Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12060. 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 07-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.2699 2.75086 -0.39013 C 1.14152 1.57165 0.21917 C 0.6062 0.31836 -0.41746 C -0.37759 -0.14402 0.68486 C -0.17424 0.95325 1.69345 C -1.11681 1.79791 2.11342 H 1.65817 3.62457 0.1267 H 1.42927 1.48441 1.26882 H 0.83886 1.05218 2.08841 H -2.14022 1.73973 1.74723 H -0.9062 2.57693 2.84143 H 0.99473 2.88717 -1.43442 H 1.38591 -0.43501 -0.60153 H 0.11285 0.50266 -1.38087 H -1.41428 -0.21508 0.33024 H -0.10822 -1.13724 1.0726 ------------- boatTS 321G 2 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5126 -0.0388 0.59124 C -0.3548 1.09397 1.56824 C -1.28709 2.00547 1.84799 C 1.14253 2.78109 -0.34254 C 1.14152 1.57165 0.21917 C 0.6062 0.31836 -0.41746 H -0.34201 -1.0247 1.04764 H 0.61511 1.15945 2.06538 H 1.54469 1.4562 1.22729 H 0.22811 0.4811 -1.43534 H 1.35715 -0.48226 -0.48431 H -1.50859 -0.07332 0.13045 H -1.11055 2.80686 2.56062 H -2.26796 1.98256 1.37659 H 0.7499 2.94597 -1.34429 H 1.53856 3.65255 0.17221 Iteration 1 RMS(Cart)= 0.10078940 RMS(Int)= 0.84857619 Iteration 2 RMS(Cart)= 0.05762515 RMS(Int)= 0.84180415 Iteration 3 RMS(Cart)= 0.05022856 RMS(Int)= 0.83908223 Iteration 4 RMS(Cart)= 0.04618271 RMS(Int)= 0.83907437 Iteration 5 RMS(Cart)= 0.04098863 RMS(Int)= 0.84133729 Iteration 6 RMS(Cart)= 0.03696803 RMS(Int)= 0.84493998 Iteration 7 RMS(Cart)= 0.03418534 RMS(Int)= 0.84855200 Iteration 8 RMS(Cart)= 0.02481896 RMS(Int)= 0.85173469 Iteration 9 RMS(Cart)= 0.01713665 RMS(Int)= 0.85419137 Iteration 10 RMS(Cart)= 0.00211921 RMS(Int)= 0.85515638 Iteration 11 RMS(Cart)= 0.00085879 RMS(Int)= 0.85552715 Iteration 12 RMS(Cart)= 0.00038446 RMS(Int)= 0.85567189 Iteration 13 RMS(Cart)= 0.00019346 RMS(Int)= 0.85573028 Iteration 14 RMS(Cart)= 0.00010833 RMS(Int)= 0.85575494 Iteration 15 RMS(Cart)= 0.00006498 RMS(Int)= 0.85576599 Iteration 16 RMS(Cart)= 0.00004038 RMS(Int)= 0.85577129 Iteration 17 RMS(Cart)= 0.00002550 RMS(Int)= 0.85577402 Iteration 18 RMS(Cart)= 0.00001623 RMS(Int)= 0.85577551 Iteration 19 RMS(Cart)= 0.00001037 RMS(Int)= 0.85577636 Iteration 20 RMS(Cart)= 0.00000664 RMS(Int)= 0.85577687 Iteration 21 RMS(Cart)= 0.00000425 RMS(Int)= 0.85577718 Iteration 22 RMS(Cart)= 0.00000273 RMS(Int)= 0.85577737 Iteration 23 RMS(Cart)= 0.00000175 RMS(Int)= 0.85577749 Iteration 24 RMS(Cart)= 0.00000112 RMS(Int)= 0.85577757 Iteration 25 RMS(Cart)= 0.00000072 RMS(Int)= 0.85577762 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.85577765 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.85577767 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.85577768 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.85577769 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.85577769 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.85577769 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.85577770 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.85577770 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.85577770 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6756 0.1613 0.1556 0.9651 2 6.7799 4.8921 -1.9272 -1.8878 0.9796 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6980 -0.1613 -0.1445 0.8961 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.5999 1.7139 1.6743 0.9769 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6770 -0.1613 -0.1655 1.0262 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6701 0.1613 0.1502 0.9312 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 0.9049 1.3208 0.4202 0.4159 0.9897 18 2.1270 2.1463 -0.0782 0.0192 -0.2461 19 2.1232 2.0696 -0.0751 -0.0536 0.7139 20 1.6904 1.6890 0.1271 -0.0015 -0.0116 21 2.1348 1.9576 -0.0820 -0.1772 2.1601 22 2.0329 2.0330 -0.0857 0.0001 -0.0009 23 2.1867 2.1747 0.0000 -0.0120 24 2.0766 2.0625 -0.0284 -0.0142 0.4988 25 2.0198 2.0436 0.0284 0.0238 0.8370 26 1.7453 1.4063 -0.3400 -0.3390 0.9970 27 1.9707 2.1028 0.0782 0.1321 1.6897 28 1.9730 2.0789 0.0751 0.1059 1.4103 29 1.9446 1.8831 -0.1168 -0.0615 0.5265 30 1.9707 1.9669 -0.0084 -0.0038 31 1.8616 1.9407 0.0857 0.0792 0.9241 32 1.7453 1.4167 -0.3400 -0.3286 0.9665 33 1.9707 2.0447 -0.0084 0.0739 34 1.9446 1.8988 -0.1168 -0.0457 0.3916 35 1.9730 2.0652 0.0751 0.0923 1.2282 36 1.9707 2.0950 0.0782 0.1244 1.5907 37 1.8616 1.8979 0.0857 0.0364 0.4243 38 2.1867 2.1838 0.0000 -0.0029 39 2.0198 2.0499 0.0284 0.0301 1.0594 40 2.0766 2.0495 -0.0284 -0.0271 0.9555 41 1.0219 1.3888 0.3617 0.3669 1.0142 42 1.9877 1.8866 -0.0085 -0.1011 43 1.7195 1.7316 0.1126 0.0122 0.1081 44 2.1232 2.0941 -0.0751 -0.0291 0.3871 45 2.1270 2.1186 -0.0782 -0.0084 0.1078 46 2.0329 2.0229 -0.0857 -0.0101 0.1175 47 1.8780 1.9498 0.0953 0.0718 0.7531 48 -1.2492 -1.1145 0.0951 0.1347 1.4164 49 3.1340 -2.7832 -2.6402 -5.9172 2.2412 50 0.0067 0.4357 0.5012 0.4290 0.8559 51 -0.0125 0.0699 -0.0093 0.0823 52 -3.1397 -2.9945 3.1321 0.1453 0.0464 53 0.0346 0.0193 -0.0173 -0.0152 0.8815 54 -1.9498 -2.0458 -0.0758 -0.0960 1.2668 55 2.1689 2.1214 -0.0409 -0.0475 1.1636 56 -2.1572 -2.1164 0.0350 0.0408 1.1674 57 2.1416 2.1017 -0.0235 -0.0399 1.6977 58 -0.0228 -0.0143 0.0114 0.0085 0.7478 59 1.9024 2.0336 0.0995 0.1312 1.3187 60 -0.0820 -0.0315 0.0410 0.0504 1.2303 61 -2.2464 -2.1475 0.0759 0.0989 1.3026 62 -2.3248 -2.0122 0.3025 0.3126 1.0337 63 1.8903 2.4334 -2.5121 0.5431 -0.2162 64 -0.2250 -0.0782 0.1187 0.1469 1.2369 65 0.8029 1.0529 0.3023 0.2500 0.8273 66 -1.2652 -0.7847 0.6292 0.4805 0.7636 67 2.9027 2.9869 0.1185 0.0843 0.7109 68 0.0000 0.0012 0.0000 0.0012 69 2.1014 2.0501 -0.0466 -0.0513 1.1005 70 -2.0872 -2.0727 -0.0219 0.0145 -0.6622 71 2.0872 2.0804 0.0219 -0.0068 -0.3128 72 -2.0946 -2.1540 -0.0247 -0.0594 2.4005 73 0.0000 0.0064 0.0000 0.0064 74 -2.1014 -2.0534 0.0466 0.0480 1.0298 75 0.0000 -0.0045 0.0000 -0.0045 76 2.0946 2.1558 0.0247 0.0613 2.4754 77 2.0687 1.9013 -0.1744 -0.1674 0.9596 78 -1.0590 -1.2416 -0.1742 -0.1826 1.0482 79 -0.0311 -0.1261 0.0093 -0.0950 80 3.1244 3.0142 -3.1321 -0.1102 0.0352 81 -2.1464 -2.5202 2.6402 -0.3738 -0.1416 82 1.0091 0.6201 -0.5012 -0.3890 0.7761 83 -1.7399 -1.9087 -0.1644 -0.1688 1.0268 84 0.0125 -0.0766 0.0093 -0.0890 85 -3.1340 2.7252 2.6402 5.8592 2.2192 86 1.3874 1.2342 -0.1642 -0.1532 0.9327 87 3.1397 3.0664 -3.1321 -0.0734 0.0234 88 -0.0067 -0.4151 -0.5012 -0.4084 0.8148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4159 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.5888 3.5878 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4277 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4342 1.5481 3.362 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4166 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.413 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 75.6765 51.8484 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.9724 121.8701 112.9112 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.5786 121.6516 113.0432 estimate D2E/DX2 ! ! A4 A(6,1,7) 96.7701 96.8549 111.4155 estimate D2E/DX2 ! ! A5 A(6,1,12) 112.1625 122.3134 112.9151 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.4821 116.4778 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.6016 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.17 118.9815 115.7271 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.0891 115.7271 118.9815 estimate D2E/DX2 ! ! A10 A(2,3,4) 80.577 100.0 61.0378 estimate D2E/DX2 ! ! A11 A(2,3,13) 120.4802 112.9112 121.8701 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.1134 113.0432 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 107.8922 111.4155 98.0317 estimate D2E/DX2 ! ! A14 A(4,3,14) 112.6971 112.9151 111.956 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.1965 106.6601 116.4778 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.171 100.0 61.0378 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1511 112.9151 111.956 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.7948 111.4155 98.0317 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.3296 113.0432 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 120.0366 112.9112 121.8701 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7429 106.6601 116.4778 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.1223 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4509 115.7271 118.9815 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4267 118.9815 115.7271 estimate D2E/DX2 ! ! A25 A(1,6,5) 79.5711 58.5519 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 108.0934 113.8847 112.9151 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.2146 98.5178 111.4155 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.9853 121.6516 113.0432 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.3871 121.8701 112.9112 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.9011 116.4778 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 111.7172 107.6038 118.5281 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -63.8563 -71.576 -60.6754 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.4639 179.564 -122.9796 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 24.9626 0.3843 57.8168 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.0032 -0.714 -1.7805 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -171.5703 -179.8938 179.016 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.1077 1.9806 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -117.2174 -111.7167 -120.4014 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 121.5473 124.2713 119.5895 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -121.2585 -123.5985 -119.5895 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.4165 122.7043 120.009 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.8188 -1.3078 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 116.5177 109.0011 120.4014 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -1.8074 -4.6962 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -123.0427 -128.7082 -120.009 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -115.2882 -133.2013 -98.5416 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 139.4228 108.3065 -179.564 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -4.4779 -12.8926 0.714 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 60.3288 46.0022 80.6381 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -44.9601 -72.49 -0.3843 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 171.1392 166.3109 179.8938 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0715 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4616 120.4014 115.0587 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7594 -119.5895 -122.0966 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.1974 119.5895 122.0966 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.4125 -120.009 -122.8446 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.3665 0.0 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.6505 -120.4014 -115.0587 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.2603 0.0 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.5186 120.009 122.8446 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.9384 118.5281 98.5416 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -71.1383 -60.6754 -80.6381 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2235 -1.7805 -0.714 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 172.6999 179.016 -179.8938 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.3944 -122.9796 179.564 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.5289 57.8168 0.3843 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -109.3603 -99.6879 -118.5281 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.3863 0.714 1.7805 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.1407 -179.564 122.9796 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 70.7164 79.4918 60.6754 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.6903 179.8938 -179.016 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.7827 -0.3843 -57.8168 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863041 2.781920 -0.053285 2 6 0 1.165891 1.424144 0.210197 3 6 0 0.969481 0.355226 -0.715658 4 6 0 -0.619660 -0.309991 1.004016 5 6 0 -0.132085 0.876214 1.605670 6 6 0 -0.862879 2.077696 1.743142 7 1 0 1.303614 3.609721 0.508773 8 1 0 1.509449 1.157617 1.211748 9 1 0 0.887969 0.860671 1.994799 10 1 0 -1.861467 2.162837 1.306404 11 1 0 -0.616772 2.808332 2.518301 12 1 0 0.387815 3.036717 -1.004288 13 1 0 1.713843 -0.439848 -0.810794 14 1 0 0.489536 0.564270 -1.675409 15 1 0 -1.674376 -0.351664 0.719402 16 1 0 -0.323542 -1.285527 1.398873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415872 0.000000 3 C 2.517719 1.427716 0.000000 4 C 3.588342 2.612578 2.434165 0.000000 5 C 2.715534 1.983006 2.621725 1.416616 0.000000 6 C 2.588799 2.625444 3.517122 2.511277 1.412982 7 H 1.093283 2.210172 3.493224 4.394131 3.276656 8 H 2.157895 1.091866 2.156453 2.594249 1.711431 9 H 2.808285 1.891969 2.758387 2.150592 1.091866 10 H 3.107244 3.303367 3.920518 2.783595 2.176172 11 H 2.967086 3.228189 4.358029 3.466555 2.191095 12 H 1.093237 2.163508 2.758992 4.030973 3.427820 13 H 3.417231 2.194799 1.093283 2.958992 3.313422 14 H 2.772862 2.179989 1.093237 3.028855 3.353983 15 H 4.105469 3.388200 3.090157 1.093237 2.161439 16 H 4.478936 3.312655 2.972410 1.093283 2.180034 6 7 8 9 10 6 C 0.000000 7 H 2.926509 0.000000 8 H 2.599397 2.559171 0.000000 9 H 2.147079 3.152508 1.042873 0.000000 10 H 1.093237 3.570354 3.518878 3.119122 0.000000 11 H 1.093283 2.892803 2.992116 2.516283 1.853274 12 H 3.167385 1.859133 3.114465 3.738964 3.340993 13 H 4.415893 4.278850 2.585410 3.200745 4.902993 14 H 3.975673 3.835120 3.118967 3.703651 4.119932 15 H 2.758325 4.960378 3.557678 3.108376 2.588877 16 H 3.423547 5.234822 3.060036 2.535558 3.776901 11 12 13 14 15 11 H 0.000000 12 H 3.670148 0.000000 13 H 5.202433 3.725895 0.000000 14 H 4.883332 2.563932 1.804090 0.000000 15 H 3.786837 4.324912 3.718777 3.355081 0.000000 16 H 4.254267 4.996299 3.122297 3.678865 1.777227 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 -1.504625 1.038999 0.165666 2 6 0 -0.964098 -0.134272 -0.413954 3 6 0 -1.006333 -1.428829 0.186638 4 6 0 1.400759 -1.066803 0.188875 5 6 0 0.997878 0.153676 -0.406875 6 6 0 1.055413 1.420463 0.216390 7 1 0 -1.756045 1.929140 -0.417177 8 1 0 -0.415110 -0.039487 -1.352997 9 1 0 0.613868 0.112623 -1.428160 10 1 0 1.365952 1.501616 1.261448 11 1 0 1.106792 2.341751 -0.370003 12 1 0 -1.932319 0.976970 1.169856 13 1 0 -1.212154 -2.315001 -0.419667 14 1 0 -1.417924 -1.534716 1.193886 15 1 0 1.898795 -1.029856 1.161378 16 1 0 1.874176 -1.842446 -0.419010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3309060 3.6962741 2.2850434 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 226.2246577618 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= 7.81D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724148. 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) = -231.384467537 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.18615 -11.18236 -11.18151 -11.17702 -11.17199 Alpha occ. eigenvalues -- -11.17002 -1.11688 -1.01685 -0.92203 -0.88005 Alpha occ. eigenvalues -- -0.84431 -0.70800 -0.66820 -0.60686 -0.60280 Alpha occ. eigenvalues -- -0.56789 -0.54832 -0.53735 -0.51376 -0.48325 Alpha occ. eigenvalues -- -0.42415 -0.26458 -0.25841 Alpha virt. eigenvalues -- 0.08816 0.11322 0.23742 0.29027 0.30195 Alpha virt. eigenvalues -- 0.31668 0.34577 0.34930 0.35679 0.35866 Alpha virt. eigenvalues -- 0.36703 0.39140 0.49876 0.50879 0.53889 Alpha virt. eigenvalues -- 0.58827 0.62130 0.83031 0.86450 0.94446 Alpha virt. eigenvalues -- 0.96224 0.98650 1.00680 1.03701 1.04068 Alpha virt. eigenvalues -- 1.04898 1.05615 1.10140 1.14375 1.20558 Alpha virt. eigenvalues -- 1.21607 1.25160 1.26997 1.29175 1.31184 Alpha virt. eigenvalues -- 1.34366 1.34760 1.34855 1.35818 1.37019 Alpha virt. eigenvalues -- 1.43024 1.49075 1.58422 1.62776 1.68695 Alpha virt. eigenvalues -- 1.76781 1.80772 2.05932 2.08894 2.27572 Alpha virt. eigenvalues -- 2.88224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247654 0.517646 -0.070414 -0.002091 -0.048667 -0.020441 2 C 0.517646 5.870945 0.403520 -0.048713 -0.518873 -0.051775 3 C -0.070414 0.403520 5.253267 0.103960 -0.049711 -0.003219 4 C -0.002091 -0.048713 0.103960 5.253814 0.396693 -0.072329 5 C -0.048667 -0.518873 -0.049711 0.396693 5.922681 0.510104 6 C -0.020441 -0.051775 -0.003219 -0.072329 0.510104 5.255676 7 H 0.387883 -0.044835 0.001840 -0.000036 0.001076 0.000864 8 H -0.045713 0.427968 -0.051052 0.000101 -0.061787 -0.000554 9 H 0.005504 -0.089642 0.006688 -0.044786 0.432059 -0.043030 10 H 0.000119 0.000655 0.000164 0.000446 -0.052506 0.394825 11 H -0.000184 0.001110 -0.000039 0.001893 -0.048132 0.389815 12 H 0.393253 -0.055040 0.000499 0.000031 0.000934 -0.000059 13 H 0.001621 -0.047545 0.387611 -0.002258 0.000451 -0.000005 14 H 0.000314 -0.052030 0.388975 -0.001542 0.001171 0.000104 15 H 0.000080 0.000779 -0.000110 0.392369 -0.052941 -0.000181 16 H -0.000017 0.000883 -0.002396 0.388713 -0.048962 0.001921 7 8 9 10 11 12 1 C 0.387883 -0.045713 0.005504 0.000119 -0.000184 0.393253 2 C -0.044835 0.427968 -0.089642 0.000655 0.001110 -0.055040 3 C 0.001840 -0.051052 0.006688 0.000164 -0.000039 0.000499 4 C -0.000036 0.000101 -0.044786 0.000446 0.001893 0.000031 5 C 0.001076 -0.061787 0.432059 -0.052506 -0.048132 0.000934 6 C 0.000864 -0.000554 -0.043030 0.394825 0.389815 -0.000059 7 H 0.463513 -0.000786 0.000110 -0.000003 0.000030 -0.022438 8 H -0.000786 0.551100 -0.045179 -0.000134 0.000216 0.002237 9 H 0.000110 -0.045179 0.519383 0.002012 -0.000913 -0.000185 10 H -0.000003 -0.000134 0.002012 0.468427 -0.022680 -0.000157 11 H 0.000030 0.000216 -0.000913 -0.022680 0.467687 0.000013 12 H -0.022438 0.002237 -0.000185 -0.000157 0.000013 0.474545 13 H -0.000043 -0.002069 0.000218 0.000001 0.000000 -0.000014 14 H 0.000023 0.002382 -0.000215 -0.000023 0.000002 0.001885 15 H 0.000001 -0.000139 0.002269 0.001539 0.000032 -0.000012 16 H 0.000000 0.000228 -0.002264 -0.000010 -0.000050 0.000001 13 14 15 16 1 C 0.001621 0.000314 0.000080 -0.000017 2 C -0.047545 -0.052030 0.000779 0.000883 3 C 0.387611 0.388975 -0.000110 -0.002396 4 C -0.002258 -0.001542 0.392369 0.388713 5 C 0.000451 0.001171 -0.052941 -0.048962 6 C -0.000005 0.000104 -0.000181 0.001921 7 H -0.000043 0.000023 0.000001 0.000000 8 H -0.002069 0.002382 -0.000139 0.000228 9 H 0.000218 -0.000215 0.002269 -0.002264 10 H 0.000001 -0.000023 0.001539 -0.000010 11 H 0.000000 0.000002 0.000032 -0.000050 12 H -0.000014 0.001885 -0.000012 0.000001 13 H 0.473976 -0.028473 0.000014 -0.000102 14 H -0.028473 0.478667 -0.000181 0.000026 15 H 0.000014 -0.000181 0.479855 -0.031837 16 H -0.000102 0.000026 -0.031837 0.482088 Mulliken charges: 1 1 C -0.366548 2 C -0.315053 3 C -0.369582 4 C -0.366265 5 C -0.383590 6 C -0.361718 7 H 0.212801 8 H 0.223180 9 H 0.257969 10 H 0.207325 11 H 0.211199 12 H 0.204507 13 H 0.216615 14 H 0.208916 15 H 0.208465 16 H 0.211778 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050761 2 C -0.091874 3 C 0.055950 4 C 0.053979 5 C -0.125621 6 C 0.056805 Electronic spatial extent (au): = 609.8333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0141 Y= 0.1144 Z= -0.3349 Tot= 0.3541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5847 YY= -37.2774 ZZ= -37.2474 XY= -0.8591 XZ= -0.2704 YZ= 0.1745 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5482 YY= 1.7591 ZZ= 1.7891 XY= -0.8591 XZ= -0.2704 YZ= 0.1745 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1508 YYY= 2.6170 ZZZ= 0.6199 XYY= -1.5762 XXY= -2.8572 XXZ= 6.9786 XZZ= 0.4191 YZZ= 0.4498 YYZ= -3.3495 XYZ= 1.5247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -433.7337 YYYY= -331.8287 ZZZZ= -90.6846 XXXY= -15.0039 XXXZ= -0.9872 YYYX= 4.3270 YYYZ= -0.1602 ZZZX= -0.8350 ZZZY= 0.5559 XXYY= -110.8662 XXZZ= -79.0259 YYZZ= -71.8905 XXYZ= 0.4459 YYXZ= 0.5844 ZZXY= 0.3033 N-N= 2.262246577618D+02 E-N=-9.900217757860D+02 KE= 2.308689969786D+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 0.028394578 -0.060328498 -0.013047974 2 6 0.087958395 0.091929671 -0.117604323 3 6 -0.011413954 0.010097350 0.010944087 4 6 0.003257777 0.009076494 -0.002397461 5 6 -0.132591980 0.002394552 0.122386934 6 6 0.008185905 -0.062635772 0.014959057 7 1 -0.014151526 -0.014909094 0.002408420 8 1 0.066994886 0.033108249 -0.090453824 9 1 -0.076312877 -0.027262729 0.065849527 10 1 0.014453686 -0.002260738 0.002451505 11 1 0.007354020 -0.004730900 -0.019451336 12 1 0.004546334 -0.002552581 0.012631936 13 1 -0.014374517 0.003452820 0.016089911 14 1 0.000403959 0.001126039 0.014230038 15 1 0.014262887 0.009646665 -0.008215872 16 1 0.013032427 0.013848470 -0.010780624 ------------------------------------------------------------------- Cartesian Forces: Max 0.132591980 RMS 0.045494237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135391279 RMS 0.044128441 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 --- 0.00727 0.01715 0.01815 0.01893 0.03142 Eigenvalues --- 0.03279 0.03555 0.03619 0.04643 0.04781 Eigenvalues --- 0.04890 0.04925 0.05083 0.05947 0.07370 Eigenvalues --- 0.07540 0.07549 0.08302 0.08432 0.08939 Eigenvalues --- 0.09353 0.09924 0.10256 0.12874 0.15951 Eigenvalues --- 0.15998 0.17391 0.21913 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38142 0.40776 Eigenvalues --- 0.42009 0.430231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D26 D30 D14 D11 1 0.23230 0.22587 0.22437 0.22346 0.22307 D15 D12 D27 D23 D28 1 0.22128 0.22090 0.21794 0.20446 0.20341 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05141 -0.05141 0.02479 0.04781 2 R2 -0.61210 0.61210 0.00169 0.01715 3 R3 0.00386 -0.00386 -0.03662 0.01815 4 R4 0.00284 -0.00284 -0.03501 0.01893 5 R5 -0.05054 0.05054 0.08430 0.03142 6 R6 0.00000 0.00000 -0.01254 0.03279 7 R7 0.54441 -0.54441 0.04599 0.03555 8 R8 -0.00386 0.00386 0.05977 0.03619 9 R9 -0.00284 0.00284 -0.00445 0.04643 10 R10 -0.05200 0.05200 -0.00057 0.00727 11 R11 -0.00284 0.00284 -0.00041 0.04890 12 R12 -0.00386 0.00386 -0.00186 0.04925 13 R13 0.05124 -0.05124 0.00547 0.05083 14 R14 0.00000 0.00000 -0.00238 0.05947 15 R15 0.00284 -0.00284 0.01183 0.07370 16 R16 0.00386 -0.00386 0.02477 0.07540 17 A1 0.13116 -0.13116 -0.00219 0.07549 18 A2 -0.00819 0.00819 0.00002 0.08302 19 A3 -0.01010 0.01010 -0.00232 0.08432 20 A4 0.03300 -0.03300 0.00232 0.08939 21 A5 -0.03344 0.03344 0.01396 0.09353 22 A6 -0.01879 0.01879 -0.01765 0.09924 23 A7 -0.00039 0.00039 -0.09483 0.10256 24 A8 -0.00833 0.00833 -0.00996 0.12874 25 A9 0.00855 -0.00855 0.00332 0.15951 26 A10 -0.10543 0.10543 -0.00058 0.15998 27 A11 0.03080 -0.03080 0.00217 0.17391 28 A12 0.02524 -0.02524 0.08872 0.21913 29 A13 -0.03598 0.03598 0.00134 0.34434 30 A14 -0.00032 0.00032 -0.00758 0.34436 31 A15 0.02800 -0.02800 -0.00949 0.34436 32 A16 -0.10511 0.10511 -0.00769 0.34436 33 A17 0.00228 -0.00228 -0.00062 0.34440 34 A18 -0.03622 0.03622 -0.00877 0.34441 35 A19 0.03199 -0.03199 -0.00588 0.34441 36 A20 0.03444 -0.03444 -0.00774 0.34441 37 A21 0.03008 -0.03008 -0.02372 0.34598 38 A22 0.00067 -0.00067 -0.03499 0.34598 39 A23 0.00869 -0.00869 -0.00948 0.38142 40 A24 -0.00936 0.00936 -0.00117 0.40776 41 A25 0.11291 -0.11291 -0.00735 0.42009 42 A26 -0.01031 0.01031 -0.08087 0.43023 43 A27 0.03214 -0.03214 0.000001000.00000 44 A28 -0.01215 0.01215 0.000001000.00000 45 A29 -0.01391 0.01391 0.000001000.00000 46 A30 -0.01851 0.01851 0.000001000.00000 47 D1 0.02603 -0.02603 0.000001000.00000 48 D2 0.02841 -0.02841 0.000001000.00000 49 D3 0.15435 -0.15435 0.000001000.00000 50 D4 0.15673 -0.15673 0.000001000.00000 51 D5 -0.00102 0.00102 0.000001000.00000 52 D6 0.00136 -0.00136 0.000001000.00000 53 D7 -0.00489 0.00489 0.000001000.00000 54 D8 -0.02315 0.02315 0.000001000.00000 55 D9 -0.01384 0.01384 0.000001000.00000 56 D10 0.01385 -0.01385 0.000001000.00000 57 D11 -0.00441 0.00441 0.000001000.00000 58 D12 0.00490 -0.00490 0.000001000.00000 59 D13 0.03039 -0.03039 0.000001000.00000 60 D14 0.01213 -0.01213 0.000001000.00000 61 D15 0.02144 -0.02144 0.000001000.00000 62 D16 0.09400 -0.09400 0.000001000.00000 63 D17 0.19564 -0.19564 0.000001000.00000 64 D18 0.03834 -0.03834 0.000001000.00000 65 D19 0.09097 -0.09097 0.000001000.00000 66 D20 0.19261 -0.19261 0.000001000.00000 67 D21 0.03531 -0.03531 0.000001000.00000 68 D22 0.00121 -0.00121 0.000001000.00000 69 D23 -0.01477 0.01477 0.000001000.00000 70 D24 -0.00296 0.00296 0.000001000.00000 71 D25 0.00472 -0.00472 0.000001000.00000 72 D26 -0.01125 0.01125 0.000001000.00000 73 D27 0.00056 -0.00056 0.000001000.00000 74 D28 0.01446 -0.01446 0.000001000.00000 75 D29 -0.00151 0.00151 0.000001000.00000 76 D30 0.01030 -0.01030 0.000001000.00000 77 D31 -0.05164 0.05164 0.000001000.00000 78 D32 -0.05216 0.05216 0.000001000.00000 79 D33 -0.00207 0.00207 0.000001000.00000 80 D34 -0.00259 0.00259 0.000001000.00000 81 D35 -0.15165 0.15165 0.000001000.00000 82 D36 -0.15218 0.15218 0.000001000.00000 83 D37 -0.04898 0.04898 0.000001000.00000 84 D38 0.00143 -0.00143 0.000001000.00000 85 D39 -0.15624 0.15624 0.000001000.00000 86 D40 -0.04847 0.04847 0.000001000.00000 87 D41 0.00194 -0.00194 0.000001000.00000 88 D42 -0.15573 0.15573 0.000001000.00000 RFO step: Lambda0=5.834543515D-02 Lambda=-1.58748751D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.145 Iteration 1 RMS(Cart)= 0.04050120 RMS(Int)= 0.00271573 Iteration 2 RMS(Cart)= 0.00373604 RMS(Int)= 0.00031274 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00031274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67561 -0.11182 0.00000 0.00386 0.00395 2.67957 R2 4.89212 0.13539 0.00000 -0.16284 -0.16301 4.72911 R3 2.06601 -0.01575 0.00000 -0.00094 -0.00094 2.06507 R4 2.06592 -0.01356 0.00000 -0.00098 -0.00098 2.06494 R5 2.69799 -0.04866 0.00000 -0.02370 -0.02372 2.67427 R6 2.06333 -0.06997 0.00000 -0.01004 -0.01004 2.05329 R7 4.59991 0.09474 0.00000 0.22502 0.22519 4.82510 R8 2.06601 -0.01370 0.00000 -0.00330 -0.00330 2.06271 R9 2.06592 -0.01245 0.00000 -0.00277 -0.00277 2.06315 R10 2.67702 -0.04436 0.00000 -0.02320 -0.02324 2.65378 R11 2.06592 -0.01199 0.00000 -0.00270 -0.00270 2.06322 R12 2.06601 -0.01272 0.00000 -0.00316 -0.00316 2.06285 R13 2.67015 -0.09999 0.00000 0.00554 0.00550 2.67565 R14 2.06333 -0.04744 0.00000 -0.00681 -0.00681 2.05652 R15 2.06592 -0.01436 0.00000 -0.00109 -0.00109 2.06483 R16 2.06601 -0.01530 0.00000 -0.00087 -0.00087 2.06513 A1 1.32080 0.05058 0.00000 0.05961 0.05954 1.38035 A2 2.14627 -0.00080 0.00000 -0.00384 -0.00537 2.14090 A3 2.06959 -0.00947 0.00000 -0.00486 -0.00457 2.06502 A4 1.68896 0.01664 0.00000 0.01665 0.01720 1.70616 A5 1.95761 -0.06096 0.00000 -0.02750 -0.02779 1.92982 A6 2.03300 0.00763 0.00000 -0.00536 -0.00560 2.02739 A7 2.17471 0.08643 0.00000 0.01461 0.01469 2.18940 A8 2.06245 -0.04861 0.00000 -0.01153 -0.01156 2.05089 A9 2.04359 -0.03886 0.00000 -0.00348 -0.00355 2.04004 A10 1.40633 0.06634 0.00000 -0.01897 -0.01901 1.38732 A11 2.10278 -0.01164 0.00000 0.00800 0.00773 2.11050 A12 2.07892 -0.01660 0.00000 0.00501 0.00455 2.08347 A13 1.88307 0.01440 0.00000 -0.00813 -0.00817 1.87491 A14 1.96694 -0.06717 0.00000 -0.01737 -0.01719 1.94974 A15 1.94074 0.01784 0.00000 0.01294 0.01264 1.95339 A16 1.41670 0.06106 0.00000 -0.01934 -0.01941 1.39729 A17 2.04467 -0.06911 0.00000 -0.01745 -0.01732 2.02736 A18 1.89883 0.01705 0.00000 -0.00795 -0.00790 1.89092 A19 2.06524 -0.01576 0.00000 0.00714 0.00674 2.07198 A20 2.09503 -0.01373 0.00000 0.00880 0.00849 2.10352 A21 1.89792 0.02006 0.00000 0.01451 0.01422 1.91214 A22 2.18380 0.07739 0.00000 0.01306 0.01308 2.19688 A23 2.04991 -0.03775 0.00000 -0.00319 -0.00321 2.04669 A24 2.04948 -0.03961 0.00000 -0.00986 -0.00988 2.03960 A25 1.38878 0.05155 0.00000 0.05379 0.05342 1.44220 A26 1.88659 -0.06836 0.00000 -0.02140 -0.02141 1.86518 A27 1.73162 0.02237 0.00000 0.01759 0.01812 1.74974 A28 2.09414 -0.00648 0.00000 -0.00547 -0.00545 2.08868 A29 2.11861 -0.00488 0.00000 -0.00629 -0.00753 2.11108 A30 2.02286 0.00875 0.00000 -0.00493 -0.00519 2.01767 D1 1.94983 -0.08038 0.00000 -0.01746 -0.01757 1.93226 D2 -1.11450 -0.06169 0.00000 -0.01085 -0.01094 -1.12544 D3 -2.78317 -0.02674 0.00000 0.04290 0.04271 -2.74046 D4 0.43568 -0.00805 0.00000 0.04952 0.04934 0.48502 D5 0.06987 -0.03641 0.00000 -0.01572 -0.01581 0.05406 D6 -2.99447 -0.01773 0.00000 -0.00910 -0.00918 -3.00365 D7 0.01933 -0.00025 0.00000 -0.00220 -0.00213 0.01720 D8 -2.04583 -0.00971 0.00000 -0.01177 -0.01116 -2.05699 D9 2.12140 -0.00375 0.00000 -0.00639 -0.00554 2.11586 D10 -2.11636 0.00543 0.00000 0.00681 0.00596 -2.11040 D11 2.10166 -0.00403 0.00000 -0.00276 -0.00307 2.09859 D12 -0.01429 0.00193 0.00000 0.00262 0.00255 -0.01174 D13 2.03362 0.01160 0.00000 0.01463 0.01403 2.04765 D14 -0.03154 0.00215 0.00000 0.00506 0.00500 -0.02654 D15 -2.14750 0.00811 0.00000 0.01044 0.01062 -2.13688 D16 -2.01216 0.08024 0.00000 0.05919 0.05899 -1.95317 D17 2.43339 0.02593 0.00000 0.07943 0.07949 2.51288 D18 -0.07815 0.03810 0.00000 0.02937 0.02925 -0.04890 D19 1.05294 0.06126 0.00000 0.05230 0.05207 1.10501 D20 -0.78470 0.00696 0.00000 0.07254 0.07257 -0.71213 D21 2.98694 0.01912 0.00000 0.02248 0.02233 3.00927 D22 0.00125 -0.00146 0.00000 0.00017 0.00012 0.00137 D23 2.05009 0.00485 0.00000 -0.00297 -0.00290 2.04720 D24 -2.07274 -0.00563 0.00000 -0.00319 -0.00319 -2.07593 D25 2.08039 0.00454 0.00000 0.00341 0.00336 2.08374 D26 -2.15395 0.01085 0.00000 0.00027 0.00034 -2.15361 D27 0.00640 0.00037 0.00000 0.00005 0.00005 0.00645 D28 -2.05339 -0.00685 0.00000 0.00261 0.00248 -2.05091 D29 -0.00454 -0.00054 0.00000 -0.00054 -0.00053 -0.00508 D30 2.15581 -0.01102 0.00000 -0.00075 -0.00082 2.15498 D31 1.90133 -0.08176 0.00000 -0.04446 -0.04439 1.85695 D32 -1.24160 -0.05925 0.00000 -0.03769 -0.03755 -1.27915 D33 -0.12607 -0.03355 0.00000 -0.01509 -0.01498 -0.14106 D34 3.01418 -0.01104 0.00000 -0.00832 -0.00815 3.00603 D35 -2.52016 -0.02820 0.00000 -0.06432 -0.06444 -2.58460 D36 0.62010 -0.00569 0.00000 -0.05755 -0.05761 0.56249 D37 -1.90870 0.09005 0.00000 0.01220 0.01231 -1.89639 D38 -0.07656 0.03958 0.00000 0.01716 0.01714 -0.05942 D39 2.72517 0.03220 0.00000 -0.04154 -0.04127 2.68389 D40 1.23423 0.06754 0.00000 0.00542 0.00549 1.23973 D41 3.06637 0.01707 0.00000 0.01038 0.01032 3.07670 D42 -0.41509 0.00970 0.00000 -0.04832 -0.04809 -0.46318 Item Value Threshold Converged? Maximum Force 0.135391 0.000450 NO RMS Force 0.044128 0.000300 NO Maximum Displacement 0.125072 0.001800 NO RMS Displacement 0.042875 0.001200 NO Predicted change in Energy=-3.421817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825897 2.775594 -0.026352 2 6 0 1.192587 1.421708 0.181391 3 6 0 1.016934 0.371594 -0.750857 4 6 0 -0.654230 -0.320830 1.051159 5 6 0 -0.154288 0.859465 1.624809 6 6 0 -0.840534 2.094855 1.712123 7 1 0 1.283566 3.601642 0.523527 8 1 0 1.572330 1.149490 1.162356 9 1 0 0.852806 0.826297 2.035884 10 1 0 -1.830019 2.197108 1.260050 11 1 0 -0.604641 2.814461 2.500019 12 1 0 0.321630 3.038718 -0.959369 13 1 0 1.753274 -0.429349 -0.838879 14 1 0 0.522751 0.577309 -1.702399 15 1 0 -1.702666 -0.353668 0.748259 16 1 0 -0.355538 -1.296059 1.440168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417965 0.000000 3 C 2.518058 1.415161 0.000000 4 C 3.597172 2.683965 2.553332 0.000000 5 C 2.712682 2.052716 2.693245 1.404319 0.000000 6 C 2.502537 2.632460 3.533566 2.511398 1.415891 7 H 1.092787 2.208494 3.482579 4.406726 3.286302 8 H 2.148117 1.086555 2.138685 2.670539 1.810853 9 H 2.837834 1.977147 2.828360 2.134653 1.088265 10 H 3.007219 3.301650 3.934640 2.786777 2.174951 11 H 2.903532 3.247433 4.377819 3.454230 2.188794 12 H 1.092721 2.162086 2.764141 4.034983 3.413740 13 H 3.433932 2.186718 1.091537 3.062694 3.371882 14 H 2.780915 2.170335 1.091772 3.126343 3.407097 15 H 4.097063 3.443223 3.188978 1.091808 2.153486 16 H 4.486071 3.371568 3.076580 1.091612 2.172758 6 7 8 9 10 6 C 0.000000 7 H 2.862686 0.000000 8 H 2.649127 2.550400 0.000000 9 H 2.140435 3.189878 1.176954 0.000000 10 H 1.092660 3.494223 3.561324 3.111044 0.000000 11 H 1.092821 2.844556 3.049700 2.508459 1.849379 12 H 3.062413 1.855042 3.104054 3.761449 3.203705 13 H 4.427985 4.280848 2.555468 3.263702 4.913630 14 H 3.977493 3.831471 3.104163 3.761076 4.115262 15 H 2.769037 4.961105 3.627197 3.095276 2.604727 16 H 3.436201 5.245414 3.126431 2.513836 3.795886 11 12 13 14 15 11 H 0.000000 12 H 3.588263 0.000000 13 H 5.218266 3.753879 0.000000 14 H 4.892461 2.578968 1.809202 0.000000 15 H 3.783036 4.303725 3.803715 3.438739 0.000000 16 H 4.252260 5.000663 3.223713 3.762530 1.783702 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 -1.422624 1.103759 0.163513 2 6 0 -1.003361 -0.121202 -0.414686 3 6 0 -1.116170 -1.395436 0.190528 4 6 0 1.420043 -1.100301 0.195356 5 6 0 1.036322 0.109572 -0.405542 6 6 0 1.063600 1.385644 0.207354 7 1 0 -1.660676 1.987115 -0.434146 8 1 0 -0.485883 -0.074563 -1.368962 9 1 0 0.680979 0.065173 -1.433201 10 1 0 1.354012 1.475540 1.256871 11 1 0 1.166899 2.294418 -0.390742 12 1 0 -1.825044 1.086564 1.179289 13 1 0 -1.340964 -2.281683 -0.405700 14 1 0 -1.515616 -1.473659 1.203588 15 1 0 1.899259 -1.070193 1.175911 16 1 0 1.860183 -1.900930 -0.402043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3194493 3.6211813 2.2553977 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 225.1856098674 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= 7.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.004420 0.000196 0.017617 Ang= 2.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724148. 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) = -231.422216108 A.U. after 16 cycles NFock= 16 Conv=0.18D-08 -V/T= 2.0026 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 0.004156587 -0.043522459 -0.001728391 2 6 0.076117020 0.046342426 -0.108547016 3 6 0.008082473 0.035363028 0.007491588 4 6 -0.007612466 0.022498672 0.026004250 5 6 -0.109910840 -0.027174411 0.093979938 6 6 0.009915746 -0.034934228 -0.003113866 7 1 -0.011057649 -0.015524139 0.001140608 8 1 0.049853109 0.025084221 -0.065929955 9 1 -0.056599654 -0.017734549 0.044051584 10 1 0.013394372 -0.002778554 0.003780175 11 1 0.006432018 -0.006443686 -0.017026049 12 1 0.004994049 -0.002698577 0.012270789 13 1 -0.016977739 0.000044893 0.017580777 14 1 0.000980409 0.000878182 0.012563521 15 1 0.013291618 0.008256587 -0.008326989 16 1 0.014940949 0.012342595 -0.014190963 ------------------------------------------------------------------- Cartesian Forces: Max 0.109910840 RMS 0.036205339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089052937 RMS 0.033766641 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 --- -0.17070 0.00711 0.01739 0.01849 0.02084 Eigenvalues --- 0.03281 0.03390 0.03691 0.04797 0.04828 Eigenvalues --- 0.04926 0.05302 0.05957 0.06232 0.07431 Eigenvalues --- 0.07563 0.07798 0.08161 0.08441 0.08741 Eigenvalues --- 0.09055 0.09983 0.12597 0.14340 0.15971 Eigenvalues --- 0.16012 0.17469 0.25002 0.34410 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.35013 0.38215 0.40506 Eigenvalues --- 0.41423 0.441571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D20 D17 D3 1 0.60763 -0.53875 -0.19929 -0.19809 -0.16172 D42 D4 D39 D35 D36 1 0.15986 -0.15976 0.15956 0.15747 0.15712 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05140 -0.05140 -0.00921 -0.17070 2 R2 -0.60763 0.60763 -0.00009 0.00711 3 R3 0.00386 -0.00386 0.00159 0.01739 4 R4 0.00285 -0.00285 -0.00302 0.01849 5 R5 -0.05089 0.05089 -0.00343 0.02084 6 R6 0.00025 -0.00025 0.00096 0.03281 7 R7 0.53875 -0.53875 -0.00533 0.03390 8 R8 -0.00376 0.00376 0.00101 0.03691 9 R9 -0.00275 0.00275 0.00695 0.04797 10 R10 -0.05094 0.05094 0.00601 0.04828 11 R11 -0.00275 0.00275 -0.00116 0.04926 12 R12 -0.00376 0.00376 0.00053 0.05302 13 R13 0.05139 -0.05139 0.02244 0.05957 14 R14 0.00017 -0.00017 0.02579 0.06232 15 R15 0.00285 -0.00285 -0.00193 0.07431 16 R16 0.00386 -0.00386 -0.00275 0.07563 17 A1 0.12921 -0.12921 0.00633 0.07798 18 A2 -0.01565 0.01565 0.00139 0.08161 19 A3 -0.01016 0.01016 0.00115 0.08441 20 A4 0.04149 -0.04149 -0.00004 0.08741 21 A5 -0.02700 0.02700 -0.00045 0.09055 22 A6 -0.02311 0.02311 -0.00368 0.09983 23 A7 -0.00047 0.00047 -0.01222 0.12597 24 A8 -0.00857 0.00857 -0.07539 0.14340 25 A9 0.00915 -0.00915 0.00769 0.15971 26 A10 -0.10439 0.10439 0.00769 0.16012 27 A11 0.02842 -0.02842 0.00153 0.17469 28 A12 0.02249 -0.02249 0.09250 0.25002 29 A13 -0.03982 0.03982 -0.01252 0.34410 30 A14 0.00008 -0.00008 0.00040 0.34434 31 A15 0.02804 -0.02804 0.00000 0.34436 32 A16 -0.10479 0.10479 -0.00016 0.34436 33 A17 -0.00237 0.00237 -0.00154 0.34439 34 A18 -0.04090 0.04090 -0.00063 0.34441 35 A19 0.03044 -0.03044 0.00000 0.34441 36 A20 0.03250 -0.03250 -0.00029 0.34441 37 A21 0.03321 -0.03321 -0.00146 0.34597 38 A22 0.00041 -0.00041 -0.04473 0.35013 39 A23 0.00865 -0.00865 -0.01063 0.38215 40 A24 -0.00906 0.00906 -0.00853 0.40506 41 A25 0.11030 -0.11030 -0.01502 0.41423 42 A26 -0.00396 0.00396 -0.08125 0.44157 43 A27 0.03876 -0.03876 0.000001000.00000 44 A28 -0.01406 0.01406 0.000001000.00000 45 A29 -0.01956 0.01956 0.000001000.00000 46 A30 -0.02246 0.02246 0.000001000.00000 47 D1 0.02741 -0.02741 0.000001000.00000 48 D2 0.02545 -0.02545 0.000001000.00000 49 D3 0.16172 -0.16172 0.000001000.00000 50 D4 0.15976 -0.15976 0.000001000.00000 51 D5 -0.00736 0.00736 0.000001000.00000 52 D6 -0.00933 0.00933 0.000001000.00000 53 D7 -0.00485 0.00485 0.000001000.00000 54 D8 -0.02040 0.02040 0.000001000.00000 55 D9 -0.01168 0.01168 0.000001000.00000 56 D10 0.01178 -0.01178 0.000001000.00000 57 D11 -0.00377 0.00377 0.000001000.00000 58 D12 0.00495 -0.00495 0.000001000.00000 59 D13 0.02687 -0.02687 0.000001000.00000 60 D14 0.01131 -0.01131 0.000001000.00000 61 D15 0.02004 -0.02004 0.000001000.00000 62 D16 0.09089 -0.09089 0.000001000.00000 63 D17 0.19809 -0.19809 0.000001000.00000 64 D18 0.03548 -0.03548 0.000001000.00000 65 D19 0.09208 -0.09208 0.000001000.00000 66 D20 0.19929 -0.19929 0.000001000.00000 67 D21 0.03667 -0.03667 0.000001000.00000 68 D22 0.00089 -0.00089 0.000001000.00000 69 D23 -0.01371 0.01371 0.000001000.00000 70 D24 -0.00448 0.00448 0.000001000.00000 71 D25 0.00546 -0.00546 0.000001000.00000 72 D26 -0.00915 0.00915 0.000001000.00000 73 D27 0.00008 -0.00008 0.000001000.00000 74 D28 0.01347 -0.01347 0.000001000.00000 75 D29 -0.00114 0.00114 0.000001000.00000 76 D30 0.00809 -0.00809 0.000001000.00000 77 D31 -0.05037 0.05037 0.000001000.00000 78 D32 -0.05002 0.05002 0.000001000.00000 79 D33 0.00532 -0.00532 0.000001000.00000 80 D34 0.00567 -0.00567 0.000001000.00000 81 D35 -0.15747 0.15747 0.000001000.00000 82 D36 -0.15712 0.15712 0.000001000.00000 83 D37 -0.04847 0.04847 0.000001000.00000 84 D38 0.00792 -0.00792 0.000001000.00000 85 D39 -0.15956 0.15956 0.000001000.00000 86 D40 -0.04877 0.04877 0.000001000.00000 87 D41 0.00762 -0.00762 0.000001000.00000 88 D42 -0.15986 0.15986 0.000001000.00000 RFO step: Lambda0=4.954581364D-04 Lambda=-8.07771868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.07076033 RMS(Int)= 0.00231472 Iteration 2 RMS(Cart)= 0.00296573 RMS(Int)= 0.00045886 Iteration 3 RMS(Cart)= 0.00000838 RMS(Int)= 0.00045881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67957 -0.07580 0.00000 -0.03520 -0.03511 2.64446 R2 4.72911 0.08905 0.00000 0.18815 0.18803 4.91714 R3 2.06507 -0.01579 0.00000 -0.01320 -0.01320 2.05187 R4 2.06494 -0.01343 0.00000 -0.01112 -0.01112 2.05382 R5 2.67427 -0.06626 0.00000 -0.05803 -0.05807 2.61620 R6 2.05329 -0.04838 0.00000 -0.02681 -0.02681 2.02648 R7 4.82510 0.08773 0.00000 0.11792 0.11805 4.94315 R8 2.06271 -0.01290 0.00000 -0.01021 -0.01021 2.05250 R9 2.06315 -0.01123 0.00000 -0.00855 -0.00855 2.05460 R10 2.65378 -0.06062 0.00000 -0.05061 -0.05060 2.60318 R11 2.06322 -0.01070 0.00000 -0.00808 -0.00808 2.05514 R12 2.06285 -0.01200 0.00000 -0.00949 -0.00949 2.05335 R13 2.67565 -0.06656 0.00000 -0.02922 -0.02929 2.64635 R14 2.05652 -0.03520 0.00000 -0.02164 -0.02164 2.03489 R15 2.06483 -0.01395 0.00000 -0.01138 -0.01138 2.05345 R16 2.06513 -0.01513 0.00000 -0.01252 -0.01252 2.05261 A1 1.38035 0.04297 0.00000 0.04871 0.04803 1.42838 A2 2.14090 -0.00294 0.00000 -0.00376 -0.00438 2.13653 A3 2.06502 -0.00703 0.00000 -0.00815 -0.00718 2.05784 A4 1.70616 0.01176 0.00000 0.00795 0.00852 1.71468 A5 1.92982 -0.04839 0.00000 -0.05167 -0.05169 1.87813 A6 2.02739 0.00698 0.00000 0.00926 0.00897 2.03636 A7 2.18940 0.05821 0.00000 0.03246 0.03251 2.22191 A8 2.05089 -0.03078 0.00000 -0.01432 -0.01455 2.03634 A9 2.04004 -0.02852 0.00000 -0.02042 -0.02066 2.01938 A10 1.38732 0.04433 0.00000 0.05963 0.05911 1.44643 A11 2.11050 -0.00709 0.00000 -0.00928 -0.01008 2.10042 A12 2.08347 -0.01033 0.00000 -0.00834 -0.00709 2.07638 A13 1.87491 0.01030 0.00000 0.01209 0.01243 1.88734 A14 1.94974 -0.05122 0.00000 -0.06268 -0.06268 1.88706 A15 1.95339 0.01393 0.00000 0.01148 0.01112 1.96451 A16 1.39729 0.04074 0.00000 0.05789 0.05758 1.45487 A17 2.02736 -0.05262 0.00000 -0.06790 -0.06814 1.95922 A18 1.89092 0.01076 0.00000 0.00695 0.00713 1.89805 A19 2.07198 -0.01007 0.00000 -0.00993 -0.00845 2.06354 A20 2.10352 -0.00785 0.00000 -0.00733 -0.00804 2.09549 A21 1.91214 0.01639 0.00000 0.01754 0.01701 1.92915 A22 2.19688 0.05317 0.00000 0.03086 0.03086 2.22774 A23 2.04669 -0.02789 0.00000 -0.02032 -0.02073 2.02596 A24 2.03960 -0.02537 0.00000 -0.01074 -0.01116 2.02845 A25 1.44220 0.04084 0.00000 0.04476 0.04368 1.48588 A26 1.86518 -0.05097 0.00000 -0.05167 -0.05142 1.81376 A27 1.74974 0.01542 0.00000 0.00749 0.00797 1.75771 A28 2.08868 -0.00498 0.00000 -0.00807 -0.00726 2.08142 A29 2.11108 -0.00530 0.00000 -0.00284 -0.00320 2.10788 A30 2.01767 0.00757 0.00000 0.01000 0.00971 2.02738 D1 1.93226 -0.06324 0.00000 -0.09905 -0.09935 1.83291 D2 -1.12544 -0.04551 0.00000 -0.06456 -0.06465 -1.19009 D3 -2.74046 -0.02140 0.00000 -0.05800 -0.05839 -2.79885 D4 0.48502 -0.00367 0.00000 -0.02351 -0.02368 0.46134 D5 0.05406 -0.03014 0.00000 -0.06515 -0.06522 -0.01117 D6 -3.00365 -0.01241 0.00000 -0.03066 -0.03051 -3.03416 D7 0.01720 -0.00074 0.00000 -0.00350 -0.00347 0.01373 D8 -2.05699 -0.00577 0.00000 -0.00637 -0.00557 -2.06256 D9 2.11586 -0.00134 0.00000 -0.00072 -0.00023 2.11563 D10 -2.11040 0.00220 0.00000 -0.00051 -0.00102 -2.11142 D11 2.09859 -0.00283 0.00000 -0.00338 -0.00312 2.09548 D12 -0.01174 0.00160 0.00000 0.00227 0.00222 -0.00952 D13 2.04765 0.00707 0.00000 0.00505 0.00424 2.05189 D14 -0.02654 0.00204 0.00000 0.00218 0.00215 -0.02440 D15 -2.13688 0.00646 0.00000 0.00783 0.00748 -2.12940 D16 -1.95317 0.06578 0.00000 0.09770 0.09770 -1.85547 D17 2.51288 0.02817 0.00000 0.04918 0.04948 2.56236 D18 -0.04890 0.03058 0.00000 0.05747 0.05748 0.00857 D19 1.10501 0.04801 0.00000 0.06365 0.06351 1.16852 D20 -0.71213 0.01040 0.00000 0.01512 0.01530 -0.69684 D21 3.00927 0.01281 0.00000 0.02342 0.02329 3.03256 D22 0.00137 -0.00032 0.00000 0.00260 0.00239 0.00375 D23 2.04720 0.00435 0.00000 0.01451 0.01316 2.06035 D24 -2.07593 -0.00336 0.00000 -0.00588 -0.00673 -2.08265 D25 2.08374 0.00320 0.00000 0.00767 0.00842 2.09217 D26 -2.15361 0.00787 0.00000 0.01958 0.01919 -2.13442 D27 0.00645 0.00016 0.00000 -0.00081 -0.00069 0.00576 D28 -2.05091 -0.00489 0.00000 -0.00952 -0.00843 -2.05934 D29 -0.00508 -0.00021 0.00000 0.00239 0.00234 -0.00274 D30 2.15498 -0.00792 0.00000 -0.01799 -0.01754 2.13744 D31 1.85695 -0.06457 0.00000 -0.09322 -0.09336 1.76359 D32 -1.27915 -0.04340 0.00000 -0.04777 -0.04783 -1.32698 D33 -0.14106 -0.02520 0.00000 -0.04536 -0.04543 -0.18649 D34 3.00603 -0.00402 0.00000 0.00009 0.00010 3.00613 D35 -2.58460 -0.02899 0.00000 -0.05241 -0.05267 -2.63727 D36 0.56249 -0.00781 0.00000 -0.00696 -0.00714 0.55535 D37 -1.89639 0.06852 0.00000 0.10368 0.10394 -1.79245 D38 -0.05942 0.03242 0.00000 0.06888 0.06889 0.00947 D39 2.68389 0.02624 0.00000 0.06848 0.06889 2.75278 D40 1.23973 0.04741 0.00000 0.05837 0.05833 1.29806 D41 3.07670 0.01131 0.00000 0.02357 0.02328 3.09997 D42 -0.46318 0.00513 0.00000 0.02317 0.02328 -0.43990 Item Value Threshold Converged? Maximum Force 0.089053 0.000450 NO RMS Force 0.033767 0.000300 NO Maximum Displacement 0.283788 0.001800 NO RMS Displacement 0.071372 0.001200 NO Predicted change in Energy=-1.082309D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858162 2.778283 -0.062321 2 6 0 1.269171 1.450443 0.099527 3 6 0 1.042551 0.390969 -0.762338 4 6 0 -0.671495 -0.318594 1.081837 5 6 0 -0.232950 0.829007 1.704990 6 6 0 -0.870983 2.074779 1.750339 7 1 0 1.321143 3.600463 0.474929 8 1 0 1.722505 1.197809 1.037951 9 1 0 0.734055 0.772313 2.175328 10 1 0 -1.831415 2.197818 1.257175 11 1 0 -0.641272 2.788526 2.536227 12 1 0 0.305347 3.033500 -0.962584 13 1 0 1.778355 -0.401597 -0.862958 14 1 0 0.493454 0.569732 -1.683555 15 1 0 -1.692404 -0.342903 0.707829 16 1 0 -0.384366 -1.292215 1.469514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399387 0.000000 3 C 2.494653 1.384432 0.000000 4 C 3.638626 2.803677 2.615801 0.000000 5 C 2.848437 2.284745 2.811848 1.377545 0.000000 6 C 2.602037 2.774028 3.579158 2.492976 1.400389 7 H 1.085803 2.183166 3.450984 4.438237 3.407231 8 H 2.110826 1.072369 2.086712 2.834191 2.098752 9 H 3.007722 2.248368 2.978334 2.088390 1.076816 10 H 3.051530 3.392985 3.950040 2.776416 2.151574 11 H 3.000143 3.373095 4.411810 3.430796 2.167348 12 H 1.086836 2.136143 2.750734 4.046037 3.502214 13 H 3.405791 2.148417 1.086137 3.129038 3.486272 14 H 2.763894 2.134658 1.087246 3.129476 3.475215 15 H 4.103696 3.515258 3.190601 1.087533 2.120780 16 H 4.523202 3.483277 3.138529 1.086588 2.139617 6 7 8 9 10 6 C 0.000000 7 H 2.959695 0.000000 8 H 2.828913 2.500166 0.000000 9 H 2.110256 3.351785 1.565793 0.000000 10 H 1.086636 3.538071 3.698435 3.075175 0.000000 11 H 1.086196 2.959605 3.219107 2.467161 1.844275 12 H 3.108512 1.849251 3.062717 3.891433 3.192405 13 H 4.469983 4.244463 2.484889 3.420499 4.927713 14 H 3.989797 3.811751 3.051498 3.871680 4.087000 15 H 2.758033 4.968485 3.760901 3.047124 2.603145 16 H 3.413548 5.276008 3.290193 2.451799 3.784094 11 12 13 14 15 11 H 0.000000 12 H 3.632875 0.000000 13 H 5.252232 3.738926 0.000000 14 H 4.900735 2.573972 1.807714 0.000000 15 H 3.775416 4.263963 3.810116 3.365946 0.000000 16 H 4.225675 5.010251 3.303178 3.765536 1.786707 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 -1.405504 1.168097 0.164302 2 6 0 -1.125193 -0.075766 -0.412340 3 6 0 -1.224270 -1.319861 0.186876 4 6 0 1.386912 -1.164558 0.191370 5 6 0 1.155652 0.057226 -0.401415 6 6 0 1.191787 1.320750 0.201321 7 1 0 -1.605059 2.053927 -0.431054 8 1 0 -0.690307 -0.064955 -1.392509 9 1 0 0.871678 0.033386 -1.439838 10 1 0 1.434062 1.398468 1.257749 11 1 0 1.349874 2.215839 -0.393362 12 1 0 -1.750566 1.184874 1.194770 13 1 0 -1.510241 -2.189347 -0.397854 14 1 0 -1.561105 -1.382004 1.218760 15 1 0 1.798609 -1.178330 1.197871 16 1 0 1.786744 -1.987192 -0.395215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3705917 3.3372273 2.1557889 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 222.6367678743 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= 8.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 0.000565 -0.000575 0.027982 Ang= 3.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724001. 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) = -231.502723586 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0027 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 -0.004226219 -0.035149208 -0.000401365 2 6 0.036195156 0.035944396 -0.045646352 3 6 -0.002081412 0.016437731 -0.006098050 4 6 -0.015028459 0.006644028 0.008711647 5 6 -0.051346459 0.002721117 0.052328145 6 6 0.008821054 -0.026643064 -0.009710038 7 1 -0.009303162 -0.011484396 0.002663280 8 1 0.026088890 0.010362366 -0.021238886 9 1 -0.018601976 -0.005461289 0.017870953 10 1 0.008567225 -0.000466478 0.003459090 11 1 0.006273977 -0.003385941 -0.013750325 12 1 0.003635705 0.000450114 0.008588898 13 1 -0.014775054 -0.003039723 0.016166856 14 1 0.000765278 -0.000604775 0.008448207 15 1 0.010523048 0.004841348 -0.008097679 16 1 0.014492410 0.008833774 -0.013294378 ------------------------------------------------------------------- Cartesian Forces: Max 0.052328145 RMS 0.018629691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045302695 RMS 0.014190976 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.14452 0.00653 0.01788 0.01807 0.02374 Eigenvalues --- 0.03015 0.03209 0.04063 0.04898 0.05217 Eigenvalues --- 0.05224 0.05570 0.06139 0.07010 0.07352 Eigenvalues --- 0.07725 0.07867 0.08038 0.08304 0.08641 Eigenvalues --- 0.08745 0.10220 0.12234 0.15878 0.15959 Eigenvalues --- 0.16134 0.17683 0.32161 0.34381 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34442 0.34601 0.38500 0.40274 0.41017 Eigenvalues --- 0.45684 0.584741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D17 R5 R10 1 0.59506 -0.50471 0.19988 -0.18908 -0.18044 D35 D20 R1 R13 D42 1 -0.16327 0.15336 0.14891 0.14408 -0.14069 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05213 0.14891 0.00067 -0.14452 2 R2 -0.61160 -0.50471 -0.00138 0.00653 3 R3 0.00407 -0.00590 0.00031 0.01788 4 R4 0.00302 -0.00606 -0.01125 0.01807 5 R5 -0.04987 -0.18908 0.00254 0.02374 6 R6 0.00063 0.03543 -0.03318 0.03015 7 R7 0.53810 0.59506 0.00706 0.03209 8 R8 -0.00360 -0.00604 0.00403 0.04063 9 R9 -0.00262 -0.00297 -0.02364 0.04898 10 R10 -0.05009 -0.18044 0.00090 0.05217 11 R11 -0.00263 -0.00250 0.00084 0.05224 12 R12 -0.00362 -0.00552 -0.00614 0.05570 13 R13 0.05145 0.14408 0.00026 0.06139 14 R14 0.00048 0.01081 0.00996 0.07010 15 R15 0.00303 -0.00502 -0.00462 0.07352 16 R16 0.00406 -0.00453 0.00383 0.07725 17 A1 0.12946 0.13220 -0.00188 0.07867 18 A2 -0.01972 -0.01047 -0.00516 0.08038 19 A3 -0.00761 -0.02746 0.01405 0.08304 20 A4 0.04244 -0.01078 -0.00891 0.08641 21 A5 -0.02815 -0.01144 -0.00817 0.08745 22 A6 -0.02271 -0.00048 -0.00086 0.10220 23 A7 -0.00157 -0.07173 -0.00357 0.12234 24 A8 -0.00779 0.06191 0.03361 0.15878 25 A9 0.00950 0.00497 0.01925 0.15959 26 A10 -0.10524 -0.11320 0.01204 0.16134 27 A11 0.03327 0.02463 -0.00143 0.17683 28 A12 0.02043 0.03863 0.01497 0.32161 29 A13 -0.04153 -0.03025 -0.02424 0.34381 30 A14 0.00152 0.01281 -0.00166 0.34435 31 A15 0.02739 0.01129 0.00000 0.34436 32 A16 -0.10565 -0.11320 -0.00018 0.34436 33 A17 -0.00044 0.02099 -0.00110 0.34440 34 A18 -0.04189 -0.04852 -0.00031 0.34441 35 A19 0.02819 0.03420 -0.00003 0.34441 36 A20 0.03597 0.04339 -0.00130 0.34442 37 A21 0.03175 0.01608 -0.00136 0.34601 38 A22 0.00051 -0.05183 -0.00790 0.38500 39 A23 0.00854 0.00511 -0.01315 0.40274 40 A24 -0.00903 0.04428 0.00070 0.41017 41 A25 0.10937 0.09299 0.02626 0.45684 42 A26 -0.00397 0.03812 -0.10912 0.58474 43 A27 0.03947 -0.02609 0.000001000.00000 44 A28 -0.01188 -0.03043 0.000001000.00000 45 A29 -0.02253 -0.00687 0.000001000.00000 46 A30 -0.02179 -0.00372 0.000001000.00000 47 D1 0.02800 0.01351 0.000001000.00000 48 D2 0.02589 0.06385 0.000001000.00000 49 D3 0.16122 0.08436 0.000001000.00000 50 D4 0.15911 0.13470 0.000001000.00000 51 D5 -0.00615 -0.04096 0.000001000.00000 52 D6 -0.00827 0.00939 0.000001000.00000 53 D7 -0.00420 -0.00750 0.000001000.00000 54 D8 -0.01762 0.00040 0.000001000.00000 55 D9 -0.00812 0.00093 0.000001000.00000 56 D10 0.00857 -0.00853 0.000001000.00000 57 D11 -0.00485 -0.00064 0.000001000.00000 58 D12 0.00465 -0.00011 0.000001000.00000 59 D13 0.02449 0.00112 0.000001000.00000 60 D14 0.01106 0.00902 0.000001000.00000 61 D15 0.02056 0.00955 0.000001000.00000 62 D16 0.08901 0.10100 0.000001000.00000 63 D17 0.19599 0.19988 0.000001000.00000 64 D18 0.03461 0.05587 0.000001000.00000 65 D19 0.09010 0.05447 0.000001000.00000 66 D20 0.19708 0.15336 0.000001000.00000 67 D21 0.03570 0.00935 0.000001000.00000 68 D22 0.00028 0.01750 0.000001000.00000 69 D23 -0.01160 0.01091 0.000001000.00000 70 D24 -0.00106 0.01114 0.000001000.00000 71 D25 0.00137 0.00754 0.000001000.00000 72 D26 -0.01050 0.00095 0.000001000.00000 73 D27 0.00003 0.00119 0.000001000.00000 74 D28 0.01075 0.01085 0.000001000.00000 75 D29 -0.00113 0.00426 0.000001000.00000 76 D30 0.00941 0.00449 0.000001000.00000 77 D31 -0.04881 -0.04531 0.000001000.00000 78 D32 -0.04909 0.01349 0.000001000.00000 79 D33 0.00535 -0.01206 0.000001000.00000 80 D34 0.00507 0.04673 0.000001000.00000 81 D35 -0.15526 -0.16327 0.000001000.00000 82 D36 -0.15554 -0.10447 0.000001000.00000 83 D37 -0.04957 -0.05649 0.000001000.00000 84 D38 0.00610 0.03754 0.000001000.00000 85 D39 -0.15966 -0.08084 0.000001000.00000 86 D40 -0.04884 -0.11634 0.000001000.00000 87 D41 0.00682 -0.02232 0.000001000.00000 88 D42 -0.15894 -0.14069 0.000001000.00000 RFO step: Lambda0=3.076650911D-06 Lambda=-5.52482562D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08047384 RMS(Int)= 0.00498591 Iteration 2 RMS(Cart)= 0.00537063 RMS(Int)= 0.00193037 Iteration 3 RMS(Cart)= 0.00004140 RMS(Int)= 0.00193016 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00193016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64446 -0.04530 0.00000 -0.07313 -0.07268 2.57178 R2 4.91714 0.02746 0.00000 0.03270 0.03269 4.94983 R3 2.05187 -0.01135 0.00000 -0.03006 -0.03006 2.02181 R4 2.05382 -0.00886 0.00000 -0.02228 -0.02228 2.03154 R5 2.61620 -0.02212 0.00000 -0.02844 -0.02816 2.58803 R6 2.02648 -0.01000 0.00000 0.01921 0.01921 2.04569 R7 4.94315 0.02628 0.00000 -0.08077 -0.08076 4.86239 R8 2.05250 -0.00929 0.00000 -0.02413 -0.02413 2.02838 R9 2.05460 -0.00764 0.00000 -0.01895 -0.01895 2.03565 R10 2.60318 -0.01723 0.00000 -0.01409 -0.01437 2.58881 R11 2.05514 -0.00720 0.00000 -0.01766 -0.01766 2.03748 R12 2.05335 -0.00883 0.00000 -0.02321 -0.02321 2.03014 R13 2.64635 -0.04165 0.00000 -0.06982 -0.07027 2.57608 R14 2.03489 -0.00861 0.00000 0.00681 0.00681 2.04170 R15 2.05345 -0.00919 0.00000 -0.02297 -0.02297 2.03047 R16 2.05261 -0.01085 0.00000 -0.02861 -0.02861 2.02401 A1 1.42838 0.01579 0.00000 0.04868 0.05504 1.48342 A2 2.13653 -0.00286 0.00000 -0.01688 -0.01688 2.11965 A3 2.05784 -0.00002 0.00000 0.01985 0.01989 2.07773 A4 1.71468 0.00391 0.00000 -0.03018 -0.03273 1.68196 A5 1.87813 -0.02069 0.00000 -0.05856 -0.06105 1.81708 A6 2.03636 0.00287 0.00000 0.01021 0.00893 2.04529 A7 2.22191 0.00985 0.00000 -0.06671 -0.06868 2.15323 A8 2.03634 -0.00753 0.00000 0.02007 0.02016 2.05650 A9 2.01938 -0.00323 0.00000 0.03982 0.03956 2.05894 A10 1.44643 0.01682 0.00000 0.06576 0.07072 1.51715 A11 2.10042 -0.00235 0.00000 0.00589 0.00653 2.10695 A12 2.07638 -0.00270 0.00000 0.00407 0.00454 2.08092 A13 1.88734 -0.00019 0.00000 -0.06246 -0.06647 1.82087 A14 1.88706 -0.02265 0.00000 -0.07890 -0.08028 1.80678 A15 1.96451 0.00774 0.00000 0.03184 0.02766 1.99217 A16 1.45487 0.01550 0.00000 0.06430 0.06897 1.52384 A17 1.95922 -0.02463 0.00000 -0.10188 -0.10389 1.85533 A18 1.89805 -0.00097 0.00000 -0.07569 -0.07966 1.81839 A19 2.06354 -0.00187 0.00000 0.01433 0.01541 2.07895 A20 2.09549 -0.00253 0.00000 0.00791 0.00791 2.10340 A21 1.92915 0.00997 0.00000 0.05002 0.04295 1.97210 A22 2.22774 0.00848 0.00000 -0.06176 -0.06316 2.16458 A23 2.02596 -0.00355 0.00000 0.03563 0.03395 2.05992 A24 2.02845 -0.00543 0.00000 0.02189 0.02045 2.04889 A25 1.48588 0.01366 0.00000 0.03236 0.03703 1.52291 A26 1.81376 -0.02071 0.00000 -0.04820 -0.04984 1.76392 A27 1.75771 0.00476 0.00000 -0.04168 -0.04387 1.71385 A28 2.08142 -0.00030 0.00000 0.00542 0.00526 2.08668 A29 2.10788 -0.00226 0.00000 0.00282 0.00244 2.11032 A30 2.02738 0.00322 0.00000 0.01388 0.01227 2.03965 D1 1.83291 -0.02922 0.00000 -0.13788 -0.13643 1.69648 D2 -1.19009 -0.01916 0.00000 -0.06864 -0.06880 -1.25889 D3 -2.79885 -0.01444 0.00000 -0.14173 -0.14002 -2.93887 D4 0.46134 -0.00438 0.00000 -0.07249 -0.07240 0.38894 D5 -0.01117 -0.01386 0.00000 -0.09642 -0.09656 -0.10772 D6 -3.03416 -0.00380 0.00000 -0.02718 -0.02893 -3.06309 D7 0.01373 -0.00106 0.00000 -0.01625 -0.01582 -0.00209 D8 -2.06256 -0.00315 0.00000 -0.02756 -0.02684 -2.08940 D9 2.11563 -0.00099 0.00000 -0.00841 -0.00857 2.10706 D10 -2.11142 0.00086 0.00000 -0.00550 -0.00502 -2.11644 D11 2.09548 -0.00123 0.00000 -0.01681 -0.01604 2.07943 D12 -0.00952 0.00093 0.00000 0.00234 0.00223 -0.00729 D13 2.05189 0.00340 0.00000 0.01839 0.01805 2.06994 D14 -0.02440 0.00131 0.00000 0.00708 0.00702 -0.01738 D15 -2.12940 0.00347 0.00000 0.02622 0.02529 -2.10410 D16 -1.85547 0.03050 0.00000 0.14149 0.13911 -1.71636 D17 2.56236 0.02117 0.00000 0.17591 0.17440 2.73677 D18 0.00857 0.01359 0.00000 0.08695 0.08643 0.09501 D19 1.16852 0.02026 0.00000 0.07176 0.07025 1.23877 D20 -0.69684 0.01094 0.00000 0.10618 0.10554 -0.59129 D21 3.03256 0.00335 0.00000 0.01722 0.01757 3.05013 D22 0.00375 -0.00024 0.00000 0.00018 -0.00033 0.00343 D23 2.06035 0.00187 0.00000 0.03292 0.03028 2.09063 D24 -2.08265 -0.00253 0.00000 -0.02460 -0.02275 -2.10540 D25 2.09217 0.00242 0.00000 0.02383 0.02222 2.11439 D26 -2.13442 0.00453 0.00000 0.05656 0.05283 -2.08159 D27 0.00576 0.00013 0.00000 -0.00096 -0.00020 0.00556 D28 -2.05934 -0.00176 0.00000 -0.02146 -0.02014 -2.07948 D29 -0.00274 0.00036 0.00000 0.01127 0.01047 0.00773 D30 2.13744 -0.00405 0.00000 -0.04624 -0.04256 2.09488 D31 1.76359 -0.02843 0.00000 -0.11013 -0.10825 1.65534 D32 -1.32698 -0.01580 0.00000 -0.00636 -0.00513 -1.33211 D33 -0.18649 -0.00847 0.00000 -0.02959 -0.02895 -0.21543 D34 3.00613 0.00417 0.00000 0.07418 0.07417 3.08030 D35 -2.63727 -0.02088 0.00000 -0.16053 -0.15977 -2.79704 D36 0.55535 -0.00824 0.00000 -0.05675 -0.05665 0.49870 D37 -1.79245 0.03112 0.00000 0.13683 0.13575 -1.65670 D38 0.00947 0.01493 0.00000 0.09976 0.09958 0.10905 D39 2.75278 0.01756 0.00000 0.16623 0.16480 2.91758 D40 1.29806 0.01852 0.00000 0.03327 0.03359 1.33164 D41 3.09997 0.00233 0.00000 -0.00381 -0.00258 3.09739 D42 -0.43990 0.00496 0.00000 0.06267 0.06264 -0.37725 Item Value Threshold Converged? Maximum Force 0.045303 0.000450 NO RMS Force 0.014191 0.000300 NO Maximum Displacement 0.331588 0.001800 NO RMS Displacement 0.082281 0.001200 NO Predicted change in Energy=-3.665380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858392 2.728864 -0.077672 2 6 0 1.354725 1.472132 0.084826 3 6 0 1.027560 0.421694 -0.730743 4 6 0 -0.670863 -0.270595 1.073905 5 6 0 -0.255825 0.820209 1.791283 6 6 0 -0.874650 2.034444 1.759520 7 1 0 1.266491 3.563165 0.453430 8 1 0 1.897973 1.257260 0.996192 9 1 0 0.692557 0.758912 2.305210 10 1 0 -1.799101 2.144345 1.223035 11 1 0 -0.641815 2.789746 2.482342 12 1 0 0.253924 2.943804 -0.940310 13 1 0 1.679593 -0.426138 -0.821062 14 1 0 0.414484 0.600419 -1.598266 15 1 0 -1.639794 -0.250049 0.601422 16 1 0 -0.363793 -1.259880 1.358779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360929 0.000000 3 C 2.403779 1.369529 0.000000 4 C 3.558301 2.849277 2.573064 0.000000 5 C 2.894380 2.435337 2.857709 1.369942 0.000000 6 C 2.619337 2.844451 3.524312 2.413463 1.363202 7 H 1.069894 2.125106 3.365739 4.340051 3.410440 8 H 2.097506 1.082532 2.106679 2.989866 2.337098 9 H 3.096181 2.424304 3.072938 2.105922 1.080420 10 H 3.015919 3.419649 3.843798 2.669662 2.111384 11 H 2.967827 3.386792 4.326476 3.369010 2.122646 12 H 1.075047 2.104397 2.646407 3.904441 3.497299 13 H 3.343806 2.128286 1.073370 3.023199 3.481891 14 H 2.653212 2.115829 1.077219 3.012830 3.462176 15 H 3.946647 3.492838 3.056252 1.078189 2.115796 16 H 4.412166 3.469892 3.021532 1.074304 2.127319 6 7 8 9 10 6 C 0.000000 7 H 2.937234 0.000000 8 H 2.978946 2.451644 0.000000 9 H 2.093059 3.409153 1.847946 0.000000 10 H 1.074479 3.464563 3.808770 3.049407 0.000000 11 H 1.071058 2.890725 3.317782 2.436434 1.828034 12 H 3.064261 1.830686 3.049158 3.936947 3.087735 13 H 4.386117 4.208269 2.486751 3.485994 4.784038 14 H 3.872082 3.703138 3.059966 3.916576 3.904280 15 H 2.673115 4.796769 3.865698 3.059535 2.478891 16 H 3.357698 5.171001 3.403388 2.467211 3.696928 11 12 13 14 15 11 H 0.000000 12 H 3.541275 0.000000 13 H 5.161717 3.661047 0.000000 14 H 4.749766 2.439290 1.805095 0.000000 15 H 3.711358 4.020423 3.615632 3.127616 0.000000 16 H 4.211789 4.830978 3.101976 3.579182 1.794861 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 -1.362303 1.161866 0.191515 2 6 0 -1.204916 -0.028066 -0.449904 3 6 0 -1.250295 -1.239299 0.187643 4 6 0 1.321918 -1.174031 0.198364 5 6 0 1.229521 0.036658 -0.436013 6 6 0 1.255868 1.238513 0.206771 7 1 0 -1.504569 2.073443 -0.350205 8 1 0 -0.862629 -0.007304 -1.476688 9 1 0 0.984649 0.040997 -1.488308 10 1 0 1.455085 1.270919 1.262122 11 1 0 1.385082 2.151345 -0.338396 12 1 0 -1.630592 1.162164 1.232546 13 1 0 -1.491035 -2.134803 -0.352950 14 1 0 -1.505716 -1.273928 1.233570 15 1 0 1.621079 -1.202246 1.233834 16 1 0 1.609892 -2.054433 -0.345779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5447622 3.2667409 2.1919716 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 224.0552007229 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.003487 -0.001648 0.017411 Ang= -2.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724043. 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) = -231.545207610 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0015 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 -0.003794292 -0.007747120 0.005543889 2 6 0.022382130 0.018635347 -0.016595249 3 6 -0.010586342 -0.011096594 0.001487898 4 6 0.002136169 -0.005769120 -0.010096226 5 6 -0.022369372 0.002143318 0.028860532 6 6 0.005190342 -0.004357125 -0.003778218 7 1 -0.004736056 0.000291389 0.005556569 8 1 0.012300640 0.005616868 -0.017936604 9 1 -0.013416117 -0.005034730 0.009263600 10 1 0.000803136 0.001764652 -0.000018845 11 1 0.005066797 0.004060450 -0.005005752 12 1 -0.000610819 0.002196397 0.002026639 13 1 -0.006701184 -0.005935342 0.009974924 14 1 -0.000586009 0.000139520 0.002505848 15 1 0.004647693 0.003331942 -0.004733468 16 1 0.010273285 0.001760149 -0.007055536 ------------------------------------------------------------------- Cartesian Forces: Max 0.028860532 RMS 0.009501430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018328846 RMS 0.007314730 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 --- -0.14585 0.00615 0.01686 0.01825 0.01996 Eigenvalues --- 0.02450 0.03370 0.04268 0.05077 0.05504 Eigenvalues --- 0.05696 0.05747 0.06207 0.07319 0.07388 Eigenvalues --- 0.07815 0.07900 0.08034 0.08131 0.08367 Eigenvalues --- 0.08531 0.10212 0.12293 0.15617 0.15745 Eigenvalues --- 0.15961 0.17401 0.31846 0.34417 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34519 0.34600 0.38668 0.40448 0.40884 Eigenvalues --- 0.45448 0.554201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 D17 1 0.61270 -0.49573 -0.19169 -0.18435 0.17083 D42 R1 D4 R13 D35 1 -0.15004 0.14863 0.14529 0.14371 -0.14073 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05289 0.14863 -0.01380 -0.14585 2 R2 -0.60825 -0.49573 0.00148 0.00615 3 R3 0.00431 -0.00561 -0.03919 0.01686 4 R4 0.00319 -0.00510 -0.00722 0.01825 5 R5 -0.04903 -0.19169 0.00700 0.01996 6 R6 0.00019 0.03512 -0.00762 0.02450 7 R7 0.53760 0.61270 0.00063 0.03370 8 R8 -0.00342 -0.00527 0.00222 0.04268 9 R9 -0.00248 -0.00174 0.01656 0.05077 10 R10 -0.05053 -0.18435 -0.00158 0.05504 11 R11 -0.00250 -0.00112 -0.00268 0.05696 12 R12 -0.00344 -0.00458 0.00385 0.05747 13 R13 0.05105 0.14371 0.00028 0.06207 14 R14 0.00024 0.01116 0.00200 0.07319 15 R15 0.00320 -0.00424 0.00531 0.07388 16 R16 0.00429 -0.00402 0.00604 0.07815 17 A1 0.13107 0.12529 0.00282 0.07900 18 A2 -0.01932 -0.00877 -0.00105 0.08034 19 A3 -0.00384 -0.02684 -0.00167 0.08131 20 A4 0.03994 -0.01034 -0.00302 0.08367 21 A5 -0.02748 0.00042 -0.00098 0.08531 22 A6 -0.02083 0.00009 -0.00045 0.10212 23 A7 -0.00047 -0.06407 -0.00148 0.12293 24 A8 -0.00846 0.05640 -0.01632 0.15617 25 A9 0.00926 0.00181 0.00355 0.15745 26 A10 -0.10377 -0.11514 0.00171 0.15961 27 A11 0.03005 0.01903 -0.00029 0.17401 28 A12 0.01542 0.03245 0.01330 0.31846 29 A13 -0.03751 -0.02125 -0.00274 0.34417 30 A14 -0.00101 0.02123 0.00027 0.34436 31 A15 0.02312 0.00528 0.00000 0.34436 32 A16 -0.10622 -0.11971 0.00041 0.34437 33 A17 -0.00136 0.03375 -0.00001 0.34441 34 A18 -0.03636 -0.03621 0.00002 0.34441 35 A19 0.02109 0.02553 -0.00004 0.34442 36 A20 0.03105 0.03610 -0.00111 0.34519 37 A21 0.02516 0.00568 -0.00053 0.34600 38 A22 0.00102 -0.04577 0.00608 0.38668 39 A23 0.00844 0.00218 0.02392 0.40448 40 A24 -0.00930 0.03777 0.00241 0.40884 41 A25 0.10855 0.08520 -0.01186 0.45448 42 A26 -0.00153 0.04822 -0.03465 0.55420 43 A27 0.03639 -0.02238 0.000001000.00000 44 A28 -0.00835 -0.02785 0.000001000.00000 45 A29 -0.01965 -0.00629 0.000001000.00000 46 A30 -0.01886 -0.00229 0.000001000.00000 47 D1 0.03607 0.04475 0.000001000.00000 48 D2 0.03298 0.08106 0.000001000.00000 49 D3 0.16320 0.10899 0.000001000.00000 50 D4 0.16011 0.14529 0.000001000.00000 51 D5 -0.00441 -0.02351 0.000001000.00000 52 D6 -0.00749 0.01280 0.000001000.00000 53 D7 -0.00297 -0.00372 0.000001000.00000 54 D8 -0.01582 0.00516 0.000001000.00000 55 D9 -0.00664 0.00111 0.000001000.00000 56 D10 0.00772 -0.00496 0.000001000.00000 57 D11 -0.00513 0.00391 0.000001000.00000 58 D12 0.00406 -0.00014 0.000001000.00000 59 D13 0.02331 -0.00150 0.000001000.00000 60 D14 0.01046 0.00738 0.000001000.00000 61 D15 0.01964 0.00333 0.000001000.00000 62 D16 0.09297 0.07881 0.000001000.00000 63 D17 0.19602 0.17083 0.000001000.00000 64 D18 0.03465 0.04104 0.000001000.00000 65 D19 0.09429 0.04789 0.000001000.00000 66 D20 0.19734 0.13991 0.000001000.00000 67 D21 0.03597 0.01012 0.000001000.00000 68 D22 0.00016 0.01632 0.000001000.00000 69 D23 -0.01078 0.00978 0.000001000.00000 70 D24 -0.00022 0.01429 0.000001000.00000 71 D25 0.00034 0.00353 0.000001000.00000 72 D26 -0.01060 -0.00301 0.000001000.00000 73 D27 -0.00005 0.00150 0.000001000.00000 74 D28 0.00983 0.00959 0.000001000.00000 75 D29 -0.00111 0.00305 0.000001000.00000 76 D30 0.00945 0.00755 0.000001000.00000 77 D31 -0.05434 -0.03091 0.000001000.00000 78 D32 -0.05488 0.01098 0.000001000.00000 79 D33 0.00501 -0.00486 0.000001000.00000 80 D34 0.00446 0.03703 0.000001000.00000 81 D35 -0.15682 -0.14073 0.000001000.00000 82 D36 -0.15737 -0.09884 0.000001000.00000 83 D37 -0.05570 -0.08093 0.000001000.00000 84 D38 0.00373 0.02128 0.000001000.00000 85 D39 -0.16235 -0.10555 0.000001000.00000 86 D40 -0.05372 -0.12541 0.000001000.00000 87 D41 0.00570 -0.02321 0.000001000.00000 88 D42 -0.16037 -0.15004 0.000001000.00000 RFO step: Lambda0=1.293551188D-03 Lambda=-3.96417726D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.07457887 RMS(Int)= 0.00355023 Iteration 2 RMS(Cart)= 0.00428540 RMS(Int)= 0.00135709 Iteration 3 RMS(Cart)= 0.00002028 RMS(Int)= 0.00135699 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00135699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57178 -0.00386 0.00000 0.03540 0.03575 2.60753 R2 4.94983 0.01133 0.00000 -0.14714 -0.14705 4.80278 R3 2.02181 0.00118 0.00000 0.00543 0.00543 2.02724 R4 2.03154 -0.00084 0.00000 -0.00248 -0.00248 2.02906 R5 2.58803 0.00848 0.00000 0.01183 0.01203 2.60006 R6 2.04569 -0.01004 0.00000 -0.00422 -0.00422 2.04147 R7 4.86239 -0.00048 0.00000 -0.10232 -0.10241 4.75998 R8 2.02838 -0.00022 0.00000 -0.00013 -0.00013 2.02824 R9 2.03565 -0.00166 0.00000 -0.00519 -0.00519 2.03046 R10 2.58881 0.00731 0.00000 0.00688 0.00668 2.59550 R11 2.03748 -0.00204 0.00000 -0.00663 -0.00663 2.03085 R12 2.03014 -0.00056 0.00000 -0.00165 -0.00165 2.02849 R13 2.57608 -0.00426 0.00000 0.02701 0.02666 2.60274 R14 2.04170 -0.00708 0.00000 -0.00708 -0.00708 2.03461 R15 2.03047 -0.00050 0.00000 -0.00071 -0.00071 2.02976 R16 2.02401 0.00059 0.00000 0.00329 0.00329 2.02730 A1 1.48342 0.00929 0.00000 0.08066 0.08251 1.56593 A2 2.11965 -0.00015 0.00000 0.00640 0.00652 2.12617 A3 2.07773 0.00023 0.00000 0.00287 0.00430 2.08203 A4 1.68196 0.00207 0.00000 -0.02174 -0.02345 1.65851 A5 1.81708 -0.01330 0.00000 -0.07409 -0.07503 1.74205 A6 2.04529 0.00044 0.00000 -0.00446 -0.00631 2.03898 A7 2.15323 0.01077 0.00000 -0.01722 -0.01898 2.13424 A8 2.05650 -0.00565 0.00000 0.01376 0.01336 2.06987 A9 2.05894 -0.00602 0.00000 -0.00814 -0.00833 2.05061 A10 1.51715 0.01099 0.00000 0.05941 0.06160 1.57875 A11 2.10695 -0.00052 0.00000 0.01185 0.01280 2.11975 A12 2.08092 -0.00154 0.00000 0.00267 0.00295 2.08387 A13 1.82087 -0.00192 0.00000 -0.06675 -0.06853 1.75233 A14 1.80678 -0.01361 0.00000 -0.07224 -0.07337 1.73341 A15 1.99217 0.00391 0.00000 0.02269 0.01824 2.01041 A16 1.52384 0.01168 0.00000 0.05957 0.06141 1.58525 A17 1.85533 -0.01551 0.00000 -0.08918 -0.09057 1.76477 A18 1.81839 -0.00254 0.00000 -0.07417 -0.07569 1.74269 A19 2.07895 -0.00129 0.00000 0.00340 0.00438 2.08332 A20 2.10340 -0.00109 0.00000 0.01452 0.01462 2.11802 A21 1.97210 0.00530 0.00000 0.03562 0.02944 2.00154 A22 2.16458 0.00933 0.00000 -0.01855 -0.01854 2.14604 A23 2.05992 -0.00626 0.00000 -0.01014 -0.01150 2.04842 A24 2.04889 -0.00392 0.00000 0.01787 0.01617 2.06507 A25 1.52291 0.00842 0.00000 0.05800 0.05868 1.58160 A26 1.76392 -0.01275 0.00000 -0.05033 -0.05060 1.71332 A27 1.71385 0.00170 0.00000 -0.03426 -0.03535 1.67850 A28 2.08668 0.00046 0.00000 0.00085 0.00185 2.08854 A29 2.11032 -0.00041 0.00000 0.01018 0.01033 2.12064 A30 2.03965 0.00074 0.00000 -0.00229 -0.00392 2.03573 D1 1.69648 -0.01827 0.00000 -0.13205 -0.13154 1.56494 D2 -1.25889 -0.01180 0.00000 -0.05768 -0.05720 -1.31609 D3 -2.93887 -0.01021 0.00000 -0.10888 -0.10833 -3.04720 D4 0.38894 -0.00373 0.00000 -0.03451 -0.03398 0.35496 D5 -0.10772 -0.00816 0.00000 -0.09173 -0.09203 -0.19975 D6 -3.06309 -0.00168 0.00000 -0.01735 -0.01768 -3.08077 D7 -0.00209 -0.00002 0.00000 -0.00321 -0.00221 -0.00429 D8 -2.08940 -0.00145 0.00000 -0.01272 -0.01110 -2.10050 D9 2.10706 0.00078 0.00000 0.01411 0.01428 2.12134 D10 -2.11644 -0.00052 0.00000 -0.01666 -0.01593 -2.13237 D11 2.07943 -0.00194 0.00000 -0.02617 -0.02482 2.05462 D12 -0.00729 0.00028 0.00000 0.00066 0.00056 -0.00674 D13 2.06994 0.00193 0.00000 0.01620 0.01519 2.08512 D14 -0.01738 0.00051 0.00000 0.00669 0.00630 -0.01108 D15 -2.10410 0.00273 0.00000 0.03352 0.03167 -2.07243 D16 -1.71636 0.01779 0.00000 0.14317 0.14244 -1.57391 D17 2.73677 0.01348 0.00000 0.18422 0.18347 2.92023 D18 0.09501 0.00822 0.00000 0.09385 0.09336 0.18837 D19 1.23877 0.01135 0.00000 0.07088 0.07106 1.30983 D20 -0.59129 0.00704 0.00000 0.11194 0.11209 -0.47920 D21 3.05013 0.00177 0.00000 0.02156 0.02198 3.07211 D22 0.00343 -0.00031 0.00000 0.00516 0.00444 0.00787 D23 2.09063 0.00022 0.00000 0.01718 0.01469 2.10532 D24 -2.10540 -0.00205 0.00000 -0.01861 -0.01691 -2.12231 D25 2.11439 0.00189 0.00000 0.02718 0.02522 2.13961 D26 -2.08159 0.00243 0.00000 0.03920 0.03547 -2.04612 D27 0.00556 0.00015 0.00000 0.00340 0.00387 0.00944 D28 -2.07948 -0.00042 0.00000 -0.00687 -0.00559 -2.08507 D29 0.00773 0.00011 0.00000 0.00515 0.00465 0.01238 D30 2.09488 -0.00216 0.00000 -0.03065 -0.02695 2.06793 D31 1.65534 -0.01637 0.00000 -0.10956 -0.10920 1.54614 D32 -1.33211 -0.00925 0.00000 -0.02656 -0.02712 -1.35924 D33 -0.21543 -0.00499 0.00000 -0.04117 -0.04061 -0.25604 D34 3.08030 0.00213 0.00000 0.04182 0.04146 3.12177 D35 -2.79704 -0.01247 0.00000 -0.15886 -0.15852 -2.95556 D36 0.49870 -0.00535 0.00000 -0.07587 -0.07645 0.42225 D37 -1.65670 0.01833 0.00000 0.11088 0.11065 -1.54606 D38 0.10905 0.00846 0.00000 0.08596 0.08615 0.19519 D39 2.91758 0.01133 0.00000 0.11580 0.11565 3.03323 D40 1.33164 0.01105 0.00000 0.02611 0.02555 1.35719 D41 3.09739 0.00118 0.00000 0.00119 0.00105 3.09845 D42 -0.37725 0.00404 0.00000 0.03103 0.03055 -0.34670 Item Value Threshold Converged? Maximum Force 0.018329 0.000450 NO RMS Force 0.007315 0.000300 NO Maximum Displacement 0.269580 0.001800 NO RMS Displacement 0.075094 0.001200 NO Predicted change in Energy=-2.340430D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826722 2.720962 -0.042281 2 6 0 1.417261 1.478094 0.060261 3 6 0 1.016122 0.408376 -0.706468 4 6 0 -0.651882 -0.257717 1.059543 5 6 0 -0.279354 0.808072 1.841694 6 6 0 -0.859732 2.052800 1.737820 7 1 0 1.199838 3.570620 0.495955 8 1 0 2.040629 1.271017 0.917922 9 1 0 0.638102 0.717094 2.397769 10 1 0 -1.753541 2.175618 1.154964 11 1 0 -0.621152 2.841667 2.424600 12 1 0 0.160232 2.920027 -0.860248 13 1 0 1.602657 -0.488435 -0.767120 14 1 0 0.343524 0.571341 -1.528387 15 1 0 -1.571231 -0.208682 0.505168 16 1 0 -0.308335 -1.252523 1.270698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379845 0.000000 3 C 2.413518 1.375893 0.000000 4 C 3.503257 2.879749 2.518871 0.000000 5 C 2.903775 2.549693 2.886372 1.373478 0.000000 6 C 2.541520 2.886033 3.492492 2.416971 1.377308 7 H 1.072769 2.148434 3.388120 4.289832 3.410380 8 H 2.120825 1.080301 2.105329 3.099467 2.539684 9 H 3.163054 2.578790 3.142371 2.098848 1.076671 10 H 2.896300 3.426208 3.776123 2.672803 2.124856 11 H 2.862937 3.406546 4.290123 3.386813 2.142921 12 H 1.073735 2.122883 2.657929 3.800418 3.457467 13 H 3.380487 2.141533 1.073300 2.910820 3.468257 14 H 2.657604 2.121064 1.074474 2.894054 3.435326 15 H 3.825270 3.460381 2.922878 1.074681 2.118734 16 H 4.335995 3.449509 2.902061 1.073429 2.138441 6 7 8 9 10 6 C 0.000000 7 H 2.843912 0.000000 8 H 3.113761 2.484584 0.000000 9 H 2.112617 3.474919 2.112785 0.000000 10 H 1.074104 3.332082 3.907713 3.064607 0.000000 11 H 1.072799 2.750827 3.438327 2.469868 1.826993 12 H 2.922732 1.828480 3.068716 3.961811 2.877108 13 H 4.335431 4.270076 2.475249 3.521391 4.696345 14 H 3.782942 3.718455 3.058453 3.939888 3.764540 15 H 2.672070 4.686366 3.924972 3.052892 2.477975 16 H 3.383401 5.112487 3.465594 2.458745 3.722119 11 12 13 14 15 11 H 0.000000 12 H 3.377414 0.000000 13 H 5.120740 3.702280 0.000000 14 H 4.659515 2.448741 1.813303 0.000000 15 H 3.727129 3.827681 3.430822 2.900012 0.000000 16 H 4.265177 4.708573 2.896278 3.403862 1.808465 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 -1.290034 1.195425 0.196948 2 6 0 -1.269411 -0.014066 -0.466888 3 6 0 -1.248432 -1.217733 0.199316 4 6 0 1.270341 -1.195656 0.201288 5 6 0 1.280125 0.011277 -0.454197 6 6 0 1.251348 1.221239 0.203177 7 1 0 -1.392186 2.126255 -0.326457 8 1 0 -1.025226 -0.022202 -1.519199 9 1 0 1.087426 0.000773 -1.513431 10 1 0 1.401007 1.252291 1.266350 11 1 0 1.358548 2.148859 -0.324959 12 1 0 -1.475783 1.211206 1.254376 13 1 0 -1.433701 -2.143591 -0.311011 14 1 0 -1.423056 -1.236962 1.259331 15 1 0 1.476927 -1.224496 1.255531 16 1 0 1.462427 -2.115047 -0.318398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4760834 3.3035534 2.2069369 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 223.5773952362 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= 7.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.002596 -0.002163 0.010274 Ang= 1.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724193. 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) = -231.567674938 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0022 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 -0.000897991 -0.016140888 0.014155437 2 6 0.002568700 0.015457342 -0.017963405 3 6 -0.006965371 -0.003768046 0.009857047 4 6 0.007410541 0.000642111 -0.007464206 5 6 -0.021474674 0.004706124 0.009642109 6 6 0.015063135 -0.006435539 -0.006437387 7 1 -0.001667052 -0.001968371 0.001942277 8 1 0.007674974 0.005621960 -0.011472374 9 1 -0.008096122 -0.001537757 0.008179788 10 1 0.000368672 0.000729323 0.000405906 11 1 0.002662780 0.000117867 -0.002630624 12 1 -0.000298364 0.001150265 0.000804790 13 1 -0.003907098 -0.002085513 0.006782696 14 1 -0.000382647 -0.000029970 0.000443124 15 1 0.001855246 0.001352558 -0.002916954 16 1 0.006085271 0.002188535 -0.003328223 ------------------------------------------------------------------- Cartesian Forces: Max 0.021474674 RMS 0.007505285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015012260 RMS 0.005044234 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 --- -0.14320 0.00602 0.01378 0.01797 0.02028 Eigenvalues --- 0.02552 0.03528 0.04462 0.05562 0.05643 Eigenvalues --- 0.05745 0.05925 0.06414 0.07403 0.07591 Eigenvalues --- 0.07806 0.07867 0.07963 0.08095 0.08425 Eigenvalues --- 0.08656 0.09781 0.12820 0.15469 0.15654 Eigenvalues --- 0.15755 0.17649 0.31779 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34522 0.34604 0.38708 0.40661 0.40821 Eigenvalues --- 0.45554 0.553571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 D42 1 0.62913 -0.48917 -0.19434 -0.18670 -0.15389 D17 D4 R1 R13 D20 1 0.15154 0.15031 0.14281 0.13857 0.13149 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05468 0.14281 -0.01029 -0.14320 2 R2 -0.60889 -0.48917 0.00134 0.00602 3 R3 0.00497 -0.00669 -0.02972 0.01378 4 R4 0.00390 -0.00501 -0.00378 0.01797 5 R5 -0.04773 -0.19434 -0.00035 0.02028 6 R6 0.00064 0.03476 -0.00735 0.02552 7 R7 0.53940 0.62913 -0.00067 0.03528 8 R8 -0.00275 -0.00560 0.00120 0.04462 9 R9 -0.00179 -0.00127 0.01130 0.05562 10 R10 -0.04936 -0.18670 -0.00065 0.05643 11 R11 -0.00181 -0.00047 0.00324 0.05745 12 R12 -0.00275 -0.00474 -0.00244 0.05925 13 R13 0.05169 0.13857 0.00125 0.06414 14 R14 0.00084 0.01163 0.00279 0.07403 15 R15 0.00388 -0.00439 0.00076 0.07591 16 R16 0.00497 -0.00480 0.00078 0.07806 17 A1 0.12481 0.11917 0.00118 0.07867 18 A2 -0.02218 -0.01134 0.00034 0.07963 19 A3 -0.00064 -0.02473 0.00052 0.08095 20 A4 0.04284 -0.00804 -0.00136 0.08425 21 A5 -0.02137 0.00546 0.00061 0.08656 22 A6 -0.01990 0.00194 -0.00018 0.09781 23 A7 0.00079 -0.05760 -0.00069 0.12820 24 A8 -0.00858 0.05024 0.00042 0.15469 25 A9 0.00950 0.00109 -0.00804 0.15654 26 A10 -0.10569 -0.11166 -0.00071 0.15755 27 A11 0.02638 0.01324 0.00039 0.17649 28 A12 0.01004 0.02688 0.00555 0.31779 29 A13 -0.03557 -0.01695 -0.00011 0.34424 30 A14 0.00381 0.02430 -0.00002 0.34436 31 A15 0.01863 0.00256 0.00003 0.34436 32 A16 -0.10890 -0.11911 -0.00015 0.34438 33 A17 0.00274 0.03857 0.00014 0.34441 34 A18 -0.03307 -0.02944 0.00003 0.34441 35 A19 0.01483 0.01947 0.00018 0.34442 36 A20 0.02550 0.02837 -0.00164 0.34522 37 A21 0.01975 0.00080 0.00080 0.34604 38 A22 0.00235 -0.04069 -0.00087 0.38708 39 A23 0.00868 0.00193 0.00397 0.40661 40 A24 -0.00978 0.03124 -0.00095 0.40821 41 A25 0.10145 0.07807 -0.01323 0.45554 42 A26 0.00477 0.05209 -0.02695 0.55357 43 A27 0.03948 -0.01749 0.000001000.00000 44 A28 -0.00638 -0.02575 0.000001000.00000 45 A29 -0.01970 -0.00811 0.000001000.00000 46 A30 -0.01743 0.00030 0.000001000.00000 47 D1 0.04596 0.05874 0.000001000.00000 48 D2 0.03692 0.08616 0.000001000.00000 49 D3 0.17294 0.12289 0.000001000.00000 50 D4 0.16390 0.15031 0.000001000.00000 51 D5 -0.00060 -0.01296 0.000001000.00000 52 D6 -0.00963 0.01446 0.000001000.00000 53 D7 -0.00121 -0.00086 0.000001000.00000 54 D8 -0.01265 0.00685 0.000001000.00000 55 D9 -0.00435 0.00002 0.000001000.00000 56 D10 0.00642 -0.00106 0.000001000.00000 57 D11 -0.00502 0.00665 0.000001000.00000 58 D12 0.00328 -0.00018 0.000001000.00000 59 D13 0.02066 -0.00216 0.000001000.00000 60 D14 0.00921 0.00555 0.000001000.00000 61 D15 0.01751 -0.00128 0.000001000.00000 62 D16 0.08323 0.06326 0.000001000.00000 63 D17 0.18784 0.15154 0.000001000.00000 64 D18 0.02799 0.03020 0.000001000.00000 65 D19 0.08963 0.04321 0.000001000.00000 66 D20 0.19425 0.13149 0.000001000.00000 67 D21 0.03439 0.01015 0.000001000.00000 68 D22 -0.00094 0.01416 0.000001000.00000 69 D23 -0.01100 0.01114 0.000001000.00000 70 D24 0.00044 0.01432 0.000001000.00000 71 D25 -0.00179 0.00083 0.000001000.00000 72 D26 -0.01185 -0.00218 0.000001000.00000 73 D27 -0.00041 0.00100 0.000001000.00000 74 D28 0.00893 0.00590 0.000001000.00000 75 D29 -0.00113 0.00289 0.000001000.00000 76 D30 0.01031 0.00607 0.000001000.00000 77 D31 -0.04797 -0.02140 0.000001000.00000 78 D32 -0.05285 0.01098 0.000001000.00000 79 D33 0.00999 0.00037 0.000001000.00000 80 D34 0.00512 0.03275 0.000001000.00000 81 D35 -0.15148 -0.12660 0.000001000.00000 82 D36 -0.15636 -0.09422 0.000001000.00000 83 D37 -0.06417 -0.09031 0.000001000.00000 84 D38 -0.00053 0.01236 0.000001000.00000 85 D39 -0.17166 -0.11736 0.000001000.00000 86 D40 -0.05687 -0.12684 0.000001000.00000 87 D41 0.00676 -0.02417 0.000001000.00000 88 D42 -0.16437 -0.15389 0.000001000.00000 RFO step: Lambda0=7.362999653D-04 Lambda=-2.70541219D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.06151197 RMS(Int)= 0.00205411 Iteration 2 RMS(Cart)= 0.00299200 RMS(Int)= 0.00051923 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00051922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60753 -0.01501 0.00000 -0.00737 -0.00722 2.60031 R2 4.80278 -0.00069 0.00000 -0.20849 -0.20855 4.59423 R3 2.02724 -0.00116 0.00000 -0.00294 -0.00294 2.02430 R4 2.02906 -0.00021 0.00000 -0.00107 -0.00107 2.02800 R5 2.60006 -0.00165 0.00000 -0.02103 -0.02099 2.57907 R6 2.04147 -0.00576 0.00000 -0.00417 -0.00417 2.03730 R7 4.75998 -0.00553 0.00000 -0.12933 -0.12927 4.63071 R8 2.02824 -0.00078 0.00000 -0.00251 -0.00251 2.02573 R9 2.03046 -0.00010 0.00000 -0.00066 -0.00066 2.02981 R10 2.59550 0.00026 0.00000 -0.01555 -0.01558 2.57991 R11 2.03085 -0.00002 0.00000 -0.00059 -0.00059 2.03026 R12 2.02849 -0.00074 0.00000 -0.00271 -0.00271 2.02578 R13 2.60274 -0.01232 0.00000 -0.00349 -0.00365 2.59909 R14 2.03461 -0.00254 0.00000 -0.00094 -0.00094 2.03368 R15 2.02976 -0.00044 0.00000 -0.00130 -0.00130 2.02846 R16 2.02730 -0.00101 0.00000 -0.00261 -0.00261 2.02469 A1 1.56593 0.00645 0.00000 0.06911 0.06954 1.63548 A2 2.12617 -0.00087 0.00000 -0.00426 -0.00497 2.12120 A3 2.08203 0.00036 0.00000 -0.00185 -0.00078 2.08125 A4 1.65851 0.00233 0.00000 0.00027 0.00012 1.65863 A5 1.74205 -0.00895 0.00000 -0.05940 -0.05966 1.68239 A6 2.03898 0.00046 0.00000 0.00248 0.00201 2.04099 A7 2.13424 0.00655 0.00000 -0.00758 -0.00820 2.12605 A8 2.06987 -0.00534 0.00000 -0.00514 -0.00518 2.06469 A9 2.05061 -0.00192 0.00000 0.00315 0.00298 2.05360 A10 1.57875 0.00719 0.00000 0.04841 0.04877 1.62753 A11 2.11975 -0.00085 0.00000 -0.00315 -0.00273 2.11702 A12 2.08387 -0.00034 0.00000 0.00573 0.00626 2.09013 A13 1.75233 -0.00089 0.00000 -0.03168 -0.03210 1.72024 A14 1.73341 -0.00881 0.00000 -0.05701 -0.05721 1.67620 A15 2.01041 0.00199 0.00000 0.01222 0.01057 2.02098 A16 1.58525 0.00647 0.00000 0.04406 0.04436 1.62961 A17 1.76477 -0.00996 0.00000 -0.06811 -0.06842 1.69634 A18 1.74269 -0.00035 0.00000 -0.03316 -0.03344 1.70925 A19 2.08332 0.00031 0.00000 0.00682 0.00755 2.09088 A20 2.11802 -0.00128 0.00000 -0.00118 -0.00119 2.11683 A21 2.00154 0.00238 0.00000 0.01723 0.01503 2.01657 A22 2.14604 0.00568 0.00000 -0.00764 -0.00760 2.13844 A23 2.04842 -0.00182 0.00000 0.00299 0.00243 2.05085 A24 2.06507 -0.00462 0.00000 -0.00511 -0.00562 2.05945 A25 1.58160 0.00533 0.00000 0.05333 0.05325 1.63484 A26 1.71332 -0.00823 0.00000 -0.04023 -0.04027 1.67306 A27 1.67850 0.00228 0.00000 -0.00812 -0.00811 1.67039 A28 2.08854 0.00059 0.00000 -0.00131 -0.00063 2.08790 A29 2.12064 -0.00102 0.00000 -0.00342 -0.00368 2.11697 A30 2.03573 0.00053 0.00000 0.00268 0.00225 2.03799 D1 1.56494 -0.01192 0.00000 -0.10006 -0.09995 1.46499 D2 -1.31609 -0.00843 0.00000 -0.05759 -0.05767 -1.37375 D3 -3.04720 -0.00520 0.00000 -0.05691 -0.05683 -3.10403 D4 0.35496 -0.00171 0.00000 -0.01445 -0.01454 0.34042 D5 -0.19975 -0.00534 0.00000 -0.07091 -0.07097 -0.27072 D6 -3.08077 -0.00185 0.00000 -0.02845 -0.02869 -3.10946 D7 -0.00429 0.00016 0.00000 0.00092 0.00146 -0.00283 D8 -2.10050 -0.00056 0.00000 -0.00308 -0.00201 -2.10251 D9 2.12134 0.00003 0.00000 0.00397 0.00462 2.12596 D10 -2.13237 0.00028 0.00000 -0.00176 -0.00206 -2.13442 D11 2.05462 -0.00044 0.00000 -0.00576 -0.00553 2.04908 D12 -0.00674 0.00015 0.00000 0.00128 0.00110 -0.00563 D13 2.08512 0.00097 0.00000 0.00708 0.00635 2.09147 D14 -0.01108 0.00024 0.00000 0.00308 0.00288 -0.00820 D15 -2.07243 0.00083 0.00000 0.01013 0.00951 -2.06292 D16 -1.57391 0.01163 0.00000 0.10969 0.10942 -1.46450 D17 2.92023 0.00828 0.00000 0.11714 0.11706 3.03730 D18 0.18837 0.00556 0.00000 0.07244 0.07240 0.26077 D19 1.30983 0.00768 0.00000 0.06652 0.06625 1.37608 D20 -0.47920 0.00433 0.00000 0.07397 0.07389 -0.40531 D21 3.07211 0.00161 0.00000 0.02927 0.02923 3.10134 D22 0.00787 -0.00042 0.00000 0.00308 0.00277 0.01064 D23 2.10532 0.00013 0.00000 0.01155 0.01036 2.11568 D24 -2.12231 -0.00045 0.00000 -0.00096 -0.00050 -2.12281 D25 2.13961 0.00020 0.00000 0.00664 0.00599 2.14561 D26 -2.04612 0.00074 0.00000 0.01511 0.01358 -2.03254 D27 0.00944 0.00017 0.00000 0.00260 0.00272 0.01216 D28 -2.08507 -0.00055 0.00000 -0.00623 -0.00549 -2.09057 D29 0.01238 -0.00001 0.00000 0.00223 0.00210 0.01447 D30 2.06793 -0.00058 0.00000 -0.01028 -0.00876 2.05917 D31 1.54614 -0.01131 0.00000 -0.09456 -0.09457 1.45158 D32 -1.35924 -0.00690 0.00000 -0.04605 -0.04597 -1.40521 D33 -0.25604 -0.00360 0.00000 -0.04238 -0.04240 -0.29844 D34 3.12177 0.00082 0.00000 0.00613 0.00620 3.12796 D35 -2.95556 -0.00786 0.00000 -0.10627 -0.10639 -3.06195 D36 0.42225 -0.00345 0.00000 -0.05776 -0.05779 0.36445 D37 -1.54606 0.01198 0.00000 0.08783 0.08775 -1.45830 D38 0.19519 0.00562 0.00000 0.07210 0.07207 0.26726 D39 3.03323 0.00608 0.00000 0.06465 0.06464 3.09787 D40 1.35719 0.00790 0.00000 0.03991 0.03996 1.39715 D41 3.09845 0.00154 0.00000 0.02419 0.02427 3.12272 D42 -0.34670 0.00200 0.00000 0.01673 0.01684 -0.32986 Item Value Threshold Converged? Maximum Force 0.015012 0.000450 NO RMS Force 0.005044 0.000300 NO Maximum Displacement 0.168176 0.001800 NO RMS Displacement 0.062002 0.001200 NO Predicted change in Energy=-1.357614D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791563 2.695481 0.000366 2 6 0 1.438899 1.481818 0.037995 3 6 0 0.994882 0.407133 -0.676528 4 6 0 -0.630009 -0.239277 1.040056 5 6 0 -0.300472 0.802334 1.858780 6 6 0 -0.827335 2.062867 1.700223 7 1 0 1.163056 3.545467 0.536104 8 1 0 2.129624 1.295792 0.844578 9 1 0 0.579492 0.695670 2.469059 10 1 0 -1.694403 2.201818 1.082884 11 1 0 -0.585509 2.856443 2.378230 12 1 0 0.078568 2.885496 -0.778880 13 1 0 1.556165 -0.505269 -0.716638 14 1 0 0.277553 0.549562 -1.463232 15 1 0 -1.508169 -0.177187 0.424225 16 1 0 -0.264046 -1.229815 1.224669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376023 0.000000 3 C 2.395008 1.364786 0.000000 4 C 3.422664 2.871702 2.450465 0.000000 5 C 2.868841 2.608135 2.874355 1.365232 0.000000 6 C 2.431162 2.869920 3.422116 2.403045 1.375379 7 H 1.071213 2.140759 3.368664 4.218215 3.378781 8 H 2.112400 1.078092 2.095499 3.163894 2.679080 9 H 3.184128 2.695679 3.185989 2.092622 1.076176 10 H 2.756007 3.380499 3.680853 2.663403 2.122172 11 H 2.752539 3.385930 4.222358 3.372859 2.137858 12 H 1.073169 2.118513 2.644313 3.684402 3.382379 13 H 3.368014 2.128787 1.071973 2.817106 3.433615 14 H 2.647885 2.114594 1.074127 2.777118 3.381386 15 H 3.704139 3.403922 2.796132 1.074368 2.115643 16 H 4.245136 3.414845 2.806964 1.071996 2.129097 6 7 8 9 10 6 C 0.000000 7 H 2.741338 0.000000 8 H 3.172403 2.467883 0.000000 9 H 2.107012 3.492593 2.324219 0.000000 10 H 1.073416 3.204595 3.937112 3.059504 0.000000 11 H 1.071418 2.631664 3.487071 2.456506 1.826500 12 H 2.764658 1.827801 3.060981 3.949098 2.660264 13 H 4.256480 4.258211 2.451545 3.541866 4.597042 14 H 3.676727 3.709031 3.051723 3.946572 3.619567 15 H 2.666374 4.583243 3.947138 3.049845 2.475517 16 H 3.374196 5.031308 3.500402 2.442858 3.720501 11 12 13 14 15 11 H 0.000000 12 H 3.226327 0.000000 13 H 5.046394 3.699251 0.000000 14 H 4.563267 2.442237 1.817944 0.000000 15 H 3.724561 3.653112 3.286237 2.698047 0.000000 16 H 4.258116 4.589922 2.758045 3.268688 1.815648 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 -1.214931 1.202058 0.196002 2 6 0 -1.303043 -0.002913 -0.462573 3 6 0 -1.228684 -1.192904 0.201531 4 6 0 1.221762 -1.201513 0.197268 5 6 0 1.305079 -0.004831 -0.454551 6 6 0 1.216227 1.201524 0.200033 7 1 0 -1.307827 2.133416 -0.324998 8 1 0 -1.148861 -0.014678 -1.529518 9 1 0 1.175345 -0.010688 -1.522863 10 1 0 1.324043 1.235264 1.267488 11 1 0 1.323834 2.129040 -0.325392 12 1 0 -1.336203 1.227061 1.262003 13 1 0 -1.392434 -2.123902 -0.303991 14 1 0 -1.339916 -1.215161 1.269652 15 1 0 1.358007 -1.240014 1.262267 16 1 0 1.365554 -2.128869 -0.320912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154618 3.4128459 2.2661551 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 225.3643883183 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= 7.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000466 -0.001428 0.006259 Ang= 0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724313. 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) = -231.581212926 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -0.007554735 -0.007328057 0.016353046 2 6 0.002745949 0.010115730 -0.010295168 3 6 -0.006242636 -0.009057572 0.005546287 4 6 0.006677798 -0.002941881 -0.008499918 5 6 -0.013461567 0.002333616 0.007066700 6 6 0.015499334 0.002257913 -0.009959580 7 1 0.000047395 0.000064129 0.000209593 8 1 0.006245748 0.004128015 -0.008141725 9 1 -0.006129888 -0.001365563 0.006649831 10 1 -0.000620507 0.000911238 0.000874743 11 1 0.000401392 0.000232771 -0.000221147 12 1 0.000177521 0.001881455 -0.000031042 13 1 -0.002232521 -0.001809285 0.003708311 14 1 0.000037103 -0.000426918 -0.000068499 15 1 0.001131874 0.000342379 -0.001472595 16 1 0.003277742 0.000662031 -0.001718838 ------------------------------------------------------------------- Cartesian Forces: Max 0.016353046 RMS 0.005958551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008779531 RMS 0.003565298 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 --- -0.14229 0.00596 0.00972 0.01730 0.02048 Eigenvalues --- 0.02591 0.03664 0.04680 0.05620 0.05710 Eigenvalues --- 0.05731 0.06034 0.06526 0.07311 0.07574 Eigenvalues --- 0.07825 0.07919 0.07943 0.08003 0.08594 Eigenvalues --- 0.08939 0.09372 0.13426 0.15290 0.15554 Eigenvalues --- 0.15711 0.17952 0.31704 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34525 0.34604 0.38671 0.40711 0.40770 Eigenvalues --- 0.45497 0.553301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 D42 1 0.63563 -0.48789 -0.19135 -0.18486 -0.15475 D4 D17 R1 R13 D20 1 0.15075 0.14550 0.14473 0.13948 0.12924 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05687 0.14473 -0.00551 -0.14229 2 R2 -0.60286 -0.48789 0.00057 0.00596 3 R3 0.00576 -0.00644 -0.02498 0.00972 4 R4 0.00456 -0.00490 -0.00098 0.01730 5 R5 -0.04583 -0.19135 0.00034 0.02048 6 R6 0.00118 0.03516 -0.00493 0.02591 7 R7 0.54710 0.63563 0.00060 0.03664 8 R8 -0.00205 -0.00536 0.00071 0.04680 9 R9 -0.00121 -0.00127 -0.00211 0.05620 10 R10 -0.04741 -0.18486 0.00146 0.05710 11 R11 -0.00123 -0.00049 0.00709 0.05731 12 R12 -0.00205 -0.00451 0.00091 0.06034 13 R13 0.05292 0.13948 0.00083 0.06526 14 R14 0.00134 0.01187 0.00167 0.07311 15 R15 0.00454 -0.00429 0.00022 0.07574 16 R16 0.00574 -0.00459 0.00008 0.07825 17 A1 0.11846 0.11839 0.00000 0.07919 18 A2 -0.02698 -0.01432 -0.00012 0.07943 19 A3 0.00045 -0.02323 0.00000 0.08003 20 A4 0.04648 -0.00680 -0.00074 0.08594 21 A5 -0.01406 0.00638 0.00072 0.08939 22 A6 -0.01965 0.00137 0.00007 0.09372 23 A7 0.00216 -0.05296 -0.00035 0.13426 24 A8 -0.00802 0.04734 -0.00022 0.15290 25 A9 0.00943 -0.00095 0.00209 0.15554 26 A10 -0.11170 -0.10822 -0.00450 0.15711 27 A11 0.02610 0.01248 0.00071 0.17952 28 A12 0.00622 0.02337 0.00741 0.31704 29 A13 -0.03365 -0.01818 0.00012 0.34424 30 A14 0.01121 0.02471 -0.00010 0.34436 31 A15 0.01596 0.00137 0.00000 0.34436 32 A16 -0.11447 -0.11625 0.00017 0.34438 33 A17 0.00952 0.03895 -0.00005 0.34441 34 A18 -0.03030 -0.02940 0.00001 0.34441 35 A19 0.01037 0.01601 0.00005 0.34442 36 A20 0.02356 0.02568 -0.00016 0.34525 37 A21 0.01648 -0.00122 0.00041 0.34604 38 A22 0.00386 -0.03692 0.00269 0.38671 39 A23 0.00867 0.00003 0.00971 0.40711 40 A24 -0.00961 0.02825 0.00626 0.40770 41 A25 0.09549 0.07650 -0.00747 0.45497 42 A26 0.01115 0.05274 -0.00992 0.55330 43 A27 0.04328 -0.01567 0.000001000.00000 44 A28 -0.00636 -0.02489 0.000001000.00000 45 A29 -0.02228 -0.01001 0.000001000.00000 46 A30 -0.01723 0.00028 0.000001000.00000 47 D1 0.05718 0.06200 0.000001000.00000 48 D2 0.04204 0.08649 0.000001000.00000 49 D3 0.18258 0.12626 0.000001000.00000 50 D4 0.16744 0.15075 0.000001000.00000 51 D5 0.00485 -0.01018 0.000001000.00000 52 D6 -0.01029 0.01431 0.000001000.00000 53 D7 0.00001 0.00131 0.000001000.00000 54 D8 -0.00996 0.00751 0.000001000.00000 55 D9 -0.00156 0.00107 0.000001000.00000 56 D10 0.00406 -0.00043 0.000001000.00000 57 D11 -0.00591 0.00578 0.000001000.00000 58 D12 0.00250 -0.00067 0.000001000.00000 59 D13 0.01826 -0.00166 0.000001000.00000 60 D14 0.00828 0.00455 0.000001000.00000 61 D15 0.01669 -0.00190 0.000001000.00000 62 D16 0.07119 0.05772 0.000001000.00000 63 D17 0.17697 0.14550 0.000001000.00000 64 D18 0.01951 0.02626 0.000001000.00000 65 D19 0.08336 0.04146 0.000001000.00000 66 D20 0.18914 0.12924 0.000001000.00000 67 D21 0.03168 0.01000 0.000001000.00000 68 D22 -0.00201 0.01223 0.000001000.00000 69 D23 -0.01087 0.01300 0.000001000.00000 70 D24 0.00179 0.01409 0.000001000.00000 71 D25 -0.00467 -0.00112 0.000001000.00000 72 D26 -0.01352 -0.00035 0.000001000.00000 73 D27 -0.00087 0.00074 0.000001000.00000 74 D28 0.00767 0.00225 0.000001000.00000 75 D29 -0.00118 0.00302 0.000001000.00000 76 D30 0.01147 0.00411 0.000001000.00000 77 D31 -0.03906 -0.01856 0.000001000.00000 78 D32 -0.04930 0.01147 0.000001000.00000 79 D33 0.01601 0.00238 0.000001000.00000 80 D34 0.00576 0.03242 0.000001000.00000 81 D35 -0.14295 -0.12214 0.000001000.00000 82 D36 -0.15319 -0.09210 0.000001000.00000 83 D37 -0.07427 -0.09242 0.000001000.00000 84 D38 -0.00638 0.00976 0.000001000.00000 85 D39 -0.18153 -0.12015 0.000001000.00000 86 D40 -0.06114 -0.12702 0.000001000.00000 87 D41 0.00674 -0.02484 0.000001000.00000 88 D42 -0.16840 -0.15475 0.000001000.00000 RFO step: Lambda0=2.127879633D-04 Lambda=-2.19608517D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.05670858 RMS(Int)= 0.00259795 Iteration 2 RMS(Cart)= 0.00372750 RMS(Int)= 0.00037376 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00037375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60031 -0.00225 0.00000 0.01550 0.01551 2.61582 R2 4.59423 -0.00557 0.00000 -0.21955 -0.21969 4.37454 R3 2.02430 0.00017 0.00000 0.00059 0.00059 2.02489 R4 2.02800 0.00024 0.00000 0.00034 0.00034 2.02833 R5 2.57907 0.00649 0.00000 0.00572 0.00570 2.58477 R6 2.03730 -0.00280 0.00000 -0.00040 -0.00040 2.03690 R7 4.63071 -0.00466 0.00000 -0.13979 -0.13966 4.49105 R8 2.02573 0.00023 0.00000 0.00051 0.00051 2.02625 R9 2.02981 -0.00003 0.00000 -0.00045 -0.00045 2.02936 R10 2.57991 0.00561 0.00000 0.00228 0.00234 2.58225 R11 2.03026 -0.00006 0.00000 -0.00067 -0.00067 2.02959 R12 2.02578 0.00021 0.00000 0.00022 0.00022 2.02599 R13 2.59909 -0.00188 0.00000 0.01459 0.01454 2.61363 R14 2.03368 -0.00111 0.00000 0.00105 0.00105 2.03473 R15 2.02846 0.00012 0.00000 0.00019 0.00019 2.02865 R16 2.02469 0.00012 0.00000 0.00036 0.00036 2.02505 A1 1.63548 0.00432 0.00000 0.05912 0.05848 1.69396 A2 2.12120 -0.00074 0.00000 -0.00397 -0.00510 2.11610 A3 2.08125 0.00062 0.00000 0.00062 0.00134 2.08259 A4 1.65863 0.00304 0.00000 0.01564 0.01596 1.67459 A5 1.68239 -0.00608 0.00000 -0.04773 -0.04774 1.63465 A6 2.04099 -0.00033 0.00000 -0.00545 -0.00549 2.03550 A7 2.12605 0.00579 0.00000 0.00482 0.00435 2.13040 A8 2.06469 -0.00436 0.00000 -0.01057 -0.01039 2.05430 A9 2.05360 -0.00186 0.00000 -0.00032 -0.00031 2.05329 A10 1.62753 0.00418 0.00000 0.04289 0.04227 1.66980 A11 2.11702 -0.00016 0.00000 0.00147 0.00150 2.11853 A12 2.09013 -0.00007 0.00000 0.00360 0.00419 2.09432 A13 1.72024 0.00056 0.00000 -0.00814 -0.00818 1.71205 A14 1.67620 -0.00624 0.00000 -0.05448 -0.05427 1.62194 A15 2.02098 0.00065 0.00000 0.00103 0.00031 2.02128 A16 1.62961 0.00417 0.00000 0.04025 0.03979 1.66940 A17 1.69634 -0.00714 0.00000 -0.06137 -0.06127 1.63507 A18 1.70925 0.00106 0.00000 -0.00653 -0.00649 1.70276 A19 2.09088 0.00048 0.00000 0.00494 0.00565 2.09653 A20 2.11683 -0.00081 0.00000 -0.00016 -0.00036 2.11647 A21 2.01657 0.00092 0.00000 0.00435 0.00355 2.02012 A22 2.13844 0.00511 0.00000 0.00308 0.00304 2.14148 A23 2.05085 -0.00177 0.00000 -0.00053 -0.00076 2.05009 A24 2.05945 -0.00384 0.00000 -0.00970 -0.00983 2.04962 A25 1.63484 0.00469 0.00000 0.05358 0.05288 1.68772 A26 1.67306 -0.00586 0.00000 -0.03493 -0.03486 1.63820 A27 1.67039 0.00247 0.00000 0.00847 0.00884 1.67923 A28 2.08790 0.00052 0.00000 -0.00050 -0.00003 2.08788 A29 2.11697 -0.00089 0.00000 -0.00434 -0.00511 2.11185 A30 2.03799 -0.00009 0.00000 -0.00392 -0.00405 2.03393 D1 1.46499 -0.00870 0.00000 -0.09023 -0.09054 1.37445 D2 -1.37375 -0.00664 0.00000 -0.06705 -0.06727 -1.44102 D3 -3.10403 -0.00250 0.00000 -0.03512 -0.03541 -3.13944 D4 0.34042 -0.00044 0.00000 -0.01194 -0.01214 0.32828 D5 -0.27072 -0.00426 0.00000 -0.06929 -0.06940 -0.34012 D6 -3.10946 -0.00221 0.00000 -0.04611 -0.04612 3.12760 D7 -0.00283 0.00014 0.00000 0.00136 0.00166 -0.00117 D8 -2.10251 -0.00033 0.00000 -0.00182 -0.00094 -2.10345 D9 2.12596 0.00032 0.00000 0.00658 0.00750 2.13346 D10 -2.13442 -0.00013 0.00000 -0.00524 -0.00604 -2.14046 D11 2.04908 -0.00060 0.00000 -0.00842 -0.00863 2.04045 D12 -0.00563 0.00005 0.00000 -0.00002 -0.00019 -0.00583 D13 2.09147 0.00064 0.00000 0.00519 0.00452 2.09600 D14 -0.00820 0.00017 0.00000 0.00201 0.00193 -0.00627 D15 -2.06292 0.00082 0.00000 0.01040 0.01037 -2.05255 D16 -1.46450 0.00878 0.00000 0.09846 0.09845 -1.36604 D17 3.03730 0.00550 0.00000 0.08064 0.08076 3.11805 D18 0.26077 0.00399 0.00000 0.06093 0.06091 0.32167 D19 1.37608 0.00631 0.00000 0.07371 0.07352 1.44960 D20 -0.40531 0.00303 0.00000 0.05590 0.05583 -0.34948 D21 3.10134 0.00152 0.00000 0.03618 0.03598 3.13732 D22 0.01064 -0.00049 0.00000 -0.00068 -0.00084 0.00980 D23 2.11568 -0.00026 0.00000 0.00287 0.00209 2.11777 D24 -2.12281 -0.00066 0.00000 -0.00761 -0.00772 -2.13053 D25 2.14561 0.00034 0.00000 0.00869 0.00864 2.15424 D26 -2.03254 0.00057 0.00000 0.01224 0.01157 -2.02097 D27 0.01216 0.00016 0.00000 0.00176 0.00176 0.01392 D28 -2.09057 -0.00027 0.00000 -0.00406 -0.00345 -2.09402 D29 0.01447 -0.00005 0.00000 -0.00051 -0.00053 0.01395 D30 2.05917 -0.00045 0.00000 -0.01099 -0.01033 2.04884 D31 1.45158 -0.00867 0.00000 -0.08961 -0.08970 1.36187 D32 -1.40521 -0.00600 0.00000 -0.05912 -0.05902 -1.46423 D33 -0.29844 -0.00291 0.00000 -0.04285 -0.04289 -0.34133 D34 3.12796 -0.00023 0.00000 -0.01236 -0.01220 3.11576 D35 -3.06195 -0.00493 0.00000 -0.07195 -0.07213 -3.13408 D36 0.36445 -0.00226 0.00000 -0.04146 -0.04144 0.32301 D37 -1.45830 0.00845 0.00000 0.08170 0.08195 -1.37636 D38 0.26726 0.00447 0.00000 0.07246 0.07250 0.33976 D39 3.09787 0.00274 0.00000 0.03888 0.03915 3.13702 D40 1.39715 0.00609 0.00000 0.05250 0.05267 1.44982 D41 3.12272 0.00211 0.00000 0.04326 0.04322 -3.11725 D42 -0.32986 0.00038 0.00000 0.00968 0.00988 -0.31999 Item Value Threshold Converged? Maximum Force 0.008780 0.000450 NO RMS Force 0.003565 0.000300 NO Maximum Displacement 0.155061 0.001800 NO RMS Displacement 0.057626 0.001200 NO Predicted change in Energy=-1.039270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754349 2.684950 0.046716 2 6 0 1.446499 1.486528 0.018156 3 6 0 0.973108 0.390340 -0.649041 4 6 0 -0.604851 -0.234011 1.014774 5 6 0 -0.320146 0.797857 1.864143 6 6 0 -0.790144 2.082905 1.662538 7 1 0 1.138468 3.536231 0.572017 8 1 0 2.203010 1.326778 0.769151 9 1 0 0.513771 0.674000 2.533915 10 1 0 -1.634345 2.244408 1.019363 11 1 0 -0.553344 2.871194 2.348738 12 1 0 0.004376 2.876688 -0.696825 13 1 0 1.528519 -0.526256 -0.681873 14 1 0 0.216190 0.505634 -1.402048 15 1 0 -1.441804 -0.165692 0.345186 16 1 0 -0.233797 -1.223222 1.196982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384233 0.000000 3 C 2.407731 1.367801 0.000000 4 C 3.362275 2.856840 2.376562 0.000000 5 C 2.831731 2.646312 2.855638 1.366468 0.000000 6 C 2.314908 2.839406 3.364109 2.412888 1.383072 7 H 1.071526 2.145443 3.378603 4.177310 3.360928 8 H 2.113093 1.077879 2.097818 3.221874 2.800908 9 H 3.207485 2.803431 3.228415 2.093702 1.076733 10 H 2.616482 3.326920 3.608317 2.683736 2.129150 11 H 2.654064 3.368721 4.179877 3.380001 2.141947 12 H 1.073348 2.126843 2.668830 3.602385 3.314425 13 H 3.382606 2.132620 1.072244 2.741402 3.413654 14 H 2.671694 2.119621 1.073889 2.657482 3.322808 15 H 3.610863 3.343512 2.670104 1.074014 2.119852 16 H 4.192058 3.399378 2.732764 1.072110 2.130099 6 7 8 9 10 6 C 0.000000 7 H 2.649706 0.000000 8 H 3.213852 2.460446 0.000000 9 H 2.108199 3.525855 2.528644 0.000000 10 H 1.073515 3.091508 3.953473 3.061773 0.000000 11 H 1.071608 2.541897 3.532394 2.449629 1.824462 12 H 2.613035 1.825136 3.063543 3.943222 2.455705 13 H 4.204781 4.269448 2.448294 3.579332 4.535911 14 H 3.590568 3.732566 3.055460 3.950785 3.508709 15 H 2.686310 4.518129 3.961298 3.052849 2.510014 16 H 3.384781 4.992603 3.552966 2.438381 3.744001 11 12 13 14 15 11 H 0.000000 12 H 3.096213 0.000000 13 H 5.006138 3.728708 0.000000 14 H 4.500716 2.482761 1.818146 0.000000 15 H 3.745164 3.526089 3.163491 2.500489 0.000000 16 H 4.265313 4.522444 2.668635 3.153789 1.817473 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 -1.149398 1.213425 0.193424 2 6 0 -1.324703 0.001680 -0.452364 3 6 0 -1.196007 -1.193847 0.199581 4 6 0 1.180485 -1.210732 0.192328 5 6 0 1.321571 -0.011911 -0.448108 6 6 0 1.165481 1.202107 0.195852 7 1 0 -1.255322 2.142496 -0.329813 8 1 0 -1.262606 -0.006242 -1.528424 9 1 0 1.266021 -0.013849 -1.523405 10 1 0 1.236887 1.248230 1.265996 11 1 0 1.286524 2.126617 -0.332326 12 1 0 -1.218812 1.253525 1.263774 13 1 0 -1.355136 -2.125720 -0.306380 14 1 0 -1.247882 -1.229054 1.271639 15 1 0 1.252378 -1.261733 1.262719 16 1 0 1.313380 -2.138609 -0.328059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4881750 3.5444361 2.3113816 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 226.4486726571 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= 7.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000093 -0.000925 0.002258 Ang= 0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724289. 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) = -231.591313808 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 -0.010228033 -0.009754588 0.017069624 2 6 0.000732915 0.004912168 -0.011373592 3 6 -0.002133167 -0.001225400 0.006419210 4 6 0.005442787 0.001418334 -0.003074905 5 6 -0.012187379 -0.000770907 0.004152100 6 6 0.017428371 0.001727073 -0.013026979 7 1 0.001387560 0.000354591 -0.001333578 8 1 0.004100324 0.002810803 -0.006388451 9 1 -0.005068933 -0.001212115 0.004580091 10 1 -0.001457365 0.000257209 0.001846708 11 1 -0.001165882 -0.000513566 0.001210728 12 1 0.001526491 0.001845932 -0.001264981 13 1 -0.000812419 -0.000546217 0.002363882 14 1 0.000456024 0.000066190 -0.000468310 15 1 0.000235241 0.000138153 -0.000295635 16 1 0.001743467 0.000492340 -0.000415914 ------------------------------------------------------------------- Cartesian Forces: Max 0.017428371 RMS 0.005628106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007047796 RMS 0.002618127 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 --- -0.14307 0.00598 0.01193 0.01657 0.02057 Eigenvalues --- 0.02578 0.03756 0.04898 0.05515 0.05732 Eigenvalues --- 0.05937 0.06090 0.06532 0.07089 0.07281 Eigenvalues --- 0.07940 0.08015 0.08049 0.08065 0.08771 Eigenvalues --- 0.09015 0.09223 0.14038 0.15200 0.15441 Eigenvalues --- 0.15863 0.18345 0.31614 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34526 0.34604 0.38592 0.40698 0.40751 Eigenvalues --- 0.45429 0.552771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 D17 1 0.61057 -0.52571 -0.19080 -0.18449 0.15470 D42 D4 R1 R13 D20 1 -0.15135 0.14663 0.14591 0.14016 0.13595 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05727 0.14591 0.00341 -0.14307 2 R2 -0.59254 -0.52571 0.00010 0.00598 3 R3 0.00623 -0.00632 -0.01947 0.01193 4 R4 0.00500 -0.00486 -0.00153 0.01657 5 R5 -0.04530 -0.19080 -0.00100 0.02057 6 R6 0.00150 0.03516 -0.00259 0.02578 7 R7 0.55991 0.61057 0.00047 0.03756 8 R8 -0.00163 -0.00532 0.00042 0.04898 9 R9 -0.00078 -0.00133 -0.00076 0.05515 10 R10 -0.04630 -0.18449 0.00027 0.05732 11 R11 -0.00079 -0.00059 -0.00463 0.05937 12 R12 -0.00162 -0.00449 0.00008 0.06090 13 R13 0.05288 0.14016 -0.00016 0.06532 14 R14 0.00163 0.01205 0.00100 0.07089 15 R15 0.00498 -0.00426 -0.00010 0.07281 16 R16 0.00623 -0.00451 0.00005 0.07940 17 A1 0.11156 0.12715 -0.00013 0.08015 18 A2 -0.03265 -0.01920 -0.00039 0.08049 19 A3 0.00027 -0.02257 -0.00022 0.08065 20 A4 0.04934 -0.00297 0.00039 0.08771 21 A5 -0.00794 -0.00128 0.00000 0.09015 22 A6 -0.01945 -0.00017 -0.00073 0.09223 23 A7 0.00262 -0.05009 -0.00045 0.14038 24 A8 -0.00660 0.04468 -0.00016 0.15200 25 A9 0.00916 -0.00245 0.00108 0.15441 26 A10 -0.11731 -0.09643 -0.00523 0.15863 27 A11 0.02760 0.01280 0.00087 0.18345 28 A12 0.00272 0.02130 0.00282 0.31614 29 A13 -0.03306 -0.02185 0.00011 0.34424 30 A14 0.01921 0.01658 0.00005 0.34436 31 A15 0.01459 0.00104 -0.00005 0.34436 32 A16 -0.11937 -0.10485 -0.00004 0.34438 33 A17 0.01704 0.02899 0.00000 0.34441 34 A18 -0.02952 -0.03214 0.00000 0.34441 35 A19 0.00661 0.01459 0.00006 0.34442 36 A20 0.02423 0.02450 0.00023 0.34526 37 A21 0.01483 -0.00151 0.00022 0.34604 38 A22 0.00461 -0.03476 -0.00005 0.38592 39 A23 0.00849 -0.00137 0.00168 0.40698 40 A24 -0.00859 0.02543 0.00260 0.40751 41 A25 0.08940 0.08381 -0.00418 0.45429 42 A26 0.01625 0.04705 -0.01064 0.55277 43 A27 0.04640 -0.01249 0.000001000.00000 44 A28 -0.00758 -0.02522 0.000001000.00000 45 A29 -0.02640 -0.01374 0.000001000.00000 46 A30 -0.01743 -0.00101 0.000001000.00000 47 D1 0.06689 0.04597 0.000001000.00000 48 D2 0.04713 0.07310 0.000001000.00000 49 D3 0.18959 0.11950 0.000001000.00000 50 D4 0.16983 0.14663 0.000001000.00000 51 D5 0.01077 -0.02232 0.000001000.00000 52 D6 -0.00899 0.00481 0.000001000.00000 53 D7 0.00079 0.00356 0.000001000.00000 54 D8 -0.00753 0.00860 0.000001000.00000 55 D9 0.00147 0.00388 0.000001000.00000 56 D10 0.00121 -0.00184 0.000001000.00000 57 D11 -0.00711 0.00320 0.000001000.00000 58 D12 0.00189 -0.00153 0.000001000.00000 59 D13 0.01591 -0.00110 0.000001000.00000 60 D14 0.00759 0.00394 0.000001000.00000 61 D15 0.01659 -0.00079 0.000001000.00000 62 D16 0.05774 0.06907 0.000001000.00000 63 D17 0.16674 0.15470 0.000001000.00000 64 D18 0.01106 0.03481 0.000001000.00000 65 D19 0.07470 0.05031 0.000001000.00000 66 D20 0.18369 0.13595 0.000001000.00000 67 D21 0.02802 0.01606 0.000001000.00000 68 D22 -0.00278 0.01033 0.000001000.00000 69 D23 -0.00945 0.01554 0.000001000.00000 70 D24 0.00464 0.01480 0.000001000.00000 71 D25 -0.00865 -0.00357 0.000001000.00000 72 D26 -0.01531 0.00164 0.000001000.00000 73 D27 -0.00122 0.00090 0.000001000.00000 74 D28 0.00551 -0.00226 0.000001000.00000 75 D29 -0.00115 0.00296 0.000001000.00000 76 D30 0.01294 0.00221 0.000001000.00000 77 D31 -0.02813 -0.03093 0.000001000.00000 78 D32 -0.04310 0.00325 0.000001000.00000 79 D33 0.02221 -0.00466 0.000001000.00000 80 D34 0.00724 0.02952 0.000001000.00000 81 D35 -0.13447 -0.13099 0.000001000.00000 82 D36 -0.14945 -0.09681 0.000001000.00000 83 D37 -0.08316 -0.07746 0.000001000.00000 84 D38 -0.01279 0.02201 0.000001000.00000 85 D39 -0.18899 -0.11263 0.000001000.00000 86 D40 -0.06530 -0.11618 0.000001000.00000 87 D41 0.00507 -0.01671 0.000001000.00000 88 D42 -0.17113 -0.15135 0.000001000.00000 RFO step: Lambda0=8.116347700D-05 Lambda=-1.50818023D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.05479243 RMS(Int)= 0.00178998 Iteration 2 RMS(Cart)= 0.00253402 RMS(Int)= 0.00042431 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00042430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61582 -0.00355 0.00000 -0.00355 -0.00360 2.61223 R2 4.37454 -0.00674 0.00000 -0.18833 -0.18835 4.18619 R3 2.02489 0.00013 0.00000 0.00124 0.00124 2.02613 R4 2.02833 0.00014 0.00000 0.00072 0.00072 2.02905 R5 2.58477 -0.00178 0.00000 0.00058 0.00054 2.58531 R6 2.03690 -0.00199 0.00000 -0.00221 -0.00221 2.03469 R7 4.49105 -0.00048 0.00000 -0.18147 -0.18145 4.30960 R8 2.02625 -0.00003 0.00000 0.00021 0.00021 2.02646 R9 2.02936 0.00001 0.00000 -0.00018 -0.00018 2.02918 R10 2.58225 -0.00089 0.00000 0.00298 0.00302 2.58527 R11 2.02959 0.00001 0.00000 -0.00038 -0.00038 2.02921 R12 2.02599 0.00008 0.00000 0.00036 0.00036 2.02636 R13 2.61363 -0.00286 0.00000 -0.00156 -0.00153 2.61210 R14 2.03473 -0.00094 0.00000 0.00023 0.00023 2.03496 R15 2.02865 0.00008 0.00000 0.00062 0.00062 2.02926 R16 2.02505 0.00014 0.00000 0.00105 0.00105 2.02610 A1 1.69396 0.00382 0.00000 0.05064 0.05036 1.74432 A2 2.11610 -0.00109 0.00000 -0.00975 -0.01147 2.10464 A3 2.08259 0.00015 0.00000 -0.00089 -0.00087 2.08172 A4 1.67459 0.00298 0.00000 0.03040 0.03059 1.70517 A5 1.63465 -0.00346 0.00000 -0.02668 -0.02657 1.60807 A6 2.03550 -0.00023 0.00000 -0.00811 -0.00819 2.02731 A7 2.13040 0.00166 0.00000 -0.00851 -0.00869 2.12172 A8 2.05430 -0.00170 0.00000 -0.00563 -0.00566 2.04863 A9 2.05329 -0.00040 0.00000 0.00682 0.00669 2.05997 A10 1.66980 0.00296 0.00000 0.05233 0.05191 1.72171 A11 2.11853 -0.00043 0.00000 -0.00398 -0.00479 2.11374 A12 2.09432 -0.00013 0.00000 -0.00251 -0.00174 2.09258 A13 1.71205 0.00123 0.00000 0.01108 0.01103 1.72309 A14 1.62194 -0.00439 0.00000 -0.05086 -0.05060 1.57133 A15 2.02128 0.00056 0.00000 0.00127 0.00120 2.02248 A16 1.66940 0.00246 0.00000 0.04963 0.04934 1.71874 A17 1.63507 -0.00486 0.00000 -0.05740 -0.05716 1.57791 A18 1.70276 0.00193 0.00000 0.01511 0.01503 1.71779 A19 2.09653 0.00032 0.00000 -0.00121 -0.00042 2.09611 A20 2.11647 -0.00080 0.00000 -0.00479 -0.00563 2.11084 A21 2.02012 0.00058 0.00000 0.00253 0.00254 2.02266 A22 2.14148 0.00114 0.00000 -0.01141 -0.01160 2.12988 A23 2.05009 -0.00026 0.00000 0.00697 0.00684 2.05692 A24 2.04962 -0.00139 0.00000 -0.00290 -0.00294 2.04668 A25 1.68772 0.00415 0.00000 0.05334 0.05319 1.74091 A26 1.63820 -0.00366 0.00000 -0.02621 -0.02611 1.61209 A27 1.67923 0.00273 0.00000 0.02678 0.02689 1.70611 A28 2.08788 0.00013 0.00000 -0.00227 -0.00229 2.08559 A29 2.11185 -0.00116 0.00000 -0.00912 -0.01076 2.10110 A30 2.03393 -0.00011 0.00000 -0.00728 -0.00739 2.02654 D1 1.37445 -0.00626 0.00000 -0.09387 -0.09383 1.28062 D2 -1.44102 -0.00461 0.00000 -0.06954 -0.06952 -1.51055 D3 -3.13944 -0.00051 0.00000 -0.02735 -0.02764 3.11610 D4 0.32828 0.00113 0.00000 -0.00301 -0.00334 0.32494 D5 -0.34012 -0.00449 0.00000 -0.09224 -0.09217 -0.43229 D6 3.12760 -0.00284 0.00000 -0.06790 -0.06787 3.05973 D7 -0.00117 0.00013 0.00000 0.00061 0.00060 -0.00057 D8 -2.10345 0.00003 0.00000 -0.00033 0.00028 -2.10317 D9 2.13346 0.00035 0.00000 0.00764 0.00877 2.14223 D10 -2.14046 -0.00016 0.00000 -0.00612 -0.00729 -2.14775 D11 2.04045 -0.00026 0.00000 -0.00707 -0.00762 2.03283 D12 -0.00583 0.00006 0.00000 0.00091 0.00088 -0.00495 D13 2.09600 0.00021 0.00000 0.00228 0.00167 2.09767 D14 -0.00627 0.00011 0.00000 0.00134 0.00134 -0.00493 D15 -2.05255 0.00043 0.00000 0.00931 0.00984 -2.04271 D16 -1.36604 0.00685 0.00000 0.09385 0.09386 -1.27218 D17 3.11805 0.00356 0.00000 0.04759 0.04774 -3.11739 D18 0.32167 0.00347 0.00000 0.06510 0.06511 0.38678 D19 1.44960 0.00498 0.00000 0.06732 0.06719 1.51680 D20 -0.34948 0.00169 0.00000 0.02106 0.02107 -0.32841 D21 3.13732 0.00160 0.00000 0.03858 0.03844 -3.10742 D22 0.00980 -0.00037 0.00000 -0.00219 -0.00212 0.00768 D23 2.11777 -0.00046 0.00000 -0.00558 -0.00632 2.11145 D24 -2.13053 -0.00048 0.00000 -0.01128 -0.01206 -2.14259 D25 2.15424 0.00014 0.00000 0.00826 0.00906 2.16331 D26 -2.02097 0.00005 0.00000 0.00487 0.00486 -2.01611 D27 0.01392 0.00003 0.00000 -0.00084 -0.00089 0.01303 D28 -2.09402 0.00005 0.00000 0.00158 0.00241 -2.09162 D29 0.01395 -0.00004 0.00000 -0.00181 -0.00180 0.01215 D30 2.04884 -0.00006 0.00000 -0.00751 -0.00754 2.04130 D31 1.36187 -0.00705 0.00000 -0.09517 -0.09510 1.26678 D32 -1.46423 -0.00493 0.00000 -0.06802 -0.06785 -1.53208 D33 -0.34133 -0.00290 0.00000 -0.05753 -0.05753 -0.39886 D34 3.11576 -0.00077 0.00000 -0.03038 -0.03029 3.08547 D35 -3.13408 -0.00335 0.00000 -0.04633 -0.04644 3.10267 D36 0.32301 -0.00123 0.00000 -0.01918 -0.01920 0.30381 D37 -1.37636 0.00634 0.00000 0.09425 0.09419 -1.28217 D38 0.33976 0.00455 0.00000 0.09476 0.09468 0.43444 D39 3.13702 0.00072 0.00000 0.03058 0.03082 -3.11535 D40 1.44982 0.00441 0.00000 0.06878 0.06877 1.51859 D41 -3.11725 0.00262 0.00000 0.06929 0.06926 -3.04799 D42 -0.31999 -0.00121 0.00000 0.00511 0.00540 -0.31459 Item Value Threshold Converged? Maximum Force 0.007048 0.000450 NO RMS Force 0.002618 0.000300 NO Maximum Displacement 0.154246 0.001800 NO RMS Displacement 0.054693 0.001200 NO Predicted change in Energy=-7.668579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725089 2.667013 0.082755 2 6 0 1.451853 1.494270 -0.002829 3 6 0 0.943312 0.379369 -0.611145 4 6 0 -0.571330 -0.221108 0.984525 5 6 0 -0.340400 0.792803 1.873494 6 6 0 -0.751856 2.089663 1.629549 7 1 0 1.129813 3.524356 0.583490 8 1 0 2.268118 1.366116 0.687527 9 1 0 0.433570 0.650824 2.608629 10 1 0 -1.579573 2.266256 0.968616 11 1 0 -0.535778 2.868694 2.333792 12 1 0 -0.046183 2.860572 -0.638750 13 1 0 1.504834 -0.533208 -0.654056 14 1 0 0.150166 0.475825 -1.328539 15 1 0 -1.368388 -0.139356 0.269623 16 1 0 -0.213389 -1.213756 1.175210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382330 0.000000 3 C 2.400507 1.368089 0.000000 4 C 3.291676 2.830310 2.280543 0.000000 5 C 2.802619 2.687901 2.827061 1.368068 0.000000 6 C 2.215236 2.806329 3.289287 2.405891 1.382263 7 H 1.072182 2.137459 3.369404 4.133185 3.359615 8 H 2.106899 1.076710 2.101269 3.266489 2.922254 9 H 3.245003 2.927117 3.271158 2.099477 1.076852 10 H 2.501364 3.275547 3.524335 2.683987 2.127303 11 H 2.587978 3.361475 4.130024 3.371745 2.135268 12 H 1.073730 2.124921 2.671372 3.522435 3.267047 13 H 3.375249 2.130157 1.072355 2.663233 3.398780 14 H 2.669006 2.118756 1.073796 2.521217 3.254865 15 H 3.506177 3.270584 2.527605 1.073811 2.120868 16 H 4.139392 3.390311 2.658396 1.072302 2.128383 6 7 8 9 10 6 C 0.000000 7 H 2.587133 0.000000 8 H 3.245176 2.442246 0.000000 9 H 2.105728 3.583731 2.750971 0.000000 10 H 1.073841 3.011961 3.961564 3.058106 0.000000 11 H 1.072164 2.503526 3.581866 2.436005 1.821028 12 H 2.497489 1.821386 3.057515 3.957098 2.299591 13 H 4.145715 4.258637 2.447423 3.632445 4.470306 14 H 3.488324 3.729492 3.056610 3.951233 3.387412 15 H 2.682916 4.445482 3.957937 3.056532 2.513993 16 H 3.377713 4.960245 3.612678 2.439243 3.744279 11 12 13 14 15 11 H 0.000000 12 H 3.012602 0.000000 13 H 4.966314 3.731438 0.000000 14 H 4.428206 2.490258 1.818846 0.000000 15 H 3.741978 3.401902 3.043634 2.288794 0.000000 16 H 4.255895 4.463021 2.600317 3.042304 1.818913 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 -1.109562 1.200527 0.189842 2 6 0 -1.344941 -0.005972 -0.442450 3 6 0 -1.138148 -1.199808 0.192893 4 6 0 1.142390 -1.200274 0.188017 5 6 0 1.342954 -0.001157 -0.439281 6 6 0 1.105667 1.205333 0.192169 7 1 0 -1.254670 2.126646 -0.330562 8 1 0 -1.372593 -0.003787 -1.518802 9 1 0 1.378365 0.003892 -1.515539 10 1 0 1.148760 1.258669 1.263818 11 1 0 1.248854 2.129359 -0.332435 12 1 0 -1.150807 1.248395 1.261711 13 1 0 -1.302096 -2.131685 -0.311757 14 1 0 -1.136438 -1.241817 1.265866 15 1 0 1.152310 -1.255319 1.260370 16 1 0 1.298153 -2.126249 -0.329805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5216405 3.6732227 2.3666031 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 228.1502117776 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= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000599 0.000173 -0.003754 Ang= -0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724530. 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) = -231.598471325 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.010789924 -0.003389902 0.014857388 2 6 0.001307621 0.000388374 -0.009271796 3 6 0.000600016 -0.000904786 0.004005849 4 6 0.004374343 0.000966406 0.000214084 5 6 -0.009016781 -0.004149535 0.002358215 6 6 0.013708497 0.005790764 -0.010862684 7 1 0.001103249 0.000850968 -0.001842586 8 1 0.003001907 0.001047556 -0.004644725 9 1 -0.003766913 -0.001499611 0.002473106 10 1 -0.001819453 -0.000105734 0.002492353 11 1 -0.001981910 -0.000205106 0.001286946 12 1 0.002286019 0.001830335 -0.001812456 13 1 -0.000243501 -0.000343340 0.000877062 14 1 0.001884092 0.000364938 -0.001589877 15 1 -0.000974053 -0.000567185 0.001485152 16 1 0.000326790 -0.000074143 -0.000026029 ------------------------------------------------------------------- Cartesian Forces: Max 0.014857388 RMS 0.004597778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004715834 RMS 0.001848554 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 --- -0.14158 0.00597 0.01526 0.01563 0.02066 Eigenvalues --- 0.02597 0.03880 0.05084 0.05352 0.05876 Eigenvalues --- 0.06125 0.06187 0.06564 0.06857 0.06930 Eigenvalues --- 0.07993 0.08112 0.08141 0.08168 0.08747 Eigenvalues --- 0.09068 0.09560 0.14737 0.15080 0.15316 Eigenvalues --- 0.16020 0.18691 0.31503 0.34426 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34526 0.34604 0.38526 0.40661 0.40740 Eigenvalues --- 0.45423 0.550471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 D17 1 0.57662 -0.56610 -0.19045 -0.18359 0.16177 D42 R1 D4 D20 R13 1 -0.14812 0.14451 0.14328 0.13932 0.13889 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05746 0.14451 0.00791 -0.14158 2 R2 -0.58272 -0.56610 -0.00016 0.00597 3 R3 0.00619 -0.00619 -0.01167 0.01526 4 R4 0.00498 -0.00473 -0.00171 0.01563 5 R5 -0.04525 -0.19045 -0.00030 0.02066 6 R6 0.00164 0.03493 -0.00181 0.02597 7 R7 0.57156 0.57662 0.00026 0.03880 8 R8 -0.00163 -0.00534 0.00021 0.05084 9 R9 -0.00076 -0.00129 0.00017 0.05352 10 R10 -0.04604 -0.18359 0.00022 0.05876 11 R11 -0.00076 -0.00058 -0.00117 0.06125 12 R12 -0.00162 -0.00450 0.00018 0.06187 13 R13 0.05260 0.13889 0.00033 0.06564 14 R14 0.00163 0.01225 0.00007 0.06857 15 R15 0.00497 -0.00412 -0.00007 0.06930 16 R16 0.00619 -0.00443 -0.00010 0.07993 17 A1 0.10844 0.13584 -0.00008 0.08112 18 A2 -0.03893 -0.02664 -0.00002 0.08141 19 A3 -0.00150 -0.02382 0.00009 0.08168 20 A4 0.04911 0.00305 0.00007 0.08747 21 A5 -0.00636 -0.00676 0.00087 0.09068 22 A6 -0.02027 -0.00318 0.00024 0.09560 23 A7 0.00274 -0.04914 -0.00048 0.14737 24 A8 -0.00519 0.04211 0.00000 0.15080 25 A9 0.00858 -0.00268 -0.00029 0.15316 26 A10 -0.12070 -0.08385 -0.00345 0.16020 27 A11 0.03242 0.01411 0.00041 0.18691 28 A12 0.00101 0.02018 0.00382 0.31503 29 A13 -0.03424 -0.02287 -0.00026 0.34426 30 A14 0.02280 0.00694 0.00004 0.34436 31 A15 0.01426 0.00185 0.00000 0.34436 32 A16 -0.12214 -0.09235 -0.00027 0.34439 33 A17 0.02044 0.01757 0.00002 0.34441 34 A18 -0.03070 -0.03238 -0.00017 0.34441 35 A19 0.00484 0.01411 -0.00022 0.34442 36 A20 0.02838 0.02496 0.00015 0.34526 37 A21 0.01428 -0.00078 -0.00017 0.34604 38 A22 0.00580 -0.03407 0.00106 0.38526 39 A23 0.00767 -0.00176 0.00197 0.40661 40 A24 -0.00805 0.02284 0.00537 0.40740 41 A25 0.08623 0.09272 0.00179 0.45423 42 A26 0.01793 0.04206 -0.00537 0.55047 43 A27 0.04622 -0.00692 0.000001000.00000 44 A28 -0.00967 -0.02699 0.000001000.00000 45 A29 -0.03193 -0.02013 0.000001000.00000 46 A30 -0.01852 -0.00407 0.000001000.00000 47 D1 0.07201 0.02826 0.000001000.00000 48 D2 0.05074 0.05906 0.000001000.00000 49 D3 0.18973 0.11249 0.000001000.00000 50 D4 0.16847 0.14328 0.000001000.00000 51 D5 0.01574 -0.03801 0.000001000.00000 52 D6 -0.00552 -0.00721 0.000001000.00000 53 D7 0.00146 0.00558 0.000001000.00000 54 D8 -0.00548 0.01003 0.000001000.00000 55 D9 0.00491 0.00768 0.000001000.00000 56 D10 -0.00201 -0.00469 0.000001000.00000 57 D11 -0.00895 -0.00023 0.000001000.00000 58 D12 0.00144 -0.00259 0.000001000.00000 59 D13 0.01425 -0.00064 0.000001000.00000 60 D14 0.00730 0.00381 0.000001000.00000 61 D15 0.01770 0.00146 0.000001000.00000 62 D16 0.05087 0.08250 0.000001000.00000 63 D17 0.16261 0.16177 0.000001000.00000 64 D18 0.00649 0.04521 0.000001000.00000 65 D19 0.06961 0.06005 0.000001000.00000 66 D20 0.18135 0.13932 0.000001000.00000 67 D21 0.02523 0.02276 0.000001000.00000 68 D22 -0.00346 0.00831 0.000001000.00000 69 D23 -0.00667 0.01687 0.000001000.00000 70 D24 0.00878 0.01642 0.000001000.00000 71 D25 -0.01349 -0.00723 0.000001000.00000 72 D26 -0.01669 0.00132 0.000001000.00000 73 D27 -0.00125 0.00087 0.000001000.00000 74 D28 0.00228 -0.00591 0.000001000.00000 75 D29 -0.00092 0.00265 0.000001000.00000 76 D30 0.01452 0.00219 0.000001000.00000 77 D31 -0.02200 -0.04617 0.000001000.00000 78 D32 -0.03852 -0.00754 0.000001000.00000 79 D33 0.02586 -0.01461 0.000001000.00000 80 D34 0.00934 0.02403 0.000001000.00000 81 D35 -0.13091 -0.13849 0.000001000.00000 82 D36 -0.14742 -0.09986 0.000001000.00000 83 D37 -0.08822 -0.05974 0.000001000.00000 84 D38 -0.01813 0.03820 0.000001000.00000 85 D39 -0.18962 -0.10521 0.000001000.00000 86 D40 -0.06890 -0.10265 0.000001000.00000 87 D41 0.00120 -0.00471 0.000001000.00000 88 D42 -0.17030 -0.14812 0.000001000.00000 RFO step: Lambda0=4.409293884D-04 Lambda=-6.72339948D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.04937887 RMS(Int)= 0.00290533 Iteration 2 RMS(Cart)= 0.00404527 RMS(Int)= 0.00064948 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00064946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61223 0.00303 0.00000 0.00559 0.00553 2.61775 R2 4.18619 -0.00472 0.00000 -0.14252 -0.14246 4.04373 R3 2.02613 0.00024 0.00000 0.00250 0.00250 2.02864 R4 2.02905 -0.00009 0.00000 0.00029 0.00029 2.02935 R5 2.58531 -0.00111 0.00000 0.01946 0.01937 2.60468 R6 2.03469 -0.00083 0.00000 -0.00002 -0.00002 2.03467 R7 4.30960 0.00370 0.00000 -0.22014 -0.22021 4.08939 R8 2.02646 0.00013 0.00000 0.00138 0.00138 2.02783 R9 2.02918 -0.00030 0.00000 -0.00165 -0.00165 2.02753 R10 2.58527 -0.00132 0.00000 0.01803 0.01810 2.60337 R11 2.02921 -0.00031 0.00000 -0.00194 -0.00194 2.02727 R12 2.02636 0.00017 0.00000 0.00140 0.00140 2.02775 R13 2.61210 0.00278 0.00000 0.00497 0.00506 2.61716 R14 2.03496 -0.00082 0.00000 0.00013 0.00013 2.03509 R15 2.02926 -0.00015 0.00000 -0.00002 -0.00002 2.02925 R16 2.02610 0.00030 0.00000 0.00250 0.00250 2.02860 A1 1.74432 0.00239 0.00000 0.03995 0.03928 1.78359 A2 2.10464 -0.00071 0.00000 -0.00974 -0.01171 2.09293 A3 2.08172 -0.00033 0.00000 -0.00529 -0.00608 2.07565 A4 1.70517 0.00226 0.00000 0.03882 0.03908 1.74425 A5 1.60807 -0.00098 0.00000 0.00224 0.00255 1.61062 A6 2.02731 -0.00045 0.00000 -0.01754 -0.01844 2.00887 A7 2.12172 0.00162 0.00000 -0.00531 -0.00552 2.11619 A8 2.04863 -0.00060 0.00000 -0.00158 -0.00159 2.04704 A9 2.05997 -0.00131 0.00000 0.00131 0.00132 2.06130 A10 1.72171 0.00110 0.00000 0.05796 0.05708 1.77878 A11 2.11374 -0.00014 0.00000 -0.00420 -0.00635 2.10739 A12 2.09258 -0.00034 0.00000 -0.01232 -0.01244 2.08014 A13 1.72309 0.00146 0.00000 0.02901 0.02906 1.75215 A14 1.57133 -0.00146 0.00000 -0.02214 -0.02156 1.54977 A15 2.02248 0.00006 0.00000 -0.00740 -0.00773 2.01476 A16 1.71874 0.00130 0.00000 0.06027 0.05956 1.77831 A17 1.57791 -0.00186 0.00000 -0.03034 -0.02972 1.54819 A18 1.71779 0.00175 0.00000 0.03525 0.03513 1.75293 A19 2.09611 -0.00019 0.00000 -0.01201 -0.01206 2.08405 A20 2.11084 -0.00036 0.00000 -0.00533 -0.00776 2.10308 A21 2.02266 0.00011 0.00000 -0.00652 -0.00671 2.01595 A22 2.12988 0.00136 0.00000 -0.01020 -0.01058 2.11931 A23 2.05692 -0.00116 0.00000 0.00216 0.00223 2.05916 A24 2.04668 -0.00055 0.00000 0.00189 0.00193 2.04861 A25 1.74091 0.00274 0.00000 0.04878 0.04827 1.78918 A26 1.61209 -0.00128 0.00000 -0.00726 -0.00686 1.60523 A27 1.70611 0.00216 0.00000 0.03891 0.03889 1.74500 A28 2.08559 -0.00034 0.00000 -0.00780 -0.00856 2.07703 A29 2.10110 -0.00077 0.00000 -0.00808 -0.01034 2.09075 A30 2.02654 -0.00036 0.00000 -0.01675 -0.01745 2.00909 D1 1.28062 -0.00377 0.00000 -0.09704 -0.09709 1.18353 D2 -1.51055 -0.00256 0.00000 -0.07950 -0.07941 -1.58996 D3 3.11610 0.00030 0.00000 -0.02700 -0.02755 3.08855 D4 0.32494 0.00151 0.00000 -0.00946 -0.00987 0.31507 D5 -0.43229 -0.00395 0.00000 -0.12194 -0.12169 -0.55398 D6 3.05973 -0.00273 0.00000 -0.10440 -0.10401 2.95572 D7 -0.00057 0.00007 0.00000 -0.00192 -0.00217 -0.00274 D8 -2.10317 0.00030 0.00000 0.00044 0.00070 -2.10247 D9 2.14223 0.00064 0.00000 0.01424 0.01516 2.15739 D10 -2.14775 -0.00051 0.00000 -0.01419 -0.01519 -2.16294 D11 2.03283 -0.00029 0.00000 -0.01184 -0.01233 2.02051 D12 -0.00495 0.00006 0.00000 0.00196 0.00213 -0.00281 D13 2.09767 -0.00014 0.00000 -0.00104 -0.00157 2.09610 D14 -0.00493 0.00009 0.00000 0.00132 0.00129 -0.00364 D15 -2.04271 0.00043 0.00000 0.01512 0.01576 -2.02696 D16 -1.27218 0.00448 0.00000 0.09076 0.09111 -1.18107 D17 -3.11739 0.00201 0.00000 0.01813 0.01860 -3.09879 D18 0.38678 0.00336 0.00000 0.09655 0.09633 0.48312 D19 1.51680 0.00340 0.00000 0.07254 0.07271 1.58951 D20 -0.32841 0.00093 0.00000 -0.00009 0.00020 -0.32821 D21 -3.10742 0.00228 0.00000 0.07833 0.07794 -3.02949 D22 0.00768 -0.00016 0.00000 -0.00459 -0.00430 0.00338 D23 2.11145 -0.00055 0.00000 -0.01638 -0.01696 2.09448 D24 -2.14259 -0.00062 0.00000 -0.02525 -0.02662 -2.16921 D25 2.16331 0.00042 0.00000 0.01573 0.01724 2.18054 D26 -2.01611 0.00003 0.00000 0.00395 0.00457 -2.01154 D27 0.01303 -0.00004 0.00000 -0.00492 -0.00508 0.00795 D28 -2.09162 0.00035 0.00000 0.00664 0.00750 -2.08412 D29 0.01215 -0.00005 0.00000 -0.00515 -0.00517 0.00699 D30 2.04130 -0.00011 0.00000 -0.01402 -0.01482 2.02648 D31 1.26678 -0.00454 0.00000 -0.09505 -0.09521 1.17156 D32 -1.53208 -0.00324 0.00000 -0.07498 -0.07507 -1.60715 D33 -0.39886 -0.00309 0.00000 -0.09292 -0.09266 -0.49152 D34 3.08547 -0.00180 0.00000 -0.07285 -0.07252 3.01295 D35 3.10267 -0.00168 0.00000 -0.01427 -0.01465 3.08802 D36 0.30381 -0.00039 0.00000 0.00580 0.00550 0.30931 D37 -1.28217 0.00387 0.00000 0.10495 0.10493 -1.17724 D38 0.43444 0.00391 0.00000 0.12352 0.12321 0.55765 D39 -3.11535 -0.00027 0.00000 0.02885 0.02928 -3.08607 D40 1.51859 0.00247 0.00000 0.08506 0.08497 1.60357 D41 -3.04799 0.00251 0.00000 0.10363 0.10326 -2.94473 D42 -0.31459 -0.00167 0.00000 0.00896 0.00933 -0.30526 Item Value Threshold Converged? Maximum Force 0.004716 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.181765 0.001800 NO RMS Displacement 0.049948 0.001200 NO Predicted change in Energy=-3.886215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702710 2.659424 0.111283 2 6 0 1.454169 1.503928 -0.026807 3 6 0 0.910838 0.357866 -0.566393 4 6 0 -0.526394 -0.211194 0.948034 5 6 0 -0.363929 0.787445 1.883036 6 6 0 -0.718644 2.097859 1.609067 7 1 0 1.132490 3.524885 0.578920 8 1 0 2.329322 1.407255 0.592906 9 1 0 0.337384 0.621196 2.683211 10 1 0 -1.544389 2.286646 0.949054 11 1 0 -0.533516 2.864022 2.337830 12 1 0 -0.069805 2.865403 -0.605668 13 1 0 1.488409 -0.544014 -0.633714 14 1 0 0.103863 0.441801 -1.268466 15 1 0 -1.301262 -0.122171 0.211471 16 1 0 -0.201386 -1.212017 1.158127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385254 0.000000 3 C 2.408263 1.378339 0.000000 4 C 3.232847 2.795459 2.164014 0.000000 5 C 2.789468 2.732458 2.794507 1.377645 0.000000 6 C 2.139850 2.783873 3.227291 2.409492 1.384943 7 H 1.073507 2.134162 3.375038 4.104440 3.381355 8 H 2.108495 1.076700 2.111229 3.301607 3.049950 9 H 3.301916 3.061147 3.310305 2.109462 1.076921 10 H 2.426989 3.249046 3.470577 2.697317 2.124478 11 H 2.554922 3.375242 4.098961 3.374691 2.132549 12 H 1.073883 2.123957 2.692758 3.476768 3.255467 13 H 3.381472 2.136253 1.073083 2.583046 3.396758 14 H 2.679584 2.119706 1.072921 2.395099 3.204725 15 H 3.429753 3.208329 2.393510 1.072786 2.121349 16 H 4.111123 3.394303 2.583708 1.073041 2.133017 6 7 8 9 10 6 C 0.000000 7 H 2.554270 0.000000 8 H 3.286276 2.432480 0.000000 9 H 2.109387 3.673096 2.992503 0.000000 10 H 1.073830 2.972526 3.988208 3.053210 0.000000 11 H 1.073486 2.511190 3.655512 2.430642 1.812160 12 H 2.432111 1.812092 3.052636 4.002373 2.219576 13 H 4.108605 4.260645 2.453402 3.699265 4.440231 14 H 3.420415 3.738490 3.057690 3.962634 3.322285 15 H 2.687239 4.399906 3.958001 3.057328 2.530916 16 H 3.380264 4.955093 3.685722 2.444755 3.753400 11 12 13 14 15 11 H 0.000000 12 H 2.979800 0.000000 13 H 4.953076 3.748725 0.000000 14 H 4.390760 2.518592 1.814306 0.000000 15 H 3.745421 3.333136 2.945259 2.117228 0.000000 16 H 4.256302 4.444507 2.551927 2.952397 1.814841 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 -1.089253 1.189494 0.184148 2 6 0 -1.364703 -0.021138 -0.430201 3 6 0 -1.064221 -1.218638 0.182600 4 6 0 1.099599 -1.189629 0.183346 5 6 0 1.367483 0.017069 -0.424949 6 6 0 1.050388 1.219360 0.184981 7 1 0 -1.287185 2.109382 -0.332618 8 1 0 -1.486545 -0.015354 -1.499969 9 1 0 1.505680 0.024867 -1.492937 10 1 0 1.086025 1.285105 1.256204 11 1 0 1.223783 2.142834 -0.334156 12 1 0 -1.133277 1.250220 1.255409 13 1 0 -1.245110 -2.151026 -0.316839 14 1 0 -1.041389 -1.266696 1.254201 15 1 0 1.075735 -1.245790 1.254395 16 1 0 1.306520 -2.112650 -0.323243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5275083 3.7889905 2.4018635 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 229.2232545507 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= 7.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000114 0.000871 -0.006550 Ang= -0.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.601832828 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0016 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 -0.003533787 -0.002702005 0.006888025 2 6 -0.000613226 -0.001168045 -0.007326874 3 6 0.003577975 0.003906064 0.002707980 4 6 0.001876567 0.002797133 0.004402492 5 6 -0.006482681 -0.003449672 -0.000273368 6 6 0.006443035 0.001898204 -0.004031336 7 1 0.000627215 0.000218812 -0.000960031 8 1 0.000892000 -0.000335851 -0.002436103 9 1 -0.001685754 -0.001048688 0.000214064 10 1 -0.001137459 -0.000170704 0.001121624 11 1 -0.001067509 -0.000257560 0.000626004 12 1 0.000938603 0.000695042 -0.000995395 13 1 0.000320934 0.000174661 0.000412233 14 1 0.002838517 0.000818703 -0.003341148 15 1 -0.002950057 -0.001321806 0.002752592 16 1 -0.000044372 -0.000054288 0.000239241 ------------------------------------------------------------------- Cartesian Forces: Max 0.007326874 RMS 0.002743000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007716124 RMS 0.001461919 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 --- -0.13863 0.00598 0.01458 0.01570 0.02071 Eigenvalues --- 0.02595 0.04008 0.05106 0.05194 0.06107 Eigenvalues --- 0.06337 0.06368 0.06481 0.06621 0.06852 Eigenvalues --- 0.07899 0.08151 0.08236 0.08269 0.08706 Eigenvalues --- 0.09500 0.09926 0.14990 0.15182 0.15435 Eigenvalues --- 0.16280 0.19072 0.31312 0.34426 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34527 0.34604 0.38463 0.40575 0.40689 Eigenvalues --- 0.45298 0.548561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D17 1 0.60428 -0.53758 0.18648 0.17994 -0.16419 R1 D42 A1 D35 R13 1 -0.14552 0.14408 -0.14226 0.14035 -0.13967 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05603 -0.14552 -0.00809 -0.13863 2 R2 -0.58059 0.60428 -0.00010 0.00598 3 R3 0.00569 0.00585 0.00060 0.01458 4 R4 0.00462 0.00477 -0.00357 0.01570 5 R5 -0.04647 0.18648 -0.00013 0.02071 6 R6 0.00139 -0.03525 -0.00054 0.02595 7 R7 0.57828 -0.53758 0.00006 0.04008 8 R8 -0.00203 0.00517 0.00114 0.05106 9 R9 -0.00099 0.00160 0.00004 0.05194 10 R10 -0.04702 0.17994 0.00044 0.06107 11 R11 -0.00098 0.00094 -0.00013 0.06337 12 R12 -0.00203 0.00436 0.00165 0.06368 13 R13 0.05103 -0.13967 0.00304 0.06481 14 R14 0.00137 -0.01259 0.00181 0.06621 15 R15 0.00463 0.00421 -0.00177 0.06852 16 R16 0.00569 0.00411 0.00019 0.07899 17 A1 0.10964 -0.14226 -0.00035 0.08151 18 A2 -0.04580 0.03538 0.00060 0.08236 19 A3 -0.00458 0.02822 0.00183 0.08269 20 A4 0.04768 -0.01140 0.00005 0.08706 21 A5 -0.01066 0.00722 0.00276 0.09500 22 A6 -0.02192 0.00947 0.00162 0.09926 23 A7 0.00188 0.04770 -0.00013 0.14990 24 A8 -0.00396 -0.04046 0.00036 0.15182 25 A9 0.00789 0.00380 -0.00155 0.15435 26 A10 -0.11995 0.07127 -0.00243 0.16280 27 A11 0.04036 -0.01724 -0.00026 0.19072 28 A12 0.00358 -0.01996 0.00148 0.31312 29 A13 -0.03732 0.02041 0.00020 0.34426 30 A14 0.02013 -0.00068 0.00006 0.34436 31 A15 0.01617 -0.00275 -0.00003 0.34436 32 A16 -0.12129 0.07889 0.00007 0.34439 33 A17 0.01768 -0.00929 -0.00002 0.34441 34 A18 -0.03380 0.02901 -0.00003 0.34441 35 A19 0.00760 -0.01453 0.00020 0.34442 36 A20 0.03637 -0.02786 0.00032 0.34527 37 A21 0.01608 -0.00032 -0.00023 0.34604 38 A22 0.00628 0.03329 -0.00061 0.38463 39 A23 0.00656 0.00296 -0.00050 0.40575 40 A24 -0.00769 -0.02135 0.00057 0.40689 41 A25 0.08668 -0.10127 0.00209 0.45298 42 A26 0.01483 -0.04012 -0.00768 0.54856 43 A27 0.04456 -0.00151 0.000001000.00000 44 A28 -0.01244 0.03164 0.000001000.00000 45 A29 -0.03868 0.02804 0.000001000.00000 46 A30 -0.02045 0.01052 0.000001000.00000 47 D1 0.06917 -0.00886 0.000001000.00000 48 D2 0.05006 -0.04219 0.000001000.00000 49 D3 0.18324 -0.10505 0.000001000.00000 50 D4 0.16413 -0.13838 0.000001000.00000 51 D5 0.01780 0.05867 0.000001000.00000 52 D6 -0.00132 0.02534 0.000001000.00000 53 D7 0.00210 -0.00645 0.000001000.00000 54 D8 -0.00379 -0.01101 0.000001000.00000 55 D9 0.00846 -0.01305 0.000001000.00000 56 D10 -0.00523 0.01007 0.000001000.00000 57 D11 -0.01112 0.00551 0.000001000.00000 58 D12 0.00113 0.00347 0.000001000.00000 59 D13 0.01331 0.00030 0.000001000.00000 60 D14 0.00742 -0.00425 0.000001000.00000 61 D15 0.01966 -0.00629 0.000001000.00000 62 D16 0.05075 -0.09586 0.000001000.00000 63 D17 0.16445 -0.16419 0.000001000.00000 64 D18 0.00571 -0.06056 0.000001000.00000 65 D19 0.06760 -0.07116 0.000001000.00000 66 D20 0.18129 -0.13949 0.000001000.00000 67 D21 0.02255 -0.03585 0.000001000.00000 68 D22 -0.00405 -0.00590 0.000001000.00000 69 D23 -0.00366 -0.01548 0.000001000.00000 70 D24 0.01399 -0.01576 0.000001000.00000 71 D25 -0.01884 0.00954 0.000001000.00000 72 D26 -0.01845 -0.00004 0.000001000.00000 73 D27 -0.00080 -0.00031 0.000001000.00000 74 D28 -0.00089 0.00793 0.000001000.00000 75 D29 -0.00050 -0.00166 0.000001000.00000 76 D30 0.01715 -0.00193 0.000001000.00000 77 D31 -0.02140 0.06116 0.000001000.00000 78 D32 -0.03584 0.01940 0.000001000.00000 79 D33 0.02679 0.02973 0.000001000.00000 80 D34 0.01235 -0.01202 0.000001000.00000 81 D35 -0.13258 0.14035 0.000001000.00000 82 D36 -0.14702 0.09860 0.000001000.00000 83 D37 -0.08593 0.03885 0.000001000.00000 84 D38 -0.02037 -0.05937 0.000001000.00000 85 D39 -0.18332 0.09783 0.000001000.00000 86 D40 -0.06876 0.08510 0.000001000.00000 87 D41 -0.00320 -0.01311 0.000001000.00000 88 D42 -0.16615 0.14408 0.000001000.00000 RFO step: Lambda0=4.702171545D-04 Lambda=-1.41286505D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01675040 RMS(Int)= 0.00052269 Iteration 2 RMS(Cart)= 0.00046089 RMS(Int)= 0.00037171 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00037171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61775 0.00021 0.00000 -0.00914 -0.00914 2.60861 R2 4.04373 -0.00041 0.00000 0.01402 0.01407 4.05780 R3 2.02864 0.00001 0.00000 0.00116 0.00116 2.02979 R4 2.02935 0.00012 0.00000 0.00123 0.00123 2.03058 R5 2.60468 -0.00509 0.00000 0.00884 0.00881 2.61349 R6 2.03467 -0.00065 0.00000 0.00030 0.00030 2.03497 R7 4.08939 0.00772 0.00000 -0.08378 -0.08383 4.00556 R8 2.02783 0.00000 0.00000 0.00079 0.00079 2.02862 R9 2.02753 0.00012 0.00000 0.00044 0.00044 2.02796 R10 2.60337 -0.00428 0.00000 0.01098 0.01099 2.61436 R11 2.02727 0.00013 0.00000 0.00038 0.00038 2.02765 R12 2.02775 0.00008 0.00000 0.00097 0.00097 2.02873 R13 2.61716 0.00044 0.00000 -0.00853 -0.00851 2.60866 R14 2.03509 -0.00078 0.00000 0.00003 0.00003 2.03512 R15 2.02925 0.00016 0.00000 0.00128 0.00128 2.03053 R16 2.02860 0.00006 0.00000 0.00114 0.00114 2.02974 A1 1.78359 0.00161 0.00000 0.00793 0.00796 1.79155 A2 2.09293 -0.00053 0.00000 -0.00544 -0.00558 2.08735 A3 2.07565 -0.00037 0.00000 -0.00114 -0.00128 2.07437 A4 1.74425 0.00053 0.00000 0.00884 0.00888 1.75313 A5 1.61062 -0.00017 0.00000 0.01140 0.01136 1.62198 A6 2.00887 -0.00007 0.00000 -0.00698 -0.00713 2.00174 A7 2.11619 0.00044 0.00000 -0.00701 -0.00707 2.10912 A8 2.04704 0.00031 0.00000 0.00375 0.00373 2.05077 A9 2.06130 -0.00101 0.00000 -0.00107 -0.00108 2.06021 A10 1.77878 0.00005 0.00000 0.02524 0.02522 1.80400 A11 2.10739 -0.00041 0.00000 -0.01238 -0.01337 2.09402 A12 2.08014 -0.00056 0.00000 -0.01287 -0.01434 2.06580 A13 1.75215 0.00098 0.00000 0.01760 0.01784 1.76999 A14 1.54977 0.00152 0.00000 0.04018 0.04037 1.59014 A15 2.01476 -0.00008 0.00000 -0.00984 -0.01119 2.00357 A16 1.77831 0.00012 0.00000 0.02778 0.02781 1.80611 A17 1.54819 0.00155 0.00000 0.03688 0.03713 1.58532 A18 1.75293 0.00088 0.00000 0.01948 0.01963 1.77256 A19 2.08405 -0.00070 0.00000 -0.01503 -0.01652 2.06753 A20 2.10308 -0.00021 0.00000 -0.00984 -0.01097 2.09210 A21 2.01595 -0.00016 0.00000 -0.01082 -0.01218 2.00378 A22 2.11931 0.00046 0.00000 -0.00979 -0.00984 2.10947 A23 2.05916 -0.00086 0.00000 0.00092 0.00091 2.06007 A24 2.04861 0.00011 0.00000 0.00531 0.00530 2.05392 A25 1.78918 0.00093 0.00000 0.00972 0.00978 1.79896 A26 1.60523 0.00011 0.00000 0.00626 0.00625 1.61148 A27 1.74500 0.00082 0.00000 0.01140 0.01138 1.75638 A28 2.07703 -0.00027 0.00000 -0.00216 -0.00229 2.07473 A29 2.09075 -0.00048 0.00000 -0.00344 -0.00360 2.08715 A30 2.00909 -0.00016 0.00000 -0.00787 -0.00799 2.00111 D1 1.18353 -0.00126 0.00000 -0.03342 -0.03346 1.15007 D2 -1.58996 -0.00027 0.00000 -0.02023 -0.02023 -1.61018 D3 3.08855 0.00026 0.00000 -0.01944 -0.01951 3.06904 D4 0.31507 0.00125 0.00000 -0.00625 -0.00628 0.30879 D5 -0.55398 -0.00190 0.00000 -0.05130 -0.05130 -0.60529 D6 2.95572 -0.00091 0.00000 -0.03811 -0.03807 2.91765 D7 -0.00274 0.00010 0.00000 -0.00185 -0.00189 -0.00463 D8 -2.10247 0.00020 0.00000 -0.00299 -0.00301 -2.10549 D9 2.15739 0.00024 0.00000 0.00231 0.00232 2.15971 D10 -2.16294 -0.00009 0.00000 -0.00210 -0.00214 -2.16508 D11 2.02051 0.00000 0.00000 -0.00325 -0.00326 2.01724 D12 -0.00281 0.00004 0.00000 0.00205 0.00207 -0.00074 D13 2.09610 -0.00005 0.00000 0.00145 0.00143 2.09753 D14 -0.00364 0.00004 0.00000 0.00031 0.00030 -0.00333 D15 -2.02696 0.00008 0.00000 0.00561 0.00564 -2.02132 D16 -1.18107 0.00198 0.00000 0.02693 0.02700 -1.15407 D17 -3.09879 0.00091 0.00000 -0.00741 -0.00704 -3.10584 D18 0.48312 0.00365 0.00000 0.08542 0.08501 0.56812 D19 1.58951 0.00126 0.00000 0.01460 0.01466 1.60417 D20 -0.32821 0.00018 0.00000 -0.01975 -0.01938 -0.34759 D21 -3.02949 0.00293 0.00000 0.07308 0.07267 -2.95682 D22 0.00338 0.00010 0.00000 -0.00293 -0.00289 0.00049 D23 2.09448 -0.00025 0.00000 -0.00726 -0.00697 2.08751 D24 -2.16921 -0.00005 0.00000 -0.00991 -0.00976 -2.17897 D25 2.18054 0.00005 0.00000 -0.00030 -0.00044 2.18010 D26 -2.01154 -0.00030 0.00000 -0.00462 -0.00453 -2.01607 D27 0.00795 -0.00011 0.00000 -0.00727 -0.00731 0.00064 D28 -2.08412 0.00032 0.00000 -0.00141 -0.00165 -2.08576 D29 0.00699 -0.00003 0.00000 -0.00574 -0.00573 0.00125 D30 2.02648 0.00017 0.00000 -0.00839 -0.00852 2.01796 D31 1.17156 -0.00180 0.00000 -0.02695 -0.02704 1.14452 D32 -1.60715 -0.00090 0.00000 -0.01706 -0.01716 -1.62431 D33 -0.49152 -0.00351 0.00000 -0.08269 -0.08224 -0.57376 D34 3.01295 -0.00261 0.00000 -0.07279 -0.07236 2.94059 D35 3.08802 -0.00071 0.00000 0.01240 0.01205 3.10008 D36 0.30931 0.00019 0.00000 0.02230 0.02194 0.33125 D37 -1.17724 0.00130 0.00000 0.03884 0.03885 -1.13839 D38 0.55765 0.00190 0.00000 0.05142 0.05140 0.60905 D39 -3.08607 -0.00014 0.00000 0.01963 0.01967 -3.06640 D40 1.60357 0.00022 0.00000 0.02816 0.02814 1.63171 D41 -2.94473 0.00082 0.00000 0.04073 0.04070 -2.90403 D42 -0.30526 -0.00123 0.00000 0.00895 0.00896 -0.29630 Item Value Threshold Converged? Maximum Force 0.007716 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.064250 0.001800 NO RMS Displacement 0.016827 0.001200 NO Predicted change in Energy=-4.940509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705125 2.656635 0.107460 2 6 0 1.459382 1.509942 -0.039986 3 6 0 0.898530 0.352945 -0.549394 4 6 0 -0.509272 -0.203421 0.934340 5 6 0 -0.375450 0.785197 1.892823 6 6 0 -0.717698 2.093095 1.613738 7 1 0 1.142117 3.523607 0.566950 8 1 0 2.349419 1.419709 0.559447 9 1 0 0.303384 0.609202 2.710139 10 1 0 -1.549882 2.283743 0.961286 11 1 0 -0.540739 2.855967 2.348844 12 1 0 -0.061174 2.869701 -0.615045 13 1 0 1.489058 -0.540133 -0.627442 14 1 0 0.120648 0.443701 -1.283097 15 1 0 -1.311074 -0.123505 0.225803 16 1 0 -0.202516 -1.208049 1.156026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380417 0.000000 3 C 2.403300 1.383002 0.000000 4 C 3.215340 2.785771 2.119651 0.000000 5 C 2.803114 2.761814 2.788242 1.383460 0.000000 6 C 2.147295 2.795452 3.212391 2.403956 1.380442 7 H 1.074120 2.126940 3.370261 4.093018 3.399976 8 H 2.106651 1.076860 2.114851 3.308656 3.099259 9 H 3.335764 3.116224 3.323315 2.115237 1.076938 10 H 2.439902 3.264503 3.464802 2.696215 2.119597 11 H 2.572103 3.393933 4.091014 3.370707 2.126820 12 H 1.074535 2.119371 2.694328 3.470658 3.276177 13 H 3.372531 2.132790 1.073501 2.558488 3.403620 14 H 2.678123 2.115279 1.073153 2.394283 3.232522 15 H 3.436312 3.227107 2.389620 1.072985 2.116621 16 H 4.105982 3.402914 2.560754 1.073556 2.132090 6 7 8 9 10 6 C 0.000000 7 H 2.569249 0.000000 8 H 3.312428 2.425699 0.000000 9 H 2.108707 3.713554 3.077117 0.000000 10 H 1.074509 2.989920 4.014046 3.049126 0.000000 11 H 1.074090 2.540255 3.690229 2.427145 1.808625 12 H 2.449820 1.809038 3.048421 4.037278 2.245978 13 H 4.102018 4.249815 2.447429 3.723740 4.442239 14 H 3.437292 3.735224 3.052045 4.000839 3.348683 15 H 2.681747 4.408622 3.986481 3.052091 2.528399 16 H 3.372308 4.954151 3.711251 2.444096 3.747790 11 12 13 14 15 11 H 0.000000 12 H 3.002467 0.000000 13 H 4.950945 3.745710 0.000000 14 H 4.409927 2.522862 1.808413 0.000000 15 H 3.738712 3.350904 2.956746 2.155998 0.000000 16 H 4.248933 4.448001 2.547212 2.963449 1.808439 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 -1.086010 1.191988 0.183043 2 6 0 -1.378359 -0.011502 -0.426624 3 6 0 -1.050235 -1.211041 0.178466 4 6 0 1.069343 -1.193984 0.182484 5 6 0 1.383358 0.010814 -0.420689 6 6 0 1.061210 1.209958 0.182546 7 1 0 -1.288596 2.111517 -0.333831 8 1 0 -1.524237 -0.005925 -1.493542 9 1 0 1.552792 0.015416 -1.484205 10 1 0 1.104575 1.279963 1.253895 11 1 0 1.251577 2.131808 -0.334776 12 1 0 -1.141292 1.257565 1.254150 13 1 0 -1.254258 -2.138145 -0.322790 14 1 0 -1.072601 -1.264358 1.250060 15 1 0 1.083334 -1.248347 1.254000 16 1 0 1.292862 -2.116893 -0.318316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5502249 3.7804674 2.4006475 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 229.2566750105 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= 7.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000142 0.000490 0.002948 Ang= -0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.602505758 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0016 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 0.003497269 0.000494037 0.000010892 2 6 -0.001581656 0.002313067 -0.001516065 3 6 0.000422414 -0.001212581 0.001750687 4 6 0.002189911 -0.000221282 0.000116500 5 6 -0.002691593 0.001529752 -0.000592306 6 6 -0.000369800 -0.000483852 0.003104186 7 1 -0.000194306 0.000044779 -0.000048378 8 1 0.000037611 -0.000471758 -0.001301501 9 1 -0.000583806 -0.000501333 -0.000601478 10 1 0.001109995 0.000296235 -0.001156560 11 1 -0.000109321 0.000102920 -0.000112769 12 1 -0.001200847 -0.000548065 0.001281985 13 1 0.000118842 -0.000319012 0.000480042 14 1 0.000828435 0.000050825 -0.002053273 15 1 -0.001878704 -0.000880494 0.000698754 16 1 0.000405558 -0.000193236 -0.000060715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497269 RMS 0.001219478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002280126 RMS 0.000735349 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 --- -0.13956 0.00592 0.00919 0.01431 0.02087 Eigenvalues --- 0.02601 0.04124 0.04957 0.05284 0.06123 Eigenvalues --- 0.06300 0.06373 0.06466 0.06629 0.07097 Eigenvalues --- 0.07879 0.08166 0.08224 0.08245 0.08665 Eigenvalues --- 0.09650 0.10043 0.14921 0.15110 0.15637 Eigenvalues --- 0.16493 0.19148 0.31199 0.34424 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34443 Eigenvalues --- 0.34528 0.34604 0.38481 0.40491 0.40708 Eigenvalues --- 0.45265 0.545631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D17 1 0.60539 -0.54077 0.18837 0.18141 -0.15814 R1 D42 A1 R13 D4 1 -0.14571 0.14191 -0.14008 -0.13998 -0.13667 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05554 -0.14571 0.00069 -0.13956 2 R2 -0.58680 0.60539 -0.00031 0.00592 3 R3 0.00527 0.00571 0.00253 0.00919 4 R4 0.00421 0.00453 -0.00019 0.01431 5 R5 -0.04709 0.18837 -0.00007 0.02087 6 R6 0.00110 -0.03562 -0.00035 0.02601 7 R7 0.57436 -0.54077 0.00009 0.04124 8 R8 -0.00242 0.00587 0.00248 0.04957 9 R9 -0.00137 0.00350 0.00020 0.05284 10 R10 -0.04782 0.18141 -0.00011 0.06123 11 R11 -0.00136 0.00301 0.00100 0.06300 12 R12 -0.00242 0.00503 -0.00097 0.06373 13 R13 0.05031 -0.13998 0.00014 0.06466 14 R14 0.00109 -0.01358 0.00000 0.06629 15 R15 0.00421 0.00401 0.00127 0.07097 16 R16 0.00527 0.00408 -0.00023 0.07879 17 A1 0.11346 -0.14008 -0.00099 0.08166 18 A2 -0.04761 0.03795 0.00079 0.08224 19 A3 -0.00575 0.03091 -0.00048 0.08245 20 A4 0.04694 -0.01098 -0.00026 0.08665 21 A5 -0.01550 0.00024 0.00084 0.09650 22 A6 -0.02265 0.01080 -0.00046 0.10043 23 A7 0.00140 0.05112 -0.00027 0.14921 24 A8 -0.00388 -0.04013 0.00059 0.15110 25 A9 0.00756 -0.00022 -0.00003 0.15637 26 A10 -0.11712 0.07142 0.00112 0.16493 27 A11 0.04563 -0.02131 -0.00046 0.19148 28 A12 0.00992 -0.02391 0.00232 0.31199 29 A13 -0.03968 0.02178 0.00101 0.34424 30 A14 0.01387 0.00586 -0.00004 0.34436 31 A15 0.01980 -0.00693 0.00004 0.34436 32 A16 -0.11857 0.07924 0.00053 0.34439 33 A17 0.01115 -0.00191 0.00004 0.34441 34 A18 -0.03577 0.02975 0.00017 0.34441 35 A19 0.01422 -0.01949 -0.00038 0.34443 36 A20 0.04174 -0.03172 -0.00015 0.34528 37 A21 0.01972 -0.00486 -0.00029 0.34604 38 A22 0.00618 0.03728 0.00061 0.38481 39 A23 0.00608 -0.00068 0.00293 0.40491 40 A24 -0.00791 -0.02211 -0.00009 0.40708 41 A25 0.08954 -0.10122 -0.00103 0.45265 42 A26 0.01103 -0.04485 -0.00298 0.54563 43 A27 0.04358 -0.00125 0.000001000.00000 44 A28 -0.01326 0.03391 0.000001000.00000 45 A29 -0.04062 0.03088 0.000001000.00000 46 A30 -0.02118 0.01185 0.000001000.00000 47 D1 0.06279 -0.01349 0.000001000.00000 48 D2 0.04645 -0.04396 0.000001000.00000 49 D3 0.17728 -0.10620 0.000001000.00000 50 D4 0.16095 -0.13667 0.000001000.00000 51 D5 0.01477 0.06036 0.000001000.00000 52 D6 -0.00157 0.02989 0.000001000.00000 53 D7 0.00229 -0.00618 0.000001000.00000 54 D8 -0.00352 -0.00985 0.000001000.00000 55 D9 0.00981 -0.01163 0.000001000.00000 56 D10 -0.00647 0.00887 0.000001000.00000 57 D11 -0.01228 0.00520 0.000001000.00000 58 D12 0.00105 0.00342 0.000001000.00000 59 D13 0.01350 -0.00069 0.000001000.00000 60 D14 0.00769 -0.00436 0.000001000.00000 61 D15 0.02103 -0.00614 0.000001000.00000 62 D16 0.05718 -0.09005 0.000001000.00000 63 D17 0.16860 -0.15814 0.000001000.00000 64 D18 0.00856 -0.04925 0.000001000.00000 65 D19 0.07117 -0.06779 0.000001000.00000 66 D20 0.18259 -0.13587 0.000001000.00000 67 D21 0.02256 -0.02698 0.000001000.00000 68 D22 -0.00422 -0.00519 0.000001000.00000 69 D23 -0.00439 -0.01389 0.000001000.00000 70 D24 0.01440 -0.01594 0.000001000.00000 71 D25 -0.01899 0.00998 0.000001000.00000 72 D26 -0.01915 0.00129 0.000001000.00000 73 D27 -0.00037 -0.00076 0.000001000.00000 74 D28 -0.00011 0.00680 0.000001000.00000 75 D29 -0.00027 -0.00189 0.000001000.00000 76 D30 0.01852 -0.00394 0.000001000.00000 77 D31 -0.02702 0.05708 0.000001000.00000 78 D32 -0.03837 0.01860 0.000001000.00000 79 D33 0.02441 0.01939 0.000001000.00000 80 D34 0.01305 -0.01909 0.000001000.00000 81 D35 -0.13633 0.13558 0.000001000.00000 82 D36 -0.14768 0.09710 0.000001000.00000 83 D37 -0.07994 0.04174 0.000001000.00000 84 D38 -0.01738 -0.06119 0.000001000.00000 85 D39 -0.17726 0.09920 0.000001000.00000 86 D40 -0.06575 0.08445 0.000001000.00000 87 D41 -0.00319 -0.01847 0.000001000.00000 88 D42 -0.16308 0.14191 0.000001000.00000 RFO step: Lambda0=3.446785805D-06 Lambda=-9.36479474D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02370184 RMS(Int)= 0.00058122 Iteration 2 RMS(Cart)= 0.00061289 RMS(Int)= 0.00030850 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00030850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60861 -0.00055 0.00000 0.00078 0.00079 2.60940 R2 4.05780 0.00132 0.00000 -0.04785 -0.04776 4.01004 R3 2.02979 -0.00006 0.00000 0.00025 0.00025 2.03004 R4 2.03058 -0.00011 0.00000 -0.00021 -0.00021 2.03037 R5 2.61349 0.00081 0.00000 0.00722 0.00716 2.62066 R6 2.03497 -0.00065 0.00000 0.00065 0.00065 2.03562 R7 4.00556 0.00103 0.00000 -0.07987 -0.07996 3.92560 R8 2.02862 0.00030 0.00000 0.00199 0.00199 2.03062 R9 2.02796 0.00081 0.00000 0.00446 0.00446 2.03242 R10 2.61436 0.00062 0.00000 0.00650 0.00651 2.62088 R11 2.02765 0.00088 0.00000 0.00479 0.00479 2.03244 R12 2.02873 0.00028 0.00000 0.00198 0.00198 2.03070 R13 2.60866 -0.00049 0.00000 0.00019 0.00023 2.60888 R14 2.03512 -0.00074 0.00000 -0.00140 -0.00140 2.03372 R15 2.03053 -0.00010 0.00000 -0.00017 -0.00017 2.03036 R16 2.02974 -0.00002 0.00000 0.00051 0.00051 2.03025 A1 1.79155 0.00016 0.00000 0.02040 0.02002 1.81157 A2 2.08735 0.00012 0.00000 0.00278 0.00253 2.08987 A3 2.07437 0.00033 0.00000 -0.00074 -0.00056 2.07381 A4 1.75313 0.00033 0.00000 0.01340 0.01335 1.76648 A5 1.62198 -0.00160 0.00000 -0.03334 -0.03319 1.58880 A6 2.00174 0.00008 0.00000 -0.00354 -0.00347 1.99827 A7 2.10912 0.00214 0.00000 0.00713 0.00678 2.11590 A8 2.05077 -0.00061 0.00000 0.00252 0.00259 2.05335 A9 2.06021 -0.00157 0.00000 -0.01526 -0.01512 2.04509 A10 1.80400 -0.00021 0.00000 0.02274 0.02233 1.82633 A11 2.09402 -0.00018 0.00000 -0.01712 -0.01754 2.07648 A12 2.06580 -0.00004 0.00000 -0.00509 -0.00640 2.05940 A13 1.76999 0.00043 0.00000 0.00641 0.00686 1.77685 A14 1.59014 0.00062 0.00000 0.04230 0.04229 1.63243 A15 2.00357 -0.00018 0.00000 -0.01370 -0.01458 1.98899 A16 1.80611 -0.00008 0.00000 0.02362 0.02334 1.82946 A17 1.58532 0.00078 0.00000 0.04238 0.04238 1.62770 A18 1.77256 0.00021 0.00000 0.00594 0.00634 1.77890 A19 2.06753 -0.00021 0.00000 -0.00875 -0.01002 2.05750 A20 2.09210 -0.00005 0.00000 -0.01314 -0.01369 2.07841 A21 2.00378 -0.00020 0.00000 -0.01457 -0.01545 1.98833 A22 2.10947 0.00228 0.00000 0.00476 0.00458 2.11405 A23 2.06007 -0.00149 0.00000 -0.01368 -0.01373 2.04634 A24 2.05392 -0.00086 0.00000 -0.00095 -0.00113 2.05279 A25 1.79896 -0.00034 0.00000 0.01451 0.01420 1.81316 A26 1.61148 -0.00114 0.00000 -0.02650 -0.02636 1.58512 A27 1.75638 0.00040 0.00000 0.01216 0.01211 1.76850 A28 2.07473 0.00034 0.00000 -0.00135 -0.00123 2.07351 A29 2.08715 0.00016 0.00000 0.00347 0.00330 2.09045 A30 2.00111 0.00005 0.00000 -0.00332 -0.00326 1.99785 D1 1.15007 -0.00101 0.00000 -0.04827 -0.04837 1.10169 D2 -1.61018 -0.00053 0.00000 -0.02866 -0.02863 -1.63881 D3 3.06904 -0.00044 0.00000 -0.01652 -0.01661 3.05243 D4 0.30879 0.00004 0.00000 0.00308 0.00314 0.31193 D5 -0.60529 0.00068 0.00000 -0.02068 -0.02071 -0.62600 D6 2.91765 0.00116 0.00000 -0.00108 -0.00097 2.91668 D7 -0.00463 0.00007 0.00000 0.00044 0.00052 -0.00411 D8 -2.10549 0.00012 0.00000 0.00695 0.00710 -2.09839 D9 2.15971 0.00028 0.00000 0.01475 0.01497 2.17468 D10 -2.16508 -0.00025 0.00000 -0.01545 -0.01562 -2.18070 D11 2.01724 -0.00020 0.00000 -0.00894 -0.00904 2.00820 D12 -0.00074 -0.00004 0.00000 -0.00114 -0.00118 -0.00192 D13 2.09753 -0.00001 0.00000 -0.00612 -0.00621 2.09131 D14 -0.00333 0.00003 0.00000 0.00039 0.00037 -0.00296 D15 -2.02132 0.00019 0.00000 0.00820 0.00823 -2.01309 D16 -1.15407 0.00108 0.00000 0.04917 0.04929 -1.10479 D17 -3.10584 0.00077 0.00000 0.03318 0.03356 -3.07228 D18 0.56812 0.00167 0.00000 0.11074 0.11046 0.67858 D19 1.60417 0.00080 0.00000 0.03326 0.03336 1.63753 D20 -0.34759 0.00050 0.00000 0.01727 0.01763 -0.32996 D21 -2.95682 0.00140 0.00000 0.09483 0.09453 -2.86229 D22 0.00049 0.00009 0.00000 -0.00510 -0.00517 -0.00467 D23 2.08751 0.00008 0.00000 0.00145 0.00184 2.08934 D24 -2.17897 0.00008 0.00000 -0.00294 -0.00274 -2.18171 D25 2.18010 -0.00002 0.00000 -0.01193 -0.01222 2.16788 D26 -2.01607 -0.00002 0.00000 -0.00539 -0.00522 -2.02129 D27 0.00064 -0.00002 0.00000 -0.00978 -0.00979 -0.00915 D28 -2.08576 -0.00001 0.00000 -0.01539 -0.01583 -2.10159 D29 0.00125 -0.00002 0.00000 -0.00884 -0.00883 -0.00758 D30 2.01796 -0.00001 0.00000 -0.01323 -0.01341 2.00456 D31 1.14452 -0.00081 0.00000 -0.03708 -0.03727 1.10726 D32 -1.62431 -0.00040 0.00000 -0.00722 -0.00742 -1.63173 D33 -0.57376 -0.00162 0.00000 -0.09816 -0.09785 -0.67161 D34 2.94059 -0.00120 0.00000 -0.06829 -0.06801 2.87259 D35 3.10008 -0.00063 0.00000 -0.01916 -0.01952 3.08056 D36 0.33125 -0.00022 0.00000 0.01070 0.01032 0.34157 D37 -1.13839 0.00079 0.00000 0.04361 0.04366 -1.09472 D38 0.60905 -0.00066 0.00000 0.02036 0.02039 0.62944 D39 -3.06640 0.00046 0.00000 0.01690 0.01698 -3.04942 D40 1.63171 0.00025 0.00000 0.01121 0.01112 1.64283 D41 -2.90403 -0.00121 0.00000 -0.01204 -0.01215 -2.91619 D42 -0.29630 -0.00009 0.00000 -0.01550 -0.01556 -0.31186 Item Value Threshold Converged? Maximum Force 0.002280 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.091192 0.001800 NO RMS Displacement 0.023721 0.001200 NO Predicted change in Energy=-5.041188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699980 2.656741 0.124412 2 6 0 1.455791 1.515359 -0.056420 3 6 0 0.886749 0.344267 -0.533835 4 6 0 -0.496831 -0.197110 0.918044 5 6 0 -0.393382 0.786029 1.890798 6 6 0 -0.707299 2.101279 1.612368 7 1 0 1.145578 3.525564 0.572305 8 1 0 2.366740 1.423912 0.511190 9 1 0 0.272082 0.595676 2.714888 10 1 0 -1.521018 2.308533 0.942083 11 1 0 -0.538864 2.858772 2.355391 12 1 0 -0.090574 2.870063 -0.571223 13 1 0 1.493583 -0.540076 -0.599867 14 1 0 0.143696 0.422866 -1.307410 15 1 0 -1.326064 -0.143860 0.235200 16 1 0 -0.190309 -1.199682 1.153968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380834 0.000000 3 C 2.411577 1.386791 0.000000 4 C 3.194788 2.773961 2.077339 0.000000 5 C 2.795554 2.782628 2.777181 1.386907 0.000000 6 C 2.122024 2.794121 3.199105 2.410182 1.380562 7 H 1.074253 2.128955 3.378045 4.083545 3.407620 8 H 2.108922 1.077206 2.109048 3.315611 3.150950 9 H 3.337911 3.150735 3.315905 2.109119 1.076197 10 H 2.392210 3.238445 3.440061 2.706988 2.118878 11 H 2.559848 3.405912 4.086898 3.377299 2.129149 12 H 1.074425 2.119313 2.708543 3.433731 3.239820 13 H 3.372539 2.126399 1.074556 2.526545 3.394496 14 H 2.711044 2.116626 1.075510 2.397351 3.263261 15 H 3.458394 3.252194 2.392954 1.075519 2.115560 16 H 4.089572 3.397960 2.528343 1.074601 2.127723 6 7 8 9 10 6 C 0.000000 7 H 2.558020 0.000000 8 H 3.334837 2.431443 0.000000 9 H 2.107505 3.733349 3.151166 0.000000 10 H 1.074419 2.954426 4.010348 3.048265 0.000000 11 H 1.074359 2.541919 3.728597 2.430735 1.806884 12 H 2.395714 1.807044 3.049814 4.012839 2.156752 13 H 4.088352 4.245529 2.419524 3.710741 4.424930 14 H 3.473668 3.763486 3.041599 4.028055 3.374498 15 H 2.705571 4.437040 4.021304 3.041354 2.559672 16 H 3.372500 4.944783 3.719531 2.423549 3.758093 11 12 13 14 15 11 H 0.000000 12 H 2.960770 0.000000 13 H 4.941311 3.760242 0.000000 14 H 4.451476 2.566248 1.802795 0.000000 15 H 3.759081 3.355664 2.967278 2.204772 0.000000 16 H 4.246876 4.421432 2.519228 2.966918 1.802453 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 -1.050605 1.213711 0.177946 2 6 0 -1.390300 0.011968 -0.411225 3 6 0 -1.049658 -1.197864 0.174829 4 6 0 1.027623 -1.212734 0.179209 5 6 0 1.392229 -0.011587 -0.410554 6 6 0 1.071351 1.197046 0.174420 7 1 0 -1.253101 2.135159 -0.335813 8 1 0 -1.574262 0.009960 -1.472604 9 1 0 1.576768 -0.019274 -1.470784 10 1 0 1.089128 1.274469 1.245898 11 1 0 1.288723 2.113928 -0.341647 12 1 0 -1.067577 1.288226 1.249650 13 1 0 -1.274951 -2.110301 -0.346104 14 1 0 -1.118733 -1.277508 1.245160 15 1 0 1.086019 -1.285197 1.250694 16 1 0 1.244140 -2.132704 -0.332204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5455167 3.8208413 2.4048291 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 229.5325995125 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000125 -0.000854 0.008433 Ang= -0.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.602745142 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0016 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 0.007778176 -0.000828664 -0.006579073 2 6 -0.000805651 0.006219089 0.004081766 3 6 -0.003146416 -0.003836719 -0.001256417 4 6 -0.000789128 -0.002709193 -0.004555522 5 6 0.001663654 0.007018248 0.000827085 6 6 -0.005201116 -0.005332478 0.006429483 7 1 0.000078302 -0.000294251 0.000264613 8 1 -0.000590901 0.000700300 0.000095152 9 1 0.000043845 0.000482868 0.000373796 10 1 0.000372479 -0.000206787 -0.000162472 11 1 0.000405887 -0.000255781 -0.000079839 12 1 -0.000110699 -0.000423148 0.000329803 13 1 0.000092639 -0.000072735 -0.000019558 14 1 -0.000700243 -0.000458168 0.000808850 15 1 0.000582462 -0.000034784 -0.000560909 16 1 0.000326712 0.000032204 0.000003242 ------------------------------------------------------------------- Cartesian Forces: Max 0.007778176 RMS 0.002773262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006231742 RMS 0.001272868 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 --- -0.14937 0.00596 0.01370 0.01910 0.02211 Eigenvalues --- 0.02615 0.04171 0.04809 0.05286 0.06032 Eigenvalues --- 0.06215 0.06493 0.06611 0.06755 0.07063 Eigenvalues --- 0.07883 0.08217 0.08307 0.08337 0.08717 Eigenvalues --- 0.09808 0.10161 0.14821 0.15010 0.15875 Eigenvalues --- 0.16639 0.19363 0.31084 0.34425 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34444 Eigenvalues --- 0.34529 0.34605 0.38474 0.40400 0.40769 Eigenvalues --- 0.45459 0.543901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.59510 -0.56157 -0.19373 -0.18658 0.14689 R13 D4 D17 D42 A1 1 0.14070 0.12945 0.12693 -0.12687 0.12072 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05538 0.14689 -0.00856 -0.14937 2 R2 -0.58719 -0.56157 0.00008 0.00596 3 R3 0.00519 -0.00578 -0.00023 0.01370 4 R4 0.00415 -0.00413 -0.00163 0.01910 5 R5 -0.04724 -0.19373 -0.00171 0.02211 6 R6 0.00102 0.03400 -0.00030 0.02615 7 R7 0.57692 0.59510 -0.00034 0.04171 8 R8 -0.00256 -0.00702 0.00187 0.04809 9 R9 -0.00160 -0.00533 0.00010 0.05286 10 R10 -0.04775 -0.18658 -0.00043 0.06032 11 R11 -0.00160 -0.00505 0.00015 0.06215 12 R12 -0.00256 -0.00614 -0.00019 0.06493 13 R13 0.04960 0.14070 -0.00190 0.06611 14 R14 0.00109 0.01287 0.00092 0.06755 15 R15 0.00415 -0.00364 0.00035 0.07063 16 R16 0.00519 -0.00420 -0.00043 0.07883 17 A1 0.11387 0.12072 0.00123 0.08217 18 A2 -0.05047 -0.03808 0.00038 0.08307 19 A3 -0.00405 -0.02673 0.00145 0.08337 20 A4 0.04633 -0.00157 -0.00048 0.08717 21 A5 -0.01583 0.01545 0.00057 0.09808 22 A6 -0.02183 -0.00626 0.00023 0.10161 23 A7 0.00164 -0.04870 -0.00004 0.14821 24 A8 -0.00331 0.03647 0.00046 0.15010 25 A9 0.00705 0.00611 -0.00063 0.15875 26 A10 -0.11755 -0.08841 0.00030 0.16639 27 A11 0.04973 0.03780 0.00004 0.19363 28 A12 0.01540 0.03200 0.00064 0.31084 29 A13 -0.04247 -0.02872 -0.00003 0.34425 30 A14 0.01284 -0.03790 -0.00009 0.34436 31 A15 0.02327 0.02177 0.00008 0.34436 32 A16 -0.11879 -0.09590 -0.00017 0.34439 33 A17 0.00928 -0.03135 -0.00002 0.34441 34 A18 -0.03780 -0.03597 0.00002 0.34441 35 A19 0.02027 0.03132 -0.00040 0.34444 36 A20 0.04542 0.04455 -0.00034 0.34529 37 A21 0.02325 0.02074 0.00031 0.34605 38 A22 0.00610 -0.03401 0.00034 0.38474 39 A23 0.00599 0.00594 -0.00114 0.40400 40 A24 -0.00718 0.02054 -0.00086 0.40769 41 A25 0.08975 0.08611 -0.00685 0.45459 42 A26 0.01091 0.05505 -0.00009 0.54390 43 A27 0.04306 -0.00950 0.000001000.00000 44 A28 -0.01238 -0.02936 0.000001000.00000 45 A29 -0.04233 -0.03134 0.000001000.00000 46 A30 -0.02057 -0.00742 0.000001000.00000 47 D1 0.06153 0.04916 0.000001000.00000 48 D2 0.04502 0.06406 0.000001000.00000 49 D3 0.17592 0.11454 0.000001000.00000 50 D4 0.15941 0.12945 0.000001000.00000 51 D5 0.01387 -0.03219 0.000001000.00000 52 D6 -0.00264 -0.01729 0.000001000.00000 53 D7 0.00248 0.00663 0.000001000.00000 54 D8 -0.00210 0.00735 0.000001000.00000 55 D9 0.01177 0.00346 0.000001000.00000 56 D10 -0.00858 -0.00010 0.000001000.00000 57 D11 -0.01317 0.00062 0.000001000.00000 58 D12 0.00071 -0.00328 0.000001000.00000 59 D13 0.01216 0.00298 0.000001000.00000 60 D14 0.00757 0.00370 0.000001000.00000 61 D15 0.02145 -0.00019 0.000001000.00000 62 D16 0.05503 0.04764 0.000001000.00000 63 D17 0.16608 0.12693 0.000001000.00000 64 D18 0.00570 -0.03850 0.000001000.00000 65 D19 0.06919 0.03955 0.000001000.00000 66 D20 0.18025 0.11884 0.000001000.00000 67 D21 0.01987 -0.04659 0.000001000.00000 68 D22 -0.00431 0.00870 0.000001000.00000 69 D23 -0.00568 0.01026 0.000001000.00000 70 D24 0.01465 0.01770 0.000001000.00000 71 D25 -0.01904 -0.00044 0.000001000.00000 72 D26 -0.02041 0.00111 0.000001000.00000 73 D27 -0.00008 0.00855 0.000001000.00000 74 D28 0.00129 0.00740 0.000001000.00000 75 D29 -0.00008 0.00896 0.000001000.00000 76 D30 0.02025 0.01640 0.000001000.00000 77 D31 -0.02575 -0.02537 0.000001000.00000 78 D32 -0.03755 -0.00980 0.000001000.00000 79 D33 0.02631 0.05733 0.000001000.00000 80 D34 0.01450 0.07289 0.000001000.00000 81 D35 -0.13471 -0.11607 0.000001000.00000 82 D36 -0.14652 -0.10050 0.000001000.00000 83 D37 -0.07893 -0.07375 0.000001000.00000 84 D38 -0.01674 0.03308 0.000001000.00000 85 D39 -0.17624 -0.10796 0.000001000.00000 86 D40 -0.06415 -0.09266 0.000001000.00000 87 D41 -0.00197 0.01417 0.000001000.00000 88 D42 -0.16146 -0.12687 0.000001000.00000 RFO step: Lambda0=4.887560388D-04 Lambda=-5.87724843D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01086907 RMS(Int)= 0.00015860 Iteration 2 RMS(Cart)= 0.00015977 RMS(Int)= 0.00011043 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60940 -0.00479 0.00000 0.00079 0.00079 2.61019 R2 4.01004 0.00623 0.00000 0.01951 0.01954 4.02958 R3 2.03004 -0.00010 0.00000 -0.00068 -0.00068 2.02936 R4 2.03037 -0.00022 0.00000 -0.00060 -0.00060 2.02977 R5 2.62066 0.00484 0.00000 -0.00497 -0.00499 2.61567 R6 2.03562 -0.00051 0.00000 0.00079 0.00079 2.03641 R7 3.92560 -0.00265 0.00000 0.06806 0.06804 3.99364 R8 2.03062 0.00011 0.00000 -0.00077 -0.00077 2.02985 R9 2.03242 -0.00013 0.00000 -0.00152 -0.00152 2.03090 R10 2.62088 0.00470 0.00000 -0.00521 -0.00521 2.61566 R11 2.03244 -0.00009 0.00000 -0.00152 -0.00152 2.03091 R12 2.03070 0.00006 0.00000 -0.00083 -0.00083 2.02987 R13 2.60888 -0.00430 0.00000 0.00096 0.00098 2.60986 R14 2.03372 0.00023 0.00000 0.00136 0.00136 2.03508 R15 2.03036 -0.00022 0.00000 -0.00057 -0.00057 2.02979 R16 2.03025 -0.00017 0.00000 -0.00080 -0.00080 2.02945 A1 1.81157 -0.00073 0.00000 -0.00525 -0.00533 1.80624 A2 2.08987 0.00003 0.00000 -0.00038 -0.00040 2.08948 A3 2.07381 0.00009 0.00000 -0.00154 -0.00152 2.07229 A4 1.76648 0.00029 0.00000 -0.00407 -0.00405 1.76243 A5 1.58880 -0.00007 0.00000 0.00876 0.00879 1.59758 A6 1.99827 0.00017 0.00000 0.00264 0.00265 2.00092 A7 2.11590 0.00055 0.00000 -0.00233 -0.00239 2.11352 A8 2.05335 -0.00077 0.00000 -0.00039 -0.00039 2.05296 A9 2.04509 0.00035 0.00000 0.00544 0.00546 2.05055 A10 1.82633 0.00024 0.00000 -0.01402 -0.01411 1.81223 A11 2.07648 -0.00014 0.00000 0.00778 0.00748 2.08397 A12 2.05940 0.00045 0.00000 0.00985 0.00949 2.06888 A13 1.77685 -0.00032 0.00000 -0.01197 -0.01185 1.76500 A14 1.63243 -0.00053 0.00000 -0.01819 -0.01810 1.61433 A15 1.98899 0.00003 0.00000 0.00818 0.00779 1.99678 A16 1.82946 -0.00008 0.00000 -0.01641 -0.01647 1.81299 A17 1.62770 -0.00018 0.00000 -0.01600 -0.01589 1.61181 A18 1.77890 -0.00036 0.00000 -0.01350 -0.01341 1.76549 A19 2.05750 0.00045 0.00000 0.01177 0.01139 2.06890 A20 2.07841 -0.00010 0.00000 0.00655 0.00617 2.08458 A21 1.98833 0.00002 0.00000 0.00880 0.00840 1.99673 A22 2.11405 0.00059 0.00000 -0.00062 -0.00068 2.11337 A23 2.04634 0.00024 0.00000 0.00435 0.00437 2.05071 A24 2.05279 -0.00066 0.00000 -0.00057 -0.00057 2.05222 A25 1.81316 -0.00079 0.00000 -0.00722 -0.00730 1.80586 A26 1.58512 0.00014 0.00000 0.01194 0.01197 1.59709 A27 1.76850 0.00017 0.00000 -0.00585 -0.00586 1.76264 A28 2.07351 0.00004 0.00000 -0.00062 -0.00060 2.07291 A29 2.09045 0.00008 0.00000 -0.00106 -0.00110 2.08935 A30 1.99785 0.00016 0.00000 0.00290 0.00291 2.00076 D1 1.10169 0.00006 0.00000 0.02309 0.02307 1.12476 D2 -1.63881 -0.00038 0.00000 0.01425 0.01427 -1.62455 D3 3.05243 -0.00009 0.00000 0.01406 0.01403 3.06646 D4 0.31193 -0.00053 0.00000 0.00523 0.00523 0.31716 D5 -0.62600 0.00054 0.00000 0.01631 0.01631 -0.60969 D6 2.91668 0.00010 0.00000 0.00748 0.00751 2.92419 D7 -0.00411 -0.00001 0.00000 0.00291 0.00289 -0.00121 D8 -2.09839 0.00003 0.00000 0.00120 0.00120 -2.09718 D9 2.17468 -0.00018 0.00000 -0.00385 -0.00383 2.17085 D10 -2.18070 0.00013 0.00000 0.00727 0.00723 -2.17347 D11 2.00820 0.00018 0.00000 0.00555 0.00555 2.01375 D12 -0.00192 -0.00004 0.00000 0.00050 0.00051 -0.00141 D13 2.09131 -0.00006 0.00000 0.00302 0.00299 2.09431 D14 -0.00296 -0.00001 0.00000 0.00131 0.00131 -0.00166 D15 -2.01309 -0.00023 0.00000 -0.00374 -0.00373 -2.01682 D16 -1.10479 -0.00055 0.00000 -0.02186 -0.02179 -1.12658 D17 -3.07228 -0.00026 0.00000 -0.00091 -0.00077 -3.07304 D18 0.67858 -0.00086 0.00000 -0.04825 -0.04837 0.63021 D19 1.63753 -0.00036 0.00000 -0.01433 -0.01428 1.62325 D20 -0.32996 -0.00007 0.00000 0.00661 0.00674 -0.32322 D21 -2.86229 -0.00067 0.00000 -0.04072 -0.04086 -2.90315 D22 -0.00467 -0.00005 0.00000 0.00331 0.00333 -0.00134 D23 2.08934 0.00035 0.00000 0.00676 0.00680 2.09614 D24 -2.18171 0.00026 0.00000 0.00949 0.00948 -2.17222 D25 2.16788 -0.00025 0.00000 0.00045 0.00046 2.16834 D26 -2.02129 0.00015 0.00000 0.00389 0.00393 -2.01736 D27 -0.00915 0.00007 0.00000 0.00663 0.00661 -0.00254 D28 -2.10159 -0.00040 0.00000 0.00217 0.00215 -2.09944 D29 -0.00758 0.00000 0.00000 0.00562 0.00562 -0.00196 D30 2.00456 -0.00009 0.00000 0.00835 0.00831 2.01286 D31 1.10726 0.00063 0.00000 0.02089 0.02082 1.12807 D32 -1.63173 0.00032 0.00000 0.01229 0.01223 -1.61950 D33 -0.67161 0.00073 0.00000 0.04530 0.04544 -0.62618 D34 2.87259 0.00042 0.00000 0.03670 0.03685 2.90943 D35 3.08056 0.00007 0.00000 -0.00443 -0.00458 3.07598 D36 0.34157 -0.00024 0.00000 -0.01303 -0.01316 0.32841 D37 -1.09472 -0.00029 0.00000 -0.02849 -0.02848 -1.12321 D38 0.62944 -0.00058 0.00000 -0.01879 -0.01879 0.61065 D39 -3.04942 0.00002 0.00000 -0.01545 -0.01543 -3.06485 D40 1.64283 0.00022 0.00000 -0.01878 -0.01879 1.62404 D41 -2.91619 -0.00007 0.00000 -0.00908 -0.00910 -2.92529 D42 -0.31186 0.00054 0.00000 -0.00573 -0.00574 -0.31760 Item Value Threshold Converged? Maximum Force 0.006232 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.041428 0.001800 NO RMS Displacement 0.010875 0.001200 NO Predicted change in Energy=-5.375035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703656 2.656941 0.120331 2 6 0 1.459372 1.513351 -0.049832 3 6 0 0.895527 0.351378 -0.547603 4 6 0 -0.510915 -0.200984 0.929905 5 6 0 -0.387034 0.786551 1.891829 6 6 0 -0.713722 2.099055 1.612570 7 1 0 1.145818 3.524852 0.572509 8 1 0 2.360755 1.418729 0.533113 9 1 0 0.293307 0.604529 2.706543 10 1 0 -1.533937 2.297468 0.948036 11 1 0 -0.542600 2.859022 2.351833 12 1 0 -0.078592 2.868581 -0.584657 13 1 0 1.492044 -0.539768 -0.609439 14 1 0 0.137881 0.432100 -1.305525 15 1 0 -1.329378 -0.141970 0.235902 16 1 0 -0.192322 -1.201501 1.156376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381254 0.000000 3 C 2.408023 1.384153 0.000000 4 C 3.209101 2.789419 2.113342 0.000000 5 C 2.797529 2.776238 2.790191 1.384150 0.000000 6 C 2.132364 2.798030 3.210983 2.407768 1.381079 7 H 1.073891 2.128794 3.374646 4.093208 3.404194 8 H 2.109393 1.077622 2.110469 3.320753 3.129873 9 H 3.327052 3.127821 3.319069 2.109992 1.076918 10 H 2.412704 3.251228 3.453477 2.699846 2.118727 11 H 2.563901 3.403926 4.094291 3.374392 2.128600 12 H 1.074109 2.118495 2.699369 3.450077 3.250072 13 H 3.372398 2.128268 1.074149 2.548764 3.397999 14 H 2.702422 2.119483 1.074704 2.412235 3.259486 15 H 3.461284 3.255589 2.409870 1.074712 2.119496 16 H 4.094355 3.399037 2.549195 1.074162 2.128651 6 7 8 9 10 6 C 0.000000 7 H 2.563692 0.000000 8 H 3.328736 2.431744 0.000000 9 H 2.108196 3.716068 3.108225 0.000000 10 H 1.074116 2.971292 4.014097 3.049133 0.000000 11 H 1.073937 2.541668 3.716404 2.430493 1.807965 12 H 2.413165 1.808011 3.049901 4.012011 2.189371 13 H 4.094645 4.247117 2.428125 3.707037 4.430824 14 H 3.466879 3.756070 3.048802 4.018778 3.369438 15 H 2.701193 4.436833 4.017611 3.048677 2.549478 16 H 3.372483 4.946709 3.711100 2.429114 3.753149 11 12 13 14 15 11 H 0.000000 12 H 2.972939 0.000000 13 H 4.945773 3.752913 0.000000 14 H 4.441764 2.550089 1.806328 0.000000 15 H 3.755281 3.361726 2.972081 2.204178 0.000000 16 H 4.247312 4.428284 2.528454 2.972986 1.806316 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 -1.060982 1.207861 0.179928 2 6 0 -1.387985 0.005882 -0.416879 3 6 0 -1.061695 -1.200161 0.178834 4 6 0 1.051633 -1.207752 0.179959 5 6 0 1.388231 -0.005118 -0.416902 6 6 0 1.071366 1.199934 0.178770 7 1 0 -1.262375 2.129329 -0.333472 8 1 0 -1.555009 0.005693 -1.481478 9 1 0 1.553189 -0.007186 -1.481109 10 1 0 1.100451 1.270437 1.250176 11 1 0 1.279272 2.119158 -0.336151 12 1 0 -1.088911 1.276799 1.251458 13 1 0 -1.272016 -2.117775 -0.338415 14 1 0 -1.109297 -1.273208 1.249995 15 1 0 1.094874 -1.279035 1.251432 16 1 0 1.256414 -2.128092 -0.334690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5447811 3.7876981 2.3969845 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 229.2232817936 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000243 -0.000301 -0.002158 Ang= -0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.602767213 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.003883460 -0.000084874 -0.002302909 2 6 -0.001344268 0.002223092 0.001532468 3 6 -0.000317870 -0.001894806 0.000040268 4 6 0.000537990 -0.001508805 -0.001174455 5 6 0.000358373 0.002903850 -0.000877843 6 6 -0.001651336 -0.002024832 0.003385125 7 1 0.000027955 0.000017326 0.000187251 8 1 -0.000643456 0.000362088 -0.000790807 9 1 -0.000740980 0.000035862 -0.000008244 10 1 0.000115446 0.000080723 -0.000306897 11 1 0.000165921 0.000053900 0.000015169 12 1 -0.000347528 -0.000058934 0.000156641 13 1 0.000093114 -0.000044624 -0.000114870 14 1 -0.000296277 -0.000079470 0.000325319 15 1 0.000141441 0.000083871 -0.000106266 16 1 0.000018015 -0.000064368 0.000040048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003883460 RMS 0.001182016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002464897 RMS 0.000556563 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 --- -0.10962 0.00577 0.01390 0.01520 0.02020 Eigenvalues --- 0.02643 0.04110 0.04339 0.05291 0.06130 Eigenvalues --- 0.06260 0.06462 0.06515 0.06683 0.07141 Eigenvalues --- 0.07865 0.08164 0.08278 0.08347 0.08659 Eigenvalues --- 0.09703 0.10141 0.14855 0.15052 0.15793 Eigenvalues --- 0.16571 0.19254 0.31098 0.34424 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34442 0.34445 Eigenvalues --- 0.34531 0.34605 0.38488 0.40421 0.40746 Eigenvalues --- 0.45198 0.545191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60328 -0.56983 0.18392 0.17654 -0.13666 R13 D4 A1 D17 D3 1 -0.13311 -0.12823 -0.12679 -0.11925 -0.11168 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05585 -0.13666 0.00350 -0.10962 2 R2 -0.58465 0.60328 0.00010 0.00577 3 R3 0.00540 0.00463 -0.00013 0.01390 4 R4 0.00435 0.00269 0.00068 0.01520 5 R5 -0.04701 0.18392 -0.00010 0.02020 6 R6 0.00112 -0.02713 0.00026 0.02643 7 R7 0.57793 -0.56983 -0.00014 0.04110 8 R8 -0.00237 0.00615 0.00020 0.04339 9 R9 -0.00139 0.00609 0.00001 0.05291 10 R10 -0.04748 0.17654 0.00012 0.06130 11 R11 -0.00139 0.00590 0.00018 0.06260 12 R12 -0.00237 0.00541 0.00044 0.06462 13 R13 0.05011 -0.13311 -0.00052 0.06515 14 R14 0.00118 -0.00976 0.00002 0.06683 15 R15 0.00435 0.00240 0.00011 0.07141 16 R16 0.00539 0.00330 -0.00022 0.07865 17 A1 0.11197 -0.12679 0.00034 0.08164 18 A2 -0.04957 0.04596 -0.00005 0.08278 19 A3 -0.00464 0.02482 0.00015 0.08347 20 A4 0.04664 -0.00261 0.00011 0.08659 21 A5 -0.01355 -0.02715 -0.00002 0.09703 22 A6 -0.02212 0.01093 -0.00022 0.10141 23 A7 0.00195 0.03917 0.00000 0.14855 24 A8 -0.00355 -0.03005 0.00004 0.15052 25 A9 0.00736 -0.00286 0.00018 0.15793 26 A10 -0.11898 0.08700 0.00097 0.16571 27 A11 0.04685 -0.04048 -0.00004 0.19254 28 A12 0.01224 -0.01992 0.00093 0.31098 29 A13 -0.04101 0.01019 0.00002 0.34424 30 A14 0.01527 0.04684 -0.00003 0.34436 31 A15 0.02125 -0.01756 0.00000 0.34436 32 A16 -0.12011 0.09441 -0.00005 0.34440 33 A17 0.01186 0.03800 0.00000 0.34441 34 A18 -0.03656 0.01646 -0.00006 0.34442 35 A19 0.01700 -0.01623 0.00005 0.34445 36 A20 0.04226 -0.04892 0.00010 0.34531 37 A21 0.02120 -0.01517 0.00007 0.34605 38 A22 0.00642 0.02203 0.00041 0.38488 39 A23 0.00628 -0.00321 -0.00199 0.40421 40 A24 -0.00739 -0.01631 -0.00004 0.40746 41 A25 0.08820 -0.09511 -0.00219 0.45198 42 A26 0.01263 -0.06354 -0.00169 0.54519 43 A27 0.04355 0.00306 0.000001000.00000 44 A28 -0.01292 0.03085 0.000001000.00000 45 A29 -0.04132 0.03597 0.000001000.00000 46 A30 -0.02090 0.01329 0.000001000.00000 47 D1 0.06531 -0.04097 0.000001000.00000 48 D2 0.04737 -0.05753 0.000001000.00000 49 D3 0.17875 -0.11168 0.000001000.00000 50 D4 0.16080 -0.12823 0.000001000.00000 51 D5 0.01631 0.05847 0.000001000.00000 52 D6 -0.00164 0.04192 0.000001000.00000 53 D7 0.00236 0.00148 0.000001000.00000 54 D8 -0.00278 0.00398 0.000001000.00000 55 D9 0.01049 0.00444 0.000001000.00000 56 D10 -0.00751 0.00259 0.000001000.00000 57 D11 -0.01265 0.00509 0.000001000.00000 58 D12 0.00062 0.00554 0.000001000.00000 59 D13 0.01257 -0.00212 0.000001000.00000 60 D14 0.00743 0.00038 0.000001000.00000 61 D15 0.02070 0.00083 0.000001000.00000 62 D16 0.05253 -0.06510 0.000001000.00000 63 D17 0.16449 -0.11925 0.000001000.00000 64 D18 0.00369 0.03586 0.000001000.00000 65 D19 0.06810 -0.05446 0.000001000.00000 66 D20 0.18006 -0.10860 0.000001000.00000 67 D21 0.01926 0.04650 0.000001000.00000 68 D22 -0.00427 -0.00623 0.000001000.00000 69 D23 -0.00574 0.00657 0.000001000.00000 70 D24 0.01380 0.00230 0.000001000.00000 71 D25 -0.01846 -0.01131 0.000001000.00000 72 D26 -0.01993 0.00150 0.000001000.00000 73 D27 -0.00040 -0.00277 0.000001000.00000 74 D28 0.00123 -0.01675 0.000001000.00000 75 D29 -0.00024 -0.00394 0.000001000.00000 76 D30 0.01929 -0.00821 0.000001000.00000 77 D31 -0.02371 0.04563 0.000001000.00000 78 D32 -0.03699 0.04245 0.000001000.00000 79 D33 0.02811 -0.05048 0.000001000.00000 80 D34 0.01483 -0.05367 0.000001000.00000 81 D35 -0.13333 0.10878 0.000001000.00000 82 D36 -0.14661 0.10560 0.000001000.00000 83 D37 -0.08231 0.05365 0.000001000.00000 84 D38 -0.01906 -0.06826 0.000001000.00000 85 D39 -0.17904 0.09969 0.000001000.00000 86 D40 -0.06606 0.05968 0.000001000.00000 87 D41 -0.00281 -0.06222 0.000001000.00000 88 D42 -0.16279 0.10573 0.000001000.00000 RFO step: Lambda0=1.113658007D-04 Lambda=-8.29910355D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400482 RMS(Int)= 0.00003878 Iteration 2 RMS(Cart)= 0.00003309 RMS(Int)= 0.00002620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61019 -0.00173 0.00000 0.00196 0.00196 2.61216 R2 4.02958 0.00246 0.00000 -0.00651 -0.00650 4.02308 R3 2.02936 0.00010 0.00000 0.00016 0.00016 2.02952 R4 2.02977 0.00014 0.00000 0.00050 0.00050 2.03027 R5 2.61567 0.00164 0.00000 -0.00400 -0.00401 2.61166 R6 2.03641 -0.00100 0.00000 -0.00166 -0.00166 2.03475 R7 3.99364 -0.00097 0.00000 0.02901 0.02900 4.02264 R8 2.02985 0.00010 0.00000 -0.00015 -0.00015 2.02970 R9 2.03090 -0.00003 0.00000 -0.00064 -0.00064 2.03026 R10 2.61566 0.00157 0.00000 -0.00403 -0.00403 2.61164 R11 2.03091 -0.00003 0.00000 -0.00070 -0.00070 2.03021 R12 2.02987 0.00007 0.00000 -0.00018 -0.00018 2.02969 R13 2.60986 -0.00152 0.00000 0.00213 0.00213 2.61199 R14 2.03508 -0.00048 0.00000 -0.00087 -0.00087 2.03421 R15 2.02979 0.00012 0.00000 0.00044 0.00044 2.03022 R16 2.02945 0.00008 0.00000 0.00012 0.00012 2.02956 A1 1.80624 -0.00049 0.00000 -0.00133 -0.00132 1.80492 A2 2.08948 0.00005 0.00000 -0.00020 -0.00020 2.08928 A3 2.07229 0.00016 0.00000 -0.00006 -0.00006 2.07222 A4 1.76243 0.00037 0.00000 -0.00020 -0.00021 1.76223 A5 1.59758 -0.00030 0.00000 0.00094 0.00094 1.59852 A6 2.00092 0.00002 0.00000 0.00065 0.00065 2.00156 A7 2.11352 0.00143 0.00000 0.00437 0.00436 2.11788 A8 2.05296 -0.00077 0.00000 -0.00095 -0.00096 2.05200 A9 2.05055 -0.00055 0.00000 -0.00048 -0.00050 2.05006 A10 1.81223 -0.00003 0.00000 -0.00778 -0.00778 1.80445 A11 2.08397 0.00001 0.00000 0.00510 0.00504 2.08900 A12 2.06888 0.00008 0.00000 0.00278 0.00266 2.07154 A13 1.76500 0.00018 0.00000 -0.00376 -0.00374 1.76127 A14 1.61433 -0.00036 0.00000 -0.01072 -0.01071 1.60362 A15 1.99678 0.00002 0.00000 0.00403 0.00394 2.00073 A16 1.81299 -0.00016 0.00000 -0.00899 -0.00897 1.80401 A17 1.61181 -0.00018 0.00000 -0.00849 -0.00848 1.60333 A18 1.76549 0.00019 0.00000 -0.00451 -0.00450 1.76099 A19 2.06890 0.00006 0.00000 0.00336 0.00325 2.07215 A20 2.08458 0.00000 0.00000 0.00440 0.00432 2.08890 A21 1.99673 0.00002 0.00000 0.00411 0.00403 2.00076 A22 2.11337 0.00143 0.00000 0.00547 0.00546 2.11883 A23 2.05071 -0.00059 0.00000 -0.00105 -0.00107 2.04964 A24 2.05222 -0.00071 0.00000 -0.00137 -0.00139 2.05083 A25 1.80586 -0.00046 0.00000 -0.00259 -0.00257 1.80329 A26 1.59709 -0.00025 0.00000 0.00344 0.00344 1.60053 A27 1.76264 0.00032 0.00000 -0.00145 -0.00146 1.76118 A28 2.07291 0.00011 0.00000 -0.00021 -0.00021 2.07271 A29 2.08935 0.00007 0.00000 -0.00018 -0.00018 2.08917 A30 2.00076 0.00002 0.00000 0.00086 0.00087 2.00162 D1 1.12476 -0.00033 0.00000 0.00789 0.00788 1.13264 D2 -1.62455 -0.00051 0.00000 -0.00029 -0.00030 -1.62484 D3 3.06646 -0.00020 0.00000 0.00660 0.00660 3.07306 D4 0.31716 -0.00038 0.00000 -0.00158 -0.00158 0.31558 D5 -0.60969 0.00026 0.00000 0.00758 0.00758 -0.60211 D6 2.92419 0.00008 0.00000 -0.00060 -0.00060 2.92359 D7 -0.00121 -0.00002 0.00000 0.00225 0.00225 0.00104 D8 -2.09718 0.00002 0.00000 0.00190 0.00190 -2.09528 D9 2.17085 0.00001 0.00000 0.00041 0.00041 2.17126 D10 -2.17347 -0.00003 0.00000 0.00309 0.00309 -2.17038 D11 2.01375 0.00000 0.00000 0.00274 0.00274 2.01649 D12 -0.00141 0.00000 0.00000 0.00125 0.00125 -0.00016 D13 2.09431 -0.00002 0.00000 0.00224 0.00223 2.09654 D14 -0.00166 0.00001 0.00000 0.00188 0.00188 0.00023 D15 -2.01682 0.00000 0.00000 0.00039 0.00039 -2.01642 D16 -1.12658 0.00011 0.00000 -0.00710 -0.00711 -1.13368 D17 -3.07304 -0.00009 0.00000 0.00057 0.00060 -3.07245 D18 0.63021 -0.00030 0.00000 -0.02356 -0.02358 0.60663 D19 1.62325 0.00025 0.00000 0.00097 0.00096 1.62421 D20 -0.32322 0.00004 0.00000 0.00864 0.00866 -0.31456 D21 -2.90315 -0.00017 0.00000 -0.01549 -0.01552 -2.91866 D22 -0.00134 -0.00003 0.00000 0.00275 0.00275 0.00141 D23 2.09614 -0.00006 0.00000 0.00192 0.00195 2.09809 D24 -2.17222 -0.00005 0.00000 0.00350 0.00351 -2.16872 D25 2.16834 0.00004 0.00000 0.00361 0.00360 2.17194 D26 -2.01736 0.00002 0.00000 0.00278 0.00280 -2.01456 D27 -0.00254 0.00002 0.00000 0.00436 0.00436 0.00181 D28 -2.09944 0.00000 0.00000 0.00467 0.00464 -2.09480 D29 -0.00196 -0.00002 0.00000 0.00384 0.00384 0.00188 D30 2.01286 -0.00002 0.00000 0.00542 0.00540 2.01826 D31 1.12807 -0.00011 0.00000 0.00564 0.00564 1.13371 D32 -1.61950 -0.00029 0.00000 -0.00257 -0.00257 -1.62207 D33 -0.62618 0.00017 0.00000 0.01995 0.01998 -0.60620 D34 2.90943 -0.00001 0.00000 0.01174 0.01177 2.92120 D35 3.07598 0.00002 0.00000 -0.00417 -0.00420 3.07178 D36 0.32841 -0.00016 0.00000 -0.01238 -0.01241 0.31600 D37 -1.12321 0.00027 0.00000 -0.01141 -0.01142 -1.13463 D38 0.61065 -0.00027 0.00000 -0.00894 -0.00894 0.60171 D39 -3.06485 0.00016 0.00000 -0.00770 -0.00770 -3.07256 D40 1.62404 0.00047 0.00000 -0.00313 -0.00313 1.62091 D41 -2.92529 -0.00006 0.00000 -0.00065 -0.00065 -2.92594 D42 -0.31760 0.00037 0.00000 0.00058 0.00058 -0.31702 Item Value Threshold Converged? Maximum Force 0.002465 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.010809 0.001800 NO RMS Displacement 0.004009 0.001200 NO Predicted change in Energy= 1.412448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703294 2.657710 0.122445 2 6 0 1.457345 1.511651 -0.046944 3 6 0 0.900105 0.352740 -0.553323 4 6 0 -0.515459 -0.204883 0.935488 5 6 0 -0.384697 0.787667 1.888234 6 6 0 -0.714231 2.100867 1.610014 7 1 0 1.146510 3.524112 0.576679 8 1 0 2.356825 1.416039 0.537155 9 1 0 0.297358 0.607863 2.701394 10 1 0 -1.535909 2.298145 0.946578 11 1 0 -0.542210 2.860744 2.349248 12 1 0 -0.077365 2.871378 -0.584091 13 1 0 1.493572 -0.540404 -0.614315 14 1 0 0.133878 0.433256 -1.302106 15 1 0 -1.328095 -0.144703 0.235341 16 1 0 -0.191062 -1.203849 1.160095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382293 0.000000 3 C 2.410039 1.382032 0.000000 4 C 3.215717 2.793495 2.128690 0.000000 5 C 2.792633 2.768065 2.793042 1.382020 0.000000 6 C 2.128923 2.794356 3.215907 2.410596 1.382206 7 H 1.073974 2.129676 3.375681 4.098327 3.398957 8 H 2.109004 1.076745 2.107554 3.322059 3.120290 9 H 3.319283 3.117012 3.319876 2.107048 1.076456 10 H 2.412989 3.250419 3.459548 2.703070 2.119800 11 H 2.559522 3.400001 4.098204 3.376018 2.129552 12 H 1.074372 2.119603 2.701839 3.458964 3.247876 13 H 3.375691 2.129356 1.074071 2.559427 3.399179 14 H 2.702180 2.118946 1.074366 2.415716 3.251584 15 H 3.463063 3.252978 2.415432 1.074339 2.119285 16 H 4.097344 3.398254 2.559182 1.074065 2.129276 6 7 8 9 10 6 C 0.000000 7 H 2.560423 0.000000 8 H 3.324365 2.431130 0.000000 9 H 2.107957 3.706749 3.094913 0.000000 10 H 1.074347 2.972406 4.012371 3.049148 0.000000 11 H 1.073998 2.536501 3.711503 2.429887 1.808712 12 H 2.411096 1.808679 3.049670 4.007285 2.190638 13 H 4.098578 4.249613 2.428737 3.707206 4.435257 14 H 3.461308 3.756148 3.047989 4.010639 3.364904 15 H 2.703541 4.438511 4.013184 3.047929 2.552753 16 H 3.375985 4.948039 3.707236 2.428263 3.757415 11 12 13 14 15 11 H 0.000000 12 H 2.969962 0.000000 13 H 4.949234 3.756197 0.000000 14 H 4.436459 2.550413 1.808270 0.000000 15 H 3.757516 3.366383 2.973264 2.198895 0.000000 16 H 4.249506 4.434252 2.535090 2.974581 1.808260 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 -1.062198 1.206829 0.178979 2 6 0 -1.384412 0.001814 -0.416715 3 6 0 -1.066052 -1.203206 0.180433 4 6 0 1.062635 -1.206865 0.178829 5 6 0 1.383651 -0.001989 -0.417158 6 6 0 1.066723 1.203727 0.179747 7 1 0 -1.265008 2.126646 -0.336994 8 1 0 -1.549798 0.000318 -1.480682 9 1 0 1.545113 -0.002546 -1.481436 10 1 0 1.098375 1.274076 1.251321 11 1 0 1.271491 2.123071 -0.336343 12 1 0 -1.092260 1.277518 1.250602 13 1 0 -1.271367 -2.122962 -0.334855 14 1 0 -1.100620 -1.272881 1.251980 15 1 0 1.098267 -1.278676 1.250173 16 1 0 1.263718 -2.126428 -0.338458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375351 3.7879583 2.3952288 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 229.1801644754 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000152 -0.000209 -0.001207 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) = -231.602752995 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 0.001040270 -0.000191307 -0.000334055 2 6 -0.000427439 0.000419271 -0.000470636 3 6 0.000721611 0.000025662 -0.000300466 4 6 -0.000167814 -0.000288535 0.000593361 5 6 -0.000676950 0.000339622 -0.000360041 6 6 0.000010740 -0.000647850 0.000887206 7 1 0.000106021 -0.000044793 -0.000057529 8 1 -0.000070094 0.000314428 -0.000454301 9 1 -0.000477141 0.000007428 0.000269537 10 1 -0.000100283 0.000008895 0.000157592 11 1 -0.000056983 -0.000123612 0.000084726 12 1 0.000175785 0.000124813 -0.000098745 13 1 0.000099155 0.000148560 -0.000020787 14 1 -0.000134811 -0.000138188 0.000065093 15 1 0.000025825 -0.000042067 -0.000118009 16 1 -0.000067892 0.000087674 0.000157054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040270 RMS 0.000343598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001338123 RMS 0.000271538 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 --- -0.08603 0.00449 0.01302 0.01693 0.02187 Eigenvalues --- 0.02586 0.03495 0.04153 0.05281 0.06157 Eigenvalues --- 0.06301 0.06470 0.06571 0.06660 0.07233 Eigenvalues --- 0.07842 0.08143 0.08268 0.08413 0.08650 Eigenvalues --- 0.09649 0.10203 0.14906 0.15117 0.15755 Eigenvalues --- 0.16828 0.19245 0.30837 0.34423 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34443 0.34445 Eigenvalues --- 0.34531 0.34606 0.38456 0.39932 0.40747 Eigenvalues --- 0.44955 0.541031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 D4 1 0.60287 -0.55119 -0.17409 -0.16789 0.12787 R1 R13 A1 D41 D21 1 0.12253 0.12031 0.11994 0.11035 -0.10795 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05607 0.12253 -0.00020 -0.08603 2 R2 -0.58248 -0.55119 0.00017 0.00449 3 R3 0.00552 -0.00425 0.00015 0.01302 4 R4 0.00445 -0.00245 0.00017 0.01693 5 R5 -0.04677 -0.17409 -0.00006 0.02187 6 R6 0.00128 0.02138 0.00011 0.02586 7 R7 0.57947 0.60287 0.00018 0.03495 8 R8 -0.00225 -0.00817 -0.00002 0.04153 9 R9 -0.00125 -0.00625 0.00001 0.05281 10 R10 -0.04719 -0.16789 -0.00020 0.06157 11 R11 -0.00124 -0.00593 -0.00007 0.06301 12 R12 -0.00225 -0.00760 -0.00002 0.06470 13 R13 0.05034 0.12031 -0.00042 0.06571 14 R14 0.00131 0.00959 0.00004 0.06660 15 R15 0.00445 -0.00171 -0.00023 0.07233 16 R16 0.00551 -0.00364 -0.00008 0.07842 17 A1 0.11066 0.11994 -0.00026 0.08143 18 A2 -0.04934 -0.05532 -0.00001 0.08268 19 A3 -0.00485 -0.01983 0.00025 0.08413 20 A4 0.04695 -0.00030 0.00002 0.08650 21 A5 -0.01215 0.05165 0.00008 0.09649 22 A6 -0.02215 -0.01286 0.00030 0.10203 23 A7 0.00189 -0.03386 0.00002 0.14906 24 A8 -0.00354 0.01448 0.00017 0.15117 25 A9 0.00756 0.01109 -0.00030 0.15755 26 A10 -0.12008 -0.08757 -0.00080 0.16828 27 A11 0.04559 0.04596 0.00011 0.19245 28 A12 0.01050 0.01863 0.00090 0.30837 29 A13 -0.04041 0.00685 0.00000 0.34423 30 A14 0.01709 -0.08875 -0.00002 0.34436 31 A15 0.02023 0.02216 -0.00001 0.34436 32 A16 -0.12109 -0.09358 0.00003 0.34441 33 A17 0.01363 -0.08030 -0.00001 0.34441 34 A18 -0.03605 0.00371 0.00009 0.34443 35 A19 0.01537 0.01486 0.00004 0.34445 36 A20 0.04083 0.05214 -0.00010 0.34531 37 A21 0.02022 0.01991 0.00010 0.34606 38 A22 0.00645 -0.01613 0.00024 0.38456 39 A23 0.00642 0.01095 0.00083 0.39932 40 A24 -0.00740 0.00840 0.00007 0.40747 41 A25 0.08720 0.09985 -0.00056 0.44955 42 A26 0.01367 0.07453 -0.00177 0.54103 43 A27 0.04392 -0.00079 0.000001000.00000 44 A28 -0.01316 -0.02803 0.000001000.00000 45 A29 -0.04101 -0.04449 0.000001000.00000 46 A30 -0.02100 -0.01623 0.000001000.00000 47 D1 0.06767 0.04888 0.000001000.00000 48 D2 0.04888 0.07014 0.000001000.00000 49 D3 0.18059 0.10661 0.000001000.00000 50 D4 0.16180 0.12787 0.000001000.00000 51 D5 0.01787 -0.07725 0.000001000.00000 52 D6 -0.00092 -0.05599 0.000001000.00000 53 D7 0.00228 -0.01448 0.000001000.00000 54 D8 -0.00296 -0.02410 0.000001000.00000 55 D9 0.00998 -0.02433 0.000001000.00000 56 D10 -0.00720 -0.00113 0.000001000.00000 57 D11 -0.01245 -0.01075 0.000001000.00000 58 D12 0.00049 -0.01098 0.000001000.00000 59 D13 0.01251 0.00032 0.000001000.00000 60 D14 0.00726 -0.00930 0.000001000.00000 61 D15 0.02020 -0.00953 0.000001000.00000 62 D16 0.04987 0.06395 0.000001000.00000 63 D17 0.16295 0.09514 0.000001000.00000 64 D18 0.00213 -0.08744 0.000001000.00000 65 D19 0.06631 0.04344 0.000001000.00000 66 D20 0.17938 0.07463 0.000001000.00000 67 D21 0.01856 -0.10795 0.000001000.00000 68 D22 -0.00434 -0.00014 0.000001000.00000 69 D23 -0.00556 -0.02464 0.000001000.00000 70 D24 0.01370 -0.02211 0.000001000.00000 71 D25 -0.01868 0.01867 0.000001000.00000 72 D26 -0.01990 -0.00583 0.000001000.00000 73 D27 -0.00064 -0.00329 0.000001000.00000 74 D28 0.00082 0.02194 0.000001000.00000 75 D29 -0.00041 -0.00256 0.000001000.00000 76 D30 0.01885 -0.00003 0.000001000.00000 77 D31 -0.02137 -0.05076 0.000001000.00000 78 D32 -0.03557 -0.06218 0.000001000.00000 79 D33 0.02952 0.09552 0.000001000.00000 80 D34 0.01532 0.08410 0.000001000.00000 81 D35 -0.13193 -0.08715 0.000001000.00000 82 D36 -0.14613 -0.09857 0.000001000.00000 83 D37 -0.08441 -0.04035 0.000001000.00000 84 D38 -0.02057 0.09839 0.000001000.00000 85 D39 -0.18091 -0.08843 0.000001000.00000 86 D40 -0.06728 -0.02839 0.000001000.00000 87 D41 -0.00344 0.11035 0.000001000.00000 88 D42 -0.16378 -0.07648 0.000001000.00000 RFO step: Lambda0=4.877048367D-07 Lambda=-3.41681714D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00508674 RMS(Int)= 0.00001322 Iteration 2 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61216 -0.00060 0.00000 -0.00066 -0.00066 2.61150 R2 4.02308 0.00134 0.00000 0.01238 0.01238 4.03546 R3 2.02952 -0.00002 0.00000 -0.00001 -0.00001 2.02951 R4 2.03027 -0.00004 0.00000 -0.00001 -0.00001 2.03026 R5 2.61166 0.00003 0.00000 0.00070 0.00070 2.61236 R6 2.03475 -0.00033 0.00000 -0.00009 -0.00009 2.03467 R7 4.02264 0.00101 0.00000 0.01188 0.01189 4.03453 R8 2.02970 -0.00007 0.00000 -0.00030 -0.00030 2.02940 R9 2.03026 0.00004 0.00000 0.00006 0.00006 2.03031 R10 2.61164 -0.00002 0.00000 0.00043 0.00043 2.61207 R11 2.03021 0.00006 0.00000 0.00010 0.00010 2.03030 R12 2.02969 -0.00007 0.00000 -0.00035 -0.00035 2.02934 R13 2.61199 -0.00057 0.00000 -0.00101 -0.00101 2.61098 R14 2.03421 -0.00010 0.00000 0.00046 0.00046 2.03467 R15 2.03022 -0.00002 0.00000 0.00008 0.00008 2.03030 R16 2.02956 -0.00004 0.00000 -0.00012 -0.00012 2.02944 A1 1.80492 0.00003 0.00000 -0.00010 -0.00011 1.80481 A2 2.08928 -0.00011 0.00000 -0.00048 -0.00048 2.08880 A3 2.07222 0.00001 0.00000 0.00004 0.00004 2.07227 A4 1.76223 0.00029 0.00000 0.00198 0.00198 1.76421 A5 1.59852 -0.00012 0.00000 -0.00040 -0.00039 1.59812 A6 2.00156 0.00000 0.00000 -0.00032 -0.00033 2.00124 A7 2.11788 0.00044 0.00000 0.00096 0.00095 2.11883 A8 2.05200 -0.00037 0.00000 -0.00069 -0.00070 2.05130 A9 2.05006 -0.00008 0.00000 0.00159 0.00159 2.05164 A10 1.80445 0.00010 0.00000 -0.00042 -0.00042 1.80402 A11 2.08900 -0.00014 0.00000 -0.00049 -0.00050 2.08850 A12 2.07154 0.00011 0.00000 0.00351 0.00350 2.07504 A13 1.76127 0.00026 0.00000 -0.00381 -0.00381 1.75745 A14 1.60362 -0.00035 0.00000 -0.00461 -0.00461 1.59901 A15 2.00073 0.00002 0.00000 0.00158 0.00156 2.00229 A16 1.80401 0.00010 0.00000 -0.00081 -0.00081 1.80320 A17 1.60333 -0.00034 0.00000 -0.00414 -0.00413 1.59920 A18 1.76099 0.00030 0.00000 -0.00344 -0.00344 1.75755 A19 2.07215 0.00013 0.00000 0.00424 0.00423 2.07638 A20 2.08890 -0.00019 0.00000 -0.00160 -0.00161 2.08729 A21 2.00076 0.00003 0.00000 0.00181 0.00179 2.00255 A22 2.11883 0.00038 0.00000 -0.00012 -0.00013 2.11870 A23 2.04964 -0.00009 0.00000 0.00127 0.00127 2.05091 A24 2.05083 -0.00029 0.00000 -0.00074 -0.00074 2.05009 A25 1.80329 0.00014 0.00000 -0.00107 -0.00108 1.80221 A26 1.60053 -0.00020 0.00000 0.00140 0.00140 1.60193 A27 1.76118 0.00028 0.00000 0.00059 0.00059 1.76177 A28 2.07271 0.00001 0.00000 -0.00052 -0.00052 2.07219 A29 2.08917 -0.00014 0.00000 -0.00003 -0.00003 2.08914 A30 2.00162 0.00001 0.00000 0.00013 0.00013 2.00175 D1 1.13264 -0.00041 0.00000 -0.00368 -0.00368 1.12896 D2 -1.62484 -0.00036 0.00000 -0.00942 -0.00941 -1.63425 D3 3.07306 -0.00008 0.00000 -0.00151 -0.00152 3.07154 D4 0.31558 -0.00003 0.00000 -0.00725 -0.00725 0.30833 D5 -0.60211 -0.00029 0.00000 -0.00317 -0.00317 -0.60528 D6 2.92359 -0.00023 0.00000 -0.00890 -0.00890 2.91469 D7 0.00104 0.00000 0.00000 0.00761 0.00761 0.00865 D8 -2.09528 0.00002 0.00000 0.00793 0.00793 -2.08735 D9 2.17126 0.00002 0.00000 0.00740 0.00740 2.17866 D10 -2.17038 -0.00001 0.00000 0.00734 0.00734 -2.16304 D11 2.01649 0.00001 0.00000 0.00766 0.00766 2.02415 D12 -0.00016 0.00001 0.00000 0.00714 0.00714 0.00697 D13 2.09654 -0.00002 0.00000 0.00752 0.00752 2.10407 D14 0.00023 0.00000 0.00000 0.00784 0.00784 0.00807 D15 -2.01642 0.00000 0.00000 0.00732 0.00732 -2.00911 D16 -1.13368 0.00040 0.00000 -0.00258 -0.00257 -1.13626 D17 -3.07245 0.00007 0.00000 0.00270 0.00270 -3.06975 D18 0.60663 0.00007 0.00000 -0.00713 -0.00714 0.59949 D19 1.62421 0.00028 0.00000 0.00267 0.00267 1.62689 D20 -0.31456 -0.00004 0.00000 0.00794 0.00795 -0.30661 D21 -2.91866 -0.00004 0.00000 -0.00189 -0.00189 -2.92055 D22 0.00141 -0.00004 0.00000 0.00521 0.00522 0.00663 D23 2.09809 0.00001 0.00000 0.00828 0.00828 2.10637 D24 -2.16872 0.00000 0.00000 0.00874 0.00874 -2.15997 D25 2.17194 -0.00004 0.00000 0.00291 0.00291 2.17485 D26 -2.01456 0.00001 0.00000 0.00597 0.00597 -2.00860 D27 0.00181 0.00000 0.00000 0.00644 0.00643 0.00825 D28 -2.09480 -0.00007 0.00000 0.00299 0.00299 -2.09181 D29 0.00188 -0.00002 0.00000 0.00605 0.00605 0.00793 D30 2.01826 -0.00003 0.00000 0.00651 0.00652 2.02478 D31 1.13371 -0.00043 0.00000 -0.00058 -0.00058 1.13313 D32 -1.62207 -0.00035 0.00000 -0.00159 -0.00159 -1.62366 D33 -0.60620 -0.00013 0.00000 0.00341 0.00341 -0.60278 D34 2.92120 -0.00005 0.00000 0.00240 0.00240 2.92361 D35 3.07178 -0.00007 0.00000 -0.00619 -0.00619 3.06559 D36 0.31600 0.00001 0.00000 -0.00720 -0.00720 0.30880 D37 -1.13463 0.00043 0.00000 -0.00571 -0.00570 -1.14033 D38 0.60171 0.00028 0.00000 -0.00485 -0.00485 0.59686 D39 -3.07256 0.00004 0.00000 -0.00567 -0.00567 -3.07823 D40 1.62091 0.00039 0.00000 -0.00427 -0.00427 1.61664 D41 -2.92594 0.00024 0.00000 -0.00342 -0.00342 -2.92936 D42 -0.31702 0.00001 0.00000 -0.00424 -0.00424 -0.32126 Item Value Threshold Converged? Maximum Force 0.001338 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.017790 0.001800 NO RMS Displacement 0.005086 0.001200 NO Predicted change in Energy=-1.687376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708495 2.659325 0.123209 2 6 0 1.458909 1.511695 -0.048833 3 6 0 0.898958 0.354428 -0.556994 4 6 0 -0.517244 -0.206621 0.938912 5 6 0 -0.386639 0.787927 1.889925 6 6 0 -0.718626 2.099564 1.609900 7 1 0 1.154583 3.522872 0.580055 8 1 0 2.361204 1.415515 0.530731 9 1 0 0.296057 0.611397 2.703589 10 1 0 -1.538848 2.293698 0.943675 11 1 0 -0.551624 2.860200 2.349414 12 1 0 -0.070126 2.878132 -0.583998 13 1 0 1.490180 -0.540064 -0.617191 14 1 0 0.127599 0.434108 -1.300623 15 1 0 -1.327803 -0.151125 0.235898 16 1 0 -0.185215 -1.202719 1.164223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381946 0.000000 3 C 2.410705 1.382403 0.000000 4 C 3.222026 2.798827 2.134980 0.000000 5 C 2.796915 2.772845 2.797873 1.382248 0.000000 6 C 2.135475 2.799758 3.218308 2.410243 1.381674 7 H 1.073972 2.129071 3.375982 4.102792 3.401624 8 H 2.108218 1.076699 2.108842 3.329174 3.129204 9 H 3.320011 3.120671 3.325797 2.108245 1.076702 10 H 2.420206 3.253175 3.457697 2.700980 2.119038 11 H 2.565977 3.407683 4.102474 3.375810 2.129006 12 H 1.074369 2.119316 2.703504 3.469131 3.254141 13 H 3.375694 2.129254 1.073911 2.561717 3.401711 14 H 2.704871 2.121452 1.074396 2.416997 3.251034 15 H 3.472439 3.257577 2.417173 1.074390 2.122124 16 H 4.098513 3.397453 2.561782 1.073880 2.128352 6 7 8 9 10 6 C 0.000000 7 H 2.568131 0.000000 8 H 3.334349 2.428852 0.000000 9 H 2.107221 3.704477 3.103667 0.000000 10 H 1.074387 2.982893 4.018971 3.048657 0.000000 11 H 1.073936 2.545763 3.725492 2.429222 1.808767 12 H 2.416590 1.808485 3.048481 4.010038 2.198292 13 H 4.099561 4.248937 2.429134 3.712058 4.431876 14 H 3.458466 3.759269 3.050575 4.011674 3.357379 15 H 2.706396 4.447351 4.018713 3.050878 2.553948 16 H 3.374645 4.946465 3.706846 2.427403 3.755782 11 12 13 14 15 11 H 0.000000 12 H 2.972721 0.000000 13 H 4.952929 3.757622 0.000000 14 H 4.435092 2.554585 1.809065 0.000000 15 H 3.759984 3.380884 2.969860 2.195812 0.000000 16 H 4.248087 4.441043 2.533673 2.975318 1.809183 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 -1.071631 1.202606 0.176264 2 6 0 -1.387251 -0.005521 -0.415840 3 6 0 -1.062316 -1.208070 0.183603 4 6 0 1.072642 -1.202295 0.175847 5 6 0 1.385570 0.006036 -0.417973 6 6 0 1.063828 1.207922 0.182838 7 1 0 -1.278740 2.119539 -0.343114 8 1 0 -1.558270 -0.009136 -1.478864 9 1 0 1.545334 0.010275 -1.482747 10 1 0 1.093807 1.273737 1.254788 11 1 0 1.266963 2.129877 -0.329093 12 1 0 -1.104471 1.276917 1.247557 13 1 0 -1.260989 -2.129344 -0.331244 14 1 0 -1.088541 -1.277606 1.255426 15 1 0 1.107253 -1.280163 1.246853 16 1 0 1.272604 -2.118164 -0.348000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5367598 3.7724056 2.3889204 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 229.0013502253 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= 7.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000228 -0.000262 -0.002515 Ang= -0.29 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) = -231.602767577 A.U. after 10 cycles NFock= 10 Conv=0.88D-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 0.000427991 0.000082478 -0.000230924 2 6 -0.000820978 -0.000301988 -0.000722543 3 6 0.000891986 0.000295976 0.000591587 4 6 0.000738718 -0.000015190 0.000786004 5 6 -0.000461720 -0.000081229 -0.001100577 6 6 -0.000006226 -0.000074148 0.000662380 7 1 0.000048814 -0.000036170 0.000003255 8 1 -0.000176307 -0.000015209 -0.000341235 9 1 -0.000656146 -0.000186506 0.000085636 10 1 0.000025067 0.000118396 0.000039584 11 1 0.000114260 0.000019647 -0.000031337 12 1 -0.000086776 0.000052611 0.000132120 13 1 0.000164491 0.000102093 -0.000297376 14 1 0.000158435 0.000107200 0.000026676 15 1 -0.000020548 0.000080956 0.000274228 16 1 -0.000341064 -0.000148918 0.000122519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100577 RMS 0.000378711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857049 RMS 0.000246782 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 --- -0.09005 0.00284 0.01364 0.01801 0.02190 Eigenvalues --- 0.02552 0.03816 0.04150 0.05278 0.06196 Eigenvalues --- 0.06293 0.06472 0.06633 0.06747 0.07276 Eigenvalues --- 0.07845 0.08200 0.08272 0.08585 0.08655 Eigenvalues --- 0.09632 0.10228 0.14920 0.15159 0.15724 Eigenvalues --- 0.16784 0.19240 0.30469 0.34425 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34443 0.34460 Eigenvalues --- 0.34533 0.34610 0.38462 0.39581 0.40759 Eigenvalues --- 0.45131 0.530891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.62366 -0.52378 -0.18160 -0.17201 0.12184 R13 D21 A1 D18 D33 1 0.11938 -0.11638 0.11412 -0.11107 0.10982 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05620 0.12184 0.00035 -0.09005 2 R2 -0.58281 -0.52378 0.00017 0.00284 3 R3 0.00553 -0.00434 -0.00001 0.01364 4 R4 0.00447 -0.00245 0.00001 0.01801 5 R5 -0.04681 -0.18160 -0.00023 0.02190 6 R6 0.00130 0.01945 0.00016 0.02552 7 R7 0.57935 0.62366 -0.00021 0.03816 8 R8 -0.00222 -0.00800 -0.00003 0.04150 9 R9 -0.00123 -0.00850 0.00002 0.05278 10 R10 -0.04716 -0.17201 0.00007 0.06196 11 R11 -0.00123 -0.00878 -0.00004 0.06293 12 R12 -0.00221 -0.00693 0.00002 0.06472 13 R13 0.05035 0.11938 0.00000 0.06633 14 R14 0.00130 0.00709 0.00018 0.06747 15 R15 0.00446 -0.00183 0.00010 0.07276 16 R16 0.00554 -0.00353 0.00000 0.07845 17 A1 0.11052 0.11412 0.00000 0.08200 18 A2 -0.04943 -0.05680 0.00001 0.08272 19 A3 -0.00496 -0.01388 -0.00034 0.08585 20 A4 0.04694 0.00025 -0.00006 0.08655 21 A5 -0.01198 0.04704 0.00016 0.09632 22 A6 -0.02217 -0.01229 -0.00014 0.10228 23 A7 0.00149 -0.02386 0.00006 0.14920 24 A8 -0.00337 0.01352 0.00015 0.15159 25 A9 0.00767 0.00748 -0.00010 0.15724 26 A10 -0.12030 -0.09225 0.00006 0.16784 27 A11 0.04518 0.04885 0.00000 0.19240 28 A12 0.00967 0.01702 0.00075 0.30469 29 A13 -0.04038 0.00676 -0.00005 0.34425 30 A14 0.01783 -0.09570 0.00001 0.34436 31 A15 0.01980 0.02527 0.00000 0.34436 32 A16 -0.12118 -0.09878 0.00001 0.34441 33 A17 0.01420 -0.08740 0.00001 0.34441 34 A18 -0.03601 0.00561 -0.00001 0.34443 35 A19 0.01484 0.01504 -0.00020 0.34460 36 A20 0.04013 0.05293 0.00003 0.34533 37 A21 0.01982 0.02283 -0.00009 0.34610 38 A22 0.00689 -0.00594 0.00001 0.38462 39 A23 0.00620 0.00616 0.00060 0.39581 40 A24 -0.00759 0.00725 0.00020 0.40759 41 A25 0.08708 0.09241 0.00044 0.45131 42 A26 0.01380 0.07233 -0.00190 0.53089 43 A27 0.04397 -0.00310 0.000001000.00000 44 A28 -0.01314 -0.02544 0.000001000.00000 45 A29 -0.04107 -0.04187 0.000001000.00000 46 A30 -0.02109 -0.01535 0.000001000.00000 47 D1 0.06815 0.04858 0.000001000.00000 48 D2 0.04944 0.05513 0.000001000.00000 49 D3 0.18090 0.10215 0.000001000.00000 50 D4 0.16219 0.10870 0.000001000.00000 51 D5 0.01828 -0.07058 0.000001000.00000 52 D6 -0.00044 -0.06402 0.000001000.00000 53 D7 0.00216 -0.00210 0.000001000.00000 54 D8 -0.00318 -0.01254 0.000001000.00000 55 D9 0.00971 -0.01297 0.000001000.00000 56 D10 -0.00747 0.01472 0.000001000.00000 57 D11 -0.01281 0.00428 0.000001000.00000 58 D12 0.00008 0.00385 0.000001000.00000 59 D13 0.01223 0.01648 0.000001000.00000 60 D14 0.00689 0.00604 0.000001000.00000 61 D15 0.01978 0.00561 0.000001000.00000 62 D16 0.04949 0.05236 0.000001000.00000 63 D17 0.16257 0.08550 0.000001000.00000 64 D18 0.00186 -0.11107 0.000001000.00000 65 D19 0.06592 0.04706 0.000001000.00000 66 D20 0.17900 0.08020 0.000001000.00000 67 D21 0.01829 -0.11638 0.000001000.00000 68 D22 -0.00484 0.01046 0.000001000.00000 69 D23 -0.00601 -0.01620 0.000001000.00000 70 D24 0.01309 -0.01161 0.000001000.00000 71 D25 -0.01889 0.03099 0.000001000.00000 72 D26 -0.02005 0.00433 0.000001000.00000 73 D27 -0.00096 0.00892 0.000001000.00000 74 D28 0.00047 0.03640 0.000001000.00000 75 D29 -0.00070 0.00974 0.000001000.00000 76 D30 0.01840 0.01432 0.000001000.00000 77 D31 -0.02119 -0.04855 0.000001000.00000 78 D32 -0.03550 -0.07194 0.000001000.00000 79 D33 0.02977 0.10982 0.000001000.00000 80 D34 0.01546 0.08643 0.000001000.00000 81 D35 -0.13155 -0.08565 0.000001000.00000 82 D36 -0.14586 -0.10904 0.000001000.00000 83 D37 -0.08449 -0.05264 0.000001000.00000 84 D38 -0.02060 0.07984 0.000001000.00000 85 D39 -0.18092 -0.09387 0.000001000.00000 86 D40 -0.06728 -0.02949 0.000001000.00000 87 D41 -0.00340 0.10299 0.000001000.00000 88 D42 -0.16371 -0.07072 0.000001000.00000 RFO step: Lambda0=1.346079561D-06 Lambda=-2.71867666D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00725696 RMS(Int)= 0.00002361 Iteration 2 RMS(Cart)= 0.00003048 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61150 -0.00006 0.00000 -0.00041 -0.00041 2.61109 R2 4.03546 0.00036 0.00000 0.00324 0.00324 4.03870 R3 2.02951 -0.00001 0.00000 -0.00001 -0.00001 2.02951 R4 2.03026 -0.00001 0.00000 -0.00001 -0.00001 2.03025 R5 2.61236 -0.00086 0.00000 -0.00159 -0.00159 2.61077 R6 2.03467 -0.00033 0.00000 -0.00036 -0.00036 2.03431 R7 4.03453 0.00071 0.00000 -0.00036 -0.00036 4.03417 R8 2.02940 0.00002 0.00000 0.00013 0.00013 2.02953 R9 2.03031 -0.00012 0.00000 -0.00049 -0.00049 2.02982 R10 2.61207 -0.00064 0.00000 -0.00024 -0.00024 2.61183 R11 2.03030 -0.00016 0.00000 -0.00066 -0.00066 2.02964 R12 2.02934 0.00006 0.00000 0.00029 0.00029 2.02963 R13 2.61098 -0.00002 0.00000 -0.00075 -0.00075 2.61024 R14 2.03467 -0.00032 0.00000 -0.00065 -0.00065 2.03402 R15 2.03030 -0.00002 0.00000 -0.00004 -0.00004 2.03026 R16 2.02944 0.00001 0.00000 0.00006 0.00006 2.02950 A1 1.80481 -0.00002 0.00000 -0.00026 -0.00028 1.80453 A2 2.08880 -0.00009 0.00000 -0.00195 -0.00195 2.08685 A3 2.07227 0.00013 0.00000 0.00367 0.00367 2.07593 A4 1.76421 0.00017 0.00000 0.00089 0.00090 1.76511 A5 1.59812 -0.00022 0.00000 -0.00365 -0.00364 1.59448 A6 2.00124 0.00000 0.00000 -0.00010 -0.00011 2.00113 A7 2.11883 0.00068 0.00000 0.00356 0.00354 2.12238 A8 2.05130 -0.00024 0.00000 0.00048 0.00047 2.05177 A9 2.05164 -0.00043 0.00000 -0.00185 -0.00185 2.04979 A10 1.80402 0.00000 0.00000 -0.00058 -0.00060 1.80343 A11 2.08850 -0.00001 0.00000 0.00094 0.00094 2.08944 A12 2.07504 -0.00014 0.00000 -0.00251 -0.00251 2.07254 A13 1.75745 0.00037 0.00000 0.00203 0.00204 1.75949 A14 1.59901 -0.00010 0.00000 0.00157 0.00157 1.60058 A15 2.00229 0.00001 0.00000 0.00001 0.00001 2.00230 A16 1.80320 -0.00005 0.00000 0.00033 0.00032 1.80351 A17 1.59920 -0.00009 0.00000 0.00021 0.00021 1.59941 A18 1.75755 0.00043 0.00000 0.00371 0.00372 1.76127 A19 2.07638 -0.00015 0.00000 -0.00172 -0.00172 2.07465 A20 2.08729 0.00000 0.00000 -0.00002 -0.00003 2.08726 A21 2.00255 -0.00001 0.00000 -0.00045 -0.00045 2.00209 A22 2.11870 0.00069 0.00000 0.00333 0.00331 2.12201 A23 2.05091 -0.00045 0.00000 -0.00128 -0.00128 2.04963 A24 2.05009 -0.00020 0.00000 0.00049 0.00049 2.05058 A25 1.80221 -0.00002 0.00000 -0.00148 -0.00149 1.80072 A26 1.60193 -0.00026 0.00000 -0.00167 -0.00167 1.60026 A27 1.76177 0.00018 0.00000 -0.00107 -0.00106 1.76071 A28 2.07219 0.00008 0.00000 0.00057 0.00057 2.07275 A29 2.08914 -0.00002 0.00000 0.00154 0.00154 2.09068 A30 2.00175 -0.00002 0.00000 0.00001 0.00000 2.00176 D1 1.12896 -0.00026 0.00000 -0.00604 -0.00605 1.12291 D2 -1.63425 -0.00019 0.00000 -0.01208 -0.01209 -1.64634 D3 3.07154 -0.00011 0.00000 -0.00604 -0.00605 3.06549 D4 0.30833 -0.00004 0.00000 -0.01208 -0.01209 0.29624 D5 -0.60528 -0.00003 0.00000 -0.00277 -0.00276 -0.60805 D6 2.91469 0.00004 0.00000 -0.00880 -0.00880 2.90589 D7 0.00865 -0.00006 0.00000 0.01047 0.01047 0.01912 D8 -2.08735 -0.00007 0.00000 0.01062 0.01062 -2.07673 D9 2.17866 -0.00002 0.00000 0.01113 0.01113 2.18979 D10 -2.16304 -0.00003 0.00000 0.01235 0.01235 -2.15069 D11 2.02415 -0.00003 0.00000 0.01250 0.01250 2.03665 D12 0.00697 0.00002 0.00000 0.01301 0.01301 0.01998 D13 2.10407 0.00001 0.00000 0.01319 0.01319 2.11725 D14 0.00807 0.00000 0.00000 0.01334 0.01334 0.02140 D15 -2.00911 0.00006 0.00000 0.01385 0.01385 -1.99526 D16 -1.13626 0.00031 0.00000 -0.00408 -0.00407 -1.14033 D17 -3.06975 -0.00014 0.00000 -0.00663 -0.00663 -3.07638 D18 0.59949 0.00015 0.00000 -0.00339 -0.00339 0.59610 D19 1.62689 0.00028 0.00000 0.00244 0.00244 1.62933 D20 -0.30661 -0.00017 0.00000 -0.00012 -0.00012 -0.30672 D21 -2.92055 0.00012 0.00000 0.00313 0.00312 -2.91743 D22 0.00663 -0.00002 0.00000 0.01022 0.01022 0.01685 D23 2.10637 -0.00020 0.00000 0.00854 0.00854 2.11491 D24 -2.15997 -0.00018 0.00000 0.00858 0.00858 -2.15139 D25 2.17485 0.00013 0.00000 0.01187 0.01187 2.18672 D26 -2.00860 -0.00006 0.00000 0.01019 0.01019 -1.99841 D27 0.00825 -0.00004 0.00000 0.01023 0.01023 0.01848 D28 -2.09181 0.00016 0.00000 0.01248 0.01248 -2.07933 D29 0.00793 -0.00003 0.00000 0.01080 0.01080 0.01873 D30 2.02478 -0.00001 0.00000 0.01084 0.01084 2.03562 D31 1.13313 -0.00035 0.00000 -0.00554 -0.00555 1.12758 D32 -1.62366 -0.00040 0.00000 -0.01298 -0.01298 -1.63664 D33 -0.60278 -0.00017 0.00000 -0.00541 -0.00542 -0.60820 D34 2.92361 -0.00022 0.00000 -0.01285 -0.01285 2.91076 D35 3.06559 0.00015 0.00000 -0.00071 -0.00072 3.06487 D36 0.30880 0.00010 0.00000 -0.00815 -0.00815 0.30065 D37 -1.14033 0.00039 0.00000 -0.00382 -0.00382 -1.14415 D38 0.59686 0.00011 0.00000 -0.00650 -0.00650 0.59036 D39 -3.07823 0.00019 0.00000 -0.00217 -0.00217 -3.08039 D40 1.61664 0.00039 0.00000 0.00324 0.00325 1.61989 D41 -2.92936 0.00011 0.00000 0.00056 0.00056 -2.92880 D42 -0.32126 0.00019 0.00000 0.00489 0.00490 -0.31636 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.020703 0.001800 NO RMS Displacement 0.007257 0.001200 NO Predicted change in Energy=-1.299643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712537 2.660760 0.125645 2 6 0 1.457331 1.510347 -0.050441 3 6 0 0.895747 0.355054 -0.559003 4 6 0 -0.512830 -0.209713 0.942421 5 6 0 -0.387596 0.789568 1.889000 6 6 0 -0.722478 2.099551 1.606640 7 1 0 1.163641 3.518472 0.588508 8 1 0 2.363405 1.411100 0.522317 9 1 0 0.289012 0.615138 2.707735 10 1 0 -1.538338 2.291140 0.934382 11 1 0 -0.560858 2.862564 2.344944 12 1 0 -0.065862 2.889088 -0.578781 13 1 0 1.486929 -0.538981 -0.627109 14 1 0 0.121718 0.439256 -1.298973 15 1 0 -1.325498 -0.161459 0.241845 16 1 0 -0.177002 -1.203551 1.172760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381729 0.000000 3 C 2.412175 1.381562 0.000000 4 C 3.226183 2.797483 2.134788 0.000000 5 C 2.796618 2.772130 2.797943 1.382120 0.000000 6 C 2.137188 2.800830 3.217442 2.412020 1.381278 7 H 1.073968 2.127693 3.375761 4.103069 3.397725 8 H 2.108166 1.076509 2.106776 3.328100 3.134028 9 H 3.321315 3.126324 3.332768 2.107050 1.076359 10 H 2.420147 3.248622 3.450130 2.702961 2.119015 11 H 2.566622 3.411663 4.103926 3.377611 2.129605 12 H 1.074362 2.121364 2.710427 3.480862 3.255985 13 H 3.377079 2.129123 1.073979 2.563372 3.407299 14 H 2.704382 2.118945 1.074135 2.418193 3.247351 15 H 3.483103 3.259524 2.417038 1.074041 2.120668 16 H 4.101296 3.395954 2.564964 1.074035 2.128349 6 7 8 9 10 6 C 0.000000 7 H 2.570482 0.000000 8 H 3.342514 2.425868 0.000000 9 H 2.106894 3.699385 3.116523 0.000000 10 H 1.074367 2.987753 4.020929 3.048437 0.000000 11 H 1.073965 2.547387 3.738988 2.429983 1.808778 12 H 2.414660 1.808415 3.049296 4.012227 2.194400 13 H 4.102800 4.247960 2.427386 3.726685 4.427197 14 H 3.451353 3.758957 3.047415 4.014054 3.342624 15 H 2.708960 4.456218 4.019902 3.048008 2.557372 16 H 3.375837 4.943296 3.703126 2.425066 3.758048 11 12 13 14 15 11 H 0.000000 12 H 2.965450 0.000000 13 H 4.959540 3.763662 0.000000 14 H 4.429047 2.560379 1.808908 0.000000 15 H 3.761969 3.400875 2.967717 2.197592 0.000000 16 H 4.249076 4.453082 2.539655 2.982870 1.808757 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 -1.078640 1.199504 0.170723 2 6 0 -1.386846 -0.013822 -0.414104 3 6 0 -1.056026 -1.212503 0.187922 4 6 0 1.078651 -1.199319 0.170562 5 6 0 1.385146 0.013782 -0.416553 6 6 0 1.058447 1.212561 0.186875 7 1 0 -1.287598 2.110807 -0.357739 8 1 0 -1.564188 -0.024175 -1.475855 9 1 0 1.551990 0.022026 -1.479871 10 1 0 1.081612 1.274720 1.259193 11 1 0 1.259378 2.137503 -0.320580 12 1 0 -1.112693 1.284258 1.241195 13 1 0 -1.255920 -2.136876 -0.321008 14 1 0 -1.078904 -1.275829 1.259945 15 1 0 1.118594 -1.282317 1.240645 16 1 0 1.283331 -2.111337 -0.358476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345719 3.7722562 2.3868937 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 228.9810547796 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000228 0.000004 -0.002378 Ang= 0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.602776972 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000557711 -0.000084561 -0.000215271 2 6 0.000176190 0.000512768 -0.000766934 3 6 0.000142098 -0.000100793 0.000223595 4 6 0.000562414 0.000117888 0.000217713 5 6 -0.000731256 -0.000027156 -0.000012245 6 6 -0.000072792 -0.000426799 0.000541410 7 1 0.000024101 0.000059208 -0.000104762 8 1 -0.000211483 0.000111059 0.000090036 9 1 -0.000190999 0.000044864 0.000141077 10 1 -0.000014733 0.000064655 0.000075945 11 1 0.000144625 -0.000124859 0.000012279 12 1 0.000022204 -0.000187586 0.000074585 13 1 0.000097476 0.000142072 -0.000119836 14 1 -0.000131829 -0.000136076 -0.000115685 15 1 -0.000067791 0.000031804 -0.000172525 16 1 -0.000305936 0.000003511 0.000130619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766934 RMS 0.000257670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733017 RMS 0.000168414 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 --- -0.08515 0.00388 0.01385 0.01820 0.02105 Eigenvalues --- 0.02557 0.03546 0.04131 0.05280 0.06201 Eigenvalues --- 0.06297 0.06469 0.06640 0.06790 0.07309 Eigenvalues --- 0.07840 0.08226 0.08272 0.08615 0.08666 Eigenvalues --- 0.09648 0.10246 0.14961 0.15210 0.15710 Eigenvalues --- 0.16919 0.19259 0.30362 0.34423 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34444 0.34472 Eigenvalues --- 0.34534 0.34612 0.38465 0.39521 0.40764 Eigenvalues --- 0.45107 0.525161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61101 -0.53506 -0.17435 -0.16769 0.12111 D4 R13 D21 A1 D41 1 0.12011 0.11902 -0.11771 0.11708 0.11278 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05624 0.12111 -0.00024 -0.08515 2 R2 -0.58339 -0.53506 -0.00002 0.00388 3 R3 0.00551 -0.00407 -0.00007 0.01385 4 R4 0.00444 -0.00254 -0.00012 0.01820 5 R5 -0.04675 -0.17435 0.00008 0.02105 6 R6 0.00130 0.02079 -0.00005 0.02557 7 R7 0.57894 0.61101 0.00006 0.03546 8 R8 -0.00225 -0.00829 0.00000 0.04131 9 R9 -0.00123 -0.00652 0.00008 0.05280 10 R10 -0.04721 -0.16769 -0.00001 0.06201 11 R11 -0.00123 -0.00639 -0.00003 0.06297 12 R12 -0.00225 -0.00767 -0.00002 0.06469 13 R13 0.05022 0.11902 0.00016 0.06640 14 R14 0.00131 0.00918 -0.00010 0.06790 15 R15 0.00444 -0.00159 0.00005 0.07309 16 R16 0.00551 -0.00366 -0.00005 0.07840 17 A1 0.11086 0.11708 -0.00021 0.08226 18 A2 -0.04914 -0.05591 0.00001 0.08272 19 A3 -0.00496 -0.01887 0.00009 0.08615 20 A4 0.04706 -0.00035 0.00003 0.08666 21 A5 -0.01246 0.05486 0.00001 0.09648 22 A6 -0.02196 -0.01295 0.00024 0.10246 23 A7 0.00063 -0.03347 0.00008 0.14961 24 A8 -0.00311 0.01425 -0.00011 0.15210 25 A9 0.00798 0.01310 -0.00023 0.15710 26 A10 -0.12009 -0.08931 -0.00085 0.16919 27 A11 0.04559 0.04771 0.00010 0.19259 28 A12 0.00973 0.01861 0.00046 0.30362 29 A13 -0.04064 0.00615 0.00004 0.34423 30 A14 0.01761 -0.09526 0.00001 0.34436 31 A15 0.01992 0.02387 -0.00003 0.34436 32 A16 -0.12087 -0.09470 0.00001 0.34441 33 A17 0.01383 -0.08742 0.00001 0.34441 34 A18 -0.03622 0.00410 -0.00009 0.34444 35 A19 0.01526 0.01599 0.00024 0.34472 36 A20 0.04035 0.05222 -0.00011 0.34534 37 A21 0.01998 0.02195 0.00009 0.34612 38 A22 0.00728 -0.01464 0.00027 0.38465 39 A23 0.00589 0.01141 -0.00030 0.39521 40 A24 -0.00797 0.00811 -0.00004 0.40764 41 A25 0.08741 0.09730 -0.00040 0.45107 42 A26 0.01343 0.07786 -0.00091 0.52516 43 A27 0.04400 -0.00181 0.000001000.00000 44 A28 -0.01274 -0.02703 0.000001000.00000 45 A29 -0.04107 -0.04468 0.000001000.00000 46 A30 -0.02087 -0.01615 0.000001000.00000 47 D1 0.06780 0.04978 0.000001000.00000 48 D2 0.04954 0.06504 0.000001000.00000 49 D3 0.18074 0.10485 0.000001000.00000 50 D4 0.16248 0.12011 0.000001000.00000 51 D5 0.01789 -0.07933 0.000001000.00000 52 D6 -0.00037 -0.06407 0.000001000.00000 53 D7 0.00209 -0.00875 0.000001000.00000 54 D8 -0.00335 -0.01951 0.000001000.00000 55 D9 0.00954 -0.02040 0.000001000.00000 56 D10 -0.00802 0.00616 0.000001000.00000 57 D11 -0.01345 -0.00460 0.000001000.00000 58 D12 -0.00057 -0.00549 0.000001000.00000 59 D13 0.01173 0.00692 0.000001000.00000 60 D14 0.00630 -0.00384 0.000001000.00000 61 D15 0.01918 -0.00473 0.000001000.00000 62 D16 0.04976 0.05747 0.000001000.00000 63 D17 0.16308 0.08997 0.000001000.00000 64 D18 0.00236 -0.10272 0.000001000.00000 65 D19 0.06575 0.04248 0.000001000.00000 66 D20 0.17907 0.07498 0.000001000.00000 67 D21 0.01835 -0.11771 0.000001000.00000 68 D22 -0.00578 0.00333 0.000001000.00000 69 D23 -0.00654 -0.02166 0.000001000.00000 70 D24 0.01262 -0.01851 0.000001000.00000 71 D25 -0.01977 0.02328 0.000001000.00000 72 D26 -0.02053 -0.00170 0.000001000.00000 73 D27 -0.00137 0.00145 0.000001000.00000 74 D28 -0.00042 0.02701 0.000001000.00000 75 D29 -0.00117 0.00202 0.000001000.00000 76 D30 0.01798 0.00517 0.000001000.00000 77 D31 -0.02128 -0.04846 0.000001000.00000 78 D32 -0.03500 -0.06494 0.000001000.00000 79 D33 0.02953 0.10686 0.000001000.00000 80 D34 0.01581 0.09039 0.000001000.00000 81 D35 -0.13179 -0.08495 0.000001000.00000 82 D36 -0.14550 -0.10142 0.000001000.00000 83 D37 -0.08355 -0.04582 0.000001000.00000 84 D38 -0.01978 0.09562 0.000001000.00000 85 D39 -0.18040 -0.09093 0.000001000.00000 86 D40 -0.06696 -0.02866 0.000001000.00000 87 D41 -0.00319 0.11278 0.000001000.00000 88 D42 -0.16382 -0.07377 0.000001000.00000 RFO step: Lambda0=6.942491170D-07 Lambda=-1.17228848D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158304 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 -0.00039 0.00000 -0.00005 -0.00005 2.61104 R2 4.03870 0.00073 0.00000 -0.00122 -0.00122 4.03748 R3 2.02951 0.00001 0.00000 0.00004 0.00004 2.02954 R4 2.03025 -0.00010 0.00000 -0.00027 -0.00027 2.02998 R5 2.61077 0.00010 0.00000 0.00041 0.00041 2.61118 R6 2.03431 -0.00014 0.00000 0.00037 0.00037 2.03468 R7 4.03417 0.00045 0.00000 0.00135 0.00135 4.03552 R8 2.02953 -0.00006 0.00000 -0.00014 -0.00014 2.02938 R9 2.02982 0.00016 0.00000 0.00046 0.00046 2.03028 R10 2.61183 -0.00010 0.00000 -0.00009 -0.00009 2.61174 R11 2.02964 0.00017 0.00000 0.00047 0.00047 2.03012 R12 2.02963 -0.00007 0.00000 -0.00020 -0.00020 2.02944 R13 2.61024 -0.00041 0.00000 -0.00017 -0.00017 2.61007 R14 2.03402 -0.00002 0.00000 0.00040 0.00040 2.03442 R15 2.03026 -0.00002 0.00000 -0.00006 -0.00006 2.03020 R16 2.02950 -0.00006 0.00000 -0.00014 -0.00014 2.02936 A1 1.80453 0.00007 0.00000 0.00189 0.00189 1.80642 A2 2.08685 -0.00005 0.00000 -0.00036 -0.00036 2.08648 A3 2.07593 -0.00002 0.00000 -0.00064 -0.00064 2.07529 A4 1.76511 0.00014 0.00000 0.00058 0.00058 1.76569 A5 1.59448 -0.00017 0.00000 -0.00039 -0.00039 1.59409 A6 2.00113 0.00004 0.00000 -0.00012 -0.00012 2.00102 A7 2.12238 0.00005 0.00000 -0.00164 -0.00164 2.12073 A8 2.05177 -0.00020 0.00000 -0.00063 -0.00064 2.05114 A9 2.04979 0.00009 0.00000 0.00093 0.00092 2.05071 A10 1.80343 0.00010 0.00000 0.00120 0.00120 1.80463 A11 2.08944 -0.00007 0.00000 -0.00014 -0.00014 2.08930 A12 2.07254 0.00004 0.00000 0.00029 0.00029 2.07283 A13 1.75949 0.00019 0.00000 0.00010 0.00010 1.75959 A14 1.60058 -0.00018 0.00000 -0.00092 -0.00092 1.59966 A15 2.00230 -0.00002 0.00000 -0.00040 -0.00040 2.00190 A16 1.80351 0.00020 0.00000 0.00167 0.00167 1.80518 A17 1.59941 -0.00028 0.00000 -0.00161 -0.00161 1.59779 A18 1.76127 0.00027 0.00000 0.00084 0.00084 1.76211 A19 2.07465 0.00007 0.00000 0.00051 0.00051 2.07517 A20 2.08726 -0.00016 0.00000 -0.00067 -0.00067 2.08659 A21 2.00209 0.00000 0.00000 -0.00035 -0.00035 2.00175 A22 2.12201 0.00001 0.00000 -0.00142 -0.00142 2.12058 A23 2.04963 0.00004 0.00000 0.00081 0.00081 2.05044 A24 2.05058 -0.00008 0.00000 0.00009 0.00009 2.05066 A25 1.80072 0.00019 0.00000 0.00204 0.00204 1.80276 A26 1.60026 -0.00023 0.00000 -0.00002 -0.00002 1.60024 A27 1.76071 0.00009 0.00000 0.00003 0.00003 1.76074 A28 2.07275 0.00000 0.00000 -0.00033 -0.00033 2.07243 A29 2.09068 -0.00008 0.00000 -0.00064 -0.00064 2.09004 A30 2.00176 0.00005 0.00000 -0.00012 -0.00012 2.00164 D1 1.12291 -0.00026 0.00000 -0.00169 -0.00169 1.12122 D2 -1.64634 -0.00010 0.00000 0.00218 0.00218 -1.64416 D3 3.06549 -0.00005 0.00000 0.00020 0.00020 3.06569 D4 0.29624 0.00010 0.00000 0.00406 0.00406 0.30030 D5 -0.60805 -0.00008 0.00000 -0.00214 -0.00214 -0.61019 D6 2.90589 0.00007 0.00000 0.00173 0.00172 2.90761 D7 0.01912 -0.00005 0.00000 -0.00129 -0.00129 0.01783 D8 -2.07673 -0.00001 0.00000 -0.00129 -0.00129 -2.07802 D9 2.18979 -0.00002 0.00000 -0.00117 -0.00117 2.18862 D10 -2.15069 -0.00009 0.00000 -0.00190 -0.00190 -2.15259 D11 2.03665 -0.00005 0.00000 -0.00190 -0.00190 2.03475 D12 0.01998 -0.00006 0.00000 -0.00178 -0.00178 0.01820 D13 2.11725 -0.00011 0.00000 -0.00176 -0.00176 2.11549 D14 0.02140 -0.00007 0.00000 -0.00176 -0.00176 0.01964 D15 -1.99526 -0.00008 0.00000 -0.00164 -0.00164 -1.99690 D16 -1.14033 0.00029 0.00000 0.00307 0.00307 -1.13725 D17 -3.07638 0.00002 0.00000 0.00217 0.00217 -3.07420 D18 0.59610 0.00015 0.00000 0.00279 0.00279 0.59889 D19 1.62933 0.00007 0.00000 -0.00110 -0.00111 1.62822 D20 -0.30672 -0.00019 0.00000 -0.00200 -0.00201 -0.30873 D21 -2.91743 -0.00007 0.00000 -0.00138 -0.00139 -2.91882 D22 0.01685 -0.00007 0.00000 -0.00084 -0.00083 0.01602 D23 2.11491 -0.00004 0.00000 -0.00049 -0.00049 2.11442 D24 -2.15139 -0.00008 0.00000 -0.00111 -0.00111 -2.15250 D25 2.18672 -0.00003 0.00000 -0.00047 -0.00047 2.18625 D26 -1.99841 -0.00001 0.00000 -0.00012 -0.00012 -1.99853 D27 0.01848 -0.00004 0.00000 -0.00074 -0.00074 0.01773 D28 -2.07933 -0.00007 0.00000 -0.00108 -0.00108 -2.08040 D29 0.01873 -0.00005 0.00000 -0.00073 -0.00073 0.01800 D30 2.03562 -0.00008 0.00000 -0.00135 -0.00135 2.03427 D31 1.12758 -0.00031 0.00000 -0.00257 -0.00257 1.12501 D32 -1.63664 -0.00019 0.00000 -0.00106 -0.00105 -1.63770 D33 -0.60820 -0.00011 0.00000 -0.00182 -0.00182 -0.61002 D34 2.91076 0.00000 0.00000 -0.00030 -0.00030 2.91045 D35 3.06487 0.00009 0.00000 -0.00068 -0.00068 3.06419 D36 0.30065 0.00020 0.00000 0.00084 0.00084 0.30148 D37 -1.14415 0.00036 0.00000 0.00342 0.00342 -1.14073 D38 0.59036 0.00020 0.00000 0.00450 0.00450 0.59486 D39 -3.08039 0.00014 0.00000 0.00224 0.00224 -3.07815 D40 1.61989 0.00027 0.00000 0.00205 0.00205 1.62193 D41 -2.92880 0.00011 0.00000 0.00313 0.00313 -2.92566 D42 -0.31636 0.00005 0.00000 0.00087 0.00087 -0.31549 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.005558 0.001800 NO RMS Displacement 0.001583 0.001200 NO Predicted change in Energy=-5.513075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712111 2.660077 0.125386 2 6 0 1.458906 1.511218 -0.052146 3 6 0 0.896456 0.355440 -0.559236 4 6 0 -0.513050 -0.209044 0.942438 5 6 0 -0.388958 0.788905 1.890505 6 6 0 -0.721484 2.099128 1.606921 7 1 0 1.162909 3.518772 0.586770 8 1 0 2.364738 1.413025 0.521547 9 1 0 0.286070 0.613810 2.710676 10 1 0 -1.537778 2.291189 0.935374 11 1 0 -0.559131 2.861883 2.345219 12 1 0 -0.066911 2.886950 -0.578604 13 1 0 1.487463 -0.538630 -0.627198 14 1 0 0.121843 0.438889 -1.299034 15 1 0 -1.324654 -0.160067 0.240296 16 1 0 -0.178670 -1.203212 1.172976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381701 0.000000 3 C 2.411233 1.381779 0.000000 4 C 3.224972 2.799484 2.135503 0.000000 5 C 2.798086 2.776730 2.800252 1.382075 0.000000 6 C 2.136541 2.802185 3.217206 2.410942 1.381187 7 H 1.073988 2.127463 3.375055 4.102675 3.400028 8 H 2.107904 1.076706 2.107707 3.330153 3.137900 9 H 3.324521 3.132741 3.336412 2.107687 1.076569 10 H 2.419537 3.250180 3.450577 2.702088 2.118707 11 H 2.566017 3.412349 4.103273 3.376464 2.129076 12 H 1.074219 2.120829 2.708689 3.478187 3.256072 13 H 3.376282 2.129173 1.073903 2.564066 3.409125 14 H 2.703898 2.119518 1.074379 2.418078 3.249090 15 H 3.480636 3.259896 2.416263 1.074292 2.121146 16 H 4.100724 3.398634 2.566291 1.073932 2.127815 6 7 8 9 10 6 C 0.000000 7 H 2.570415 0.000000 8 H 3.342685 2.425451 0.000000 9 H 2.107038 3.703866 3.122802 0.000000 10 H 1.074336 2.987004 4.021449 3.048232 0.000000 11 H 1.073889 2.547365 3.738178 2.429353 1.808619 12 H 2.413638 1.808245 3.048885 4.013866 2.193288 13 H 4.102256 4.247536 2.428618 3.729995 4.427368 14 H 3.451401 3.758424 3.048612 4.016882 3.343343 15 H 2.708402 4.454421 4.020614 3.048949 2.556797 16 H 3.374671 4.943744 3.706479 2.425298 3.756923 11 12 13 14 15 11 H 0.000000 12 H 2.965072 0.000000 13 H 4.958558 3.762052 0.000000 14 H 4.428906 2.558838 1.808818 0.000000 15 H 3.761504 3.396591 2.967130 2.195595 0.000000 16 H 4.247812 4.450837 2.541318 2.982891 1.808680 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 -1.076841 1.200067 0.171206 2 6 0 -1.389103 -0.011859 -0.414307 3 6 0 -1.058125 -1.211040 0.187135 4 6 0 1.077287 -1.199971 0.170860 5 6 0 1.387522 0.012151 -0.416206 6 6 0 1.059618 1.210855 0.186508 7 1 0 -1.285675 2.112282 -0.355769 8 1 0 -1.565668 -0.020463 -1.476402 9 1 0 1.556865 0.020352 -1.479342 10 1 0 1.083253 1.273432 1.258760 11 1 0 1.261351 2.135363 -0.321260 12 1 0 -1.109946 1.283405 1.241676 13 1 0 -1.258769 -2.135034 -0.322026 14 1 0 -1.080631 -1.275204 1.259360 15 1 0 1.114876 -1.283110 1.241270 16 1 0 1.282200 -2.112244 -0.357437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5376182 3.7675279 2.3857454 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 228.9549769249 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= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000097 0.000090 0.000606 Ang= -0.07 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) = -231.602783529 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 0.000502011 0.000273485 -0.000167607 2 6 -0.000304026 -0.000020904 -0.000176341 3 6 0.000293699 -0.000063010 0.000111785 4 6 0.000352795 -0.000126462 0.000250333 5 6 -0.000169401 -0.000080710 -0.000402798 6 6 -0.000128214 0.000000965 0.000574385 7 1 -0.000036817 0.000076713 -0.000060706 8 1 -0.000250959 0.000033356 -0.000150912 9 1 -0.000279758 0.000000613 -0.000017755 10 1 0.000012583 0.000099657 0.000017041 11 1 0.000084373 -0.000034168 0.000058170 12 1 -0.000036588 -0.000113598 -0.000012487 13 1 0.000126922 0.000066641 -0.000121781 14 1 0.000024679 -0.000081437 0.000028591 15 1 0.000058699 0.000081471 0.000005980 16 1 -0.000249999 -0.000112614 0.000064106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574385 RMS 0.000186760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487933 RMS 0.000130545 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 --- -0.08148 -0.00083 0.01268 0.01803 0.02020 Eigenvalues --- 0.02863 0.03655 0.04136 0.05236 0.06205 Eigenvalues --- 0.06307 0.06448 0.06672 0.06794 0.07322 Eigenvalues --- 0.07858 0.08117 0.08280 0.08623 0.08681 Eigenvalues --- 0.09686 0.10185 0.14931 0.15183 0.15820 Eigenvalues --- 0.16895 0.19248 0.29803 0.34423 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34443 0.34512 Eigenvalues --- 0.34561 0.34615 0.38314 0.39369 0.40784 Eigenvalues --- 0.45399 0.511921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 D33 1 0.62094 -0.52294 -0.17579 -0.16718 0.12396 R1 R13 D18 D3 D21 1 0.12392 0.12355 -0.11884 0.10942 -0.10877 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05623 0.12392 -0.00009 -0.08148 2 R2 -0.58328 -0.52294 -0.00022 -0.00083 3 R3 0.00551 -0.00361 0.00011 0.01268 4 R4 0.00446 -0.00084 -0.00011 0.01803 5 R5 -0.04675 -0.17579 0.00003 0.02020 6 R6 0.00128 0.01384 0.00000 0.02863 7 R7 0.57897 0.62094 -0.00005 0.03655 8 R8 -0.00223 -0.00728 -0.00001 0.04136 9 R9 -0.00125 -0.00939 0.00005 0.05236 10 R10 -0.04720 -0.16718 0.00006 0.06205 11 R11 -0.00124 -0.00914 0.00003 0.06307 12 R12 -0.00224 -0.00603 0.00004 0.06448 13 R13 0.05025 0.12355 0.00003 0.06672 14 R14 0.00130 0.00469 -0.00003 0.06794 15 R15 0.00445 -0.00115 0.00000 0.07322 16 R16 0.00552 -0.00224 0.00001 0.07858 17 A1 0.11073 0.10378 -0.00009 0.08117 18 A2 -0.04934 -0.05228 0.00000 0.08280 19 A3 -0.00502 -0.01944 0.00004 0.08623 20 A4 0.04702 0.00033 0.00001 0.08681 21 A5 -0.01230 0.06154 -0.00005 0.09686 22 A6 -0.02202 -0.01303 0.00007 0.10185 23 A7 0.00081 -0.01212 0.00004 0.14931 24 A8 -0.00306 0.01006 -0.00003 0.15183 25 A9 0.00789 0.00468 0.00002 0.15820 26 A10 -0.12019 -0.09844 0.00014 0.16895 27 A11 0.04566 0.04778 0.00004 0.19248 28 A12 0.00974 0.02018 0.00058 0.29803 29 A13 -0.04060 0.01022 0.00000 0.34423 30 A14 0.01768 -0.09487 0.00001 0.34436 31 A15 0.01993 0.02498 0.00000 0.34436 32 A16 -0.12102 -0.10606 0.00000 0.34441 33 A17 0.01396 -0.08604 0.00000 0.34441 34 A18 -0.03625 0.00664 -0.00001 0.34443 35 A19 0.01519 0.01649 -0.00002 0.34512 36 A20 0.04059 0.05493 -0.00003 0.34561 37 A21 0.02000 0.02295 0.00000 0.34615 38 A22 0.00727 0.00319 0.00033 0.38314 39 A23 0.00590 0.00348 0.00061 0.39369 40 A24 -0.00791 0.00183 0.00010 0.40784 41 A25 0.08731 0.08827 0.00020 0.45399 42 A26 0.01349 0.07690 -0.00071 0.51192 43 A27 0.04403 0.00328 0.000001000.00000 44 A28 -0.01287 -0.02649 0.000001000.00000 45 A29 -0.04119 -0.04291 0.000001000.00000 46 A30 -0.02094 -0.01623 0.000001000.00000 47 D1 0.06802 0.06115 0.000001000.00000 48 D2 0.04955 0.05218 0.000001000.00000 49 D3 0.18074 0.10942 0.000001000.00000 50 D4 0.16227 0.10045 0.000001000.00000 51 D5 0.01808 -0.06768 0.000001000.00000 52 D6 -0.00039 -0.07665 0.000001000.00000 53 D7 0.00215 -0.00883 0.000001000.00000 54 D8 -0.00327 -0.01863 0.000001000.00000 55 D9 0.00966 -0.01986 0.000001000.00000 56 D10 -0.00801 0.00693 0.000001000.00000 57 D11 -0.01344 -0.00286 0.000001000.00000 58 D12 -0.00051 -0.00409 0.000001000.00000 59 D13 0.01178 0.00613 0.000001000.00000 60 D14 0.00636 -0.00367 0.000001000.00000 61 D15 0.01929 -0.00490 0.000001000.00000 62 D16 0.04958 0.04587 0.000001000.00000 63 D17 0.16290 0.07965 0.000001000.00000 64 D18 0.00216 -0.11884 0.000001000.00000 65 D19 0.06579 0.05595 0.000001000.00000 66 D20 0.17912 0.08973 0.000001000.00000 67 D21 0.01838 -0.10877 0.000001000.00000 68 D22 -0.00573 0.00032 0.000001000.00000 69 D23 -0.00644 -0.02569 0.000001000.00000 70 D24 0.01281 -0.02091 0.000001000.00000 71 D25 -0.01985 0.01841 0.000001000.00000 72 D26 -0.02056 -0.00761 0.000001000.00000 73 D27 -0.00130 -0.00282 0.000001000.00000 74 D28 -0.00042 0.02389 0.000001000.00000 75 D29 -0.00114 -0.00213 0.000001000.00000 76 D30 0.01812 0.00266 0.000001000.00000 77 D31 -0.02114 -0.03646 0.000001000.00000 78 D32 -0.03495 -0.06197 0.000001000.00000 79 D33 0.02969 0.12396 0.000001000.00000 80 D34 0.01587 0.09844 0.000001000.00000 81 D35 -0.13165 -0.07635 0.000001000.00000 82 D36 -0.14547 -0.10187 0.000001000.00000 83 D37 -0.08379 -0.05728 0.000001000.00000 84 D38 -0.02006 0.07781 0.000001000.00000 85 D39 -0.18052 -0.10314 0.000001000.00000 86 D40 -0.06711 -0.03142 0.000001000.00000 87 D41 -0.00338 0.10367 0.000001000.00000 88 D42 -0.16384 -0.07728 0.000001000.00000 RFO step: Lambda0=1.095317476D-07 Lambda=-8.83279379D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09137526 RMS(Int)= 0.00367454 Iteration 2 RMS(Cart)= 0.00452812 RMS(Int)= 0.00103954 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00103953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61104 0.00001 0.00000 0.01451 0.01418 2.62521 R2 4.03748 0.00040 0.00000 -0.09268 -0.09284 3.94464 R3 2.02954 0.00002 0.00000 0.00098 0.00098 2.03052 R4 2.02998 0.00001 0.00000 0.00315 0.00315 2.03313 R5 2.61118 -0.00008 0.00000 0.00898 0.00955 2.62073 R6 2.03468 -0.00029 0.00000 -0.00484 -0.00484 2.02984 R7 4.03552 0.00024 0.00000 -0.09084 -0.09058 3.94493 R8 2.02938 0.00002 0.00000 0.00362 0.00362 2.03301 R9 2.03028 -0.00004 0.00000 -0.00272 -0.00272 2.02757 R10 2.61174 -0.00005 0.00000 0.00785 0.00732 2.61907 R11 2.03012 -0.00004 0.00000 -0.00151 -0.00151 2.02860 R12 2.02944 0.00004 0.00000 0.00446 0.00446 2.03390 R13 2.61007 0.00005 0.00000 0.02249 0.02263 2.63270 R14 2.03442 -0.00019 0.00000 -0.00380 -0.00380 2.03063 R15 2.03020 0.00000 0.00000 0.00011 0.00011 2.03031 R16 2.02936 0.00003 0.00000 0.00353 0.00353 2.03289 A1 1.80642 -0.00012 0.00000 -0.00033 -0.00422 1.80220 A2 2.08648 0.00002 0.00000 0.02074 0.02162 2.10811 A3 2.07529 0.00000 0.00000 -0.03453 -0.03483 2.04046 A4 1.76569 0.00012 0.00000 0.00145 0.00292 1.76862 A5 1.59409 -0.00004 0.00000 0.04241 0.04395 1.63804 A6 2.00102 0.00000 0.00000 -0.00938 -0.01016 1.99086 A7 2.12073 0.00049 0.00000 0.00134 -0.00063 2.12011 A8 2.05114 -0.00024 0.00000 -0.00821 -0.00839 2.04275 A9 2.05071 -0.00023 0.00000 -0.01168 -0.01134 2.03938 A10 1.80463 -0.00003 0.00000 0.01401 0.01189 1.81652 A11 2.08930 -0.00002 0.00000 -0.01141 -0.01183 2.07748 A12 2.07283 -0.00001 0.00000 0.00074 0.00078 2.07361 A13 1.75959 0.00018 0.00000 0.01687 0.01856 1.77815 A14 1.59966 -0.00007 0.00000 0.02232 0.02216 1.62182 A15 2.00190 -0.00002 0.00000 -0.01642 -0.01710 1.98480 A16 1.80518 -0.00002 0.00000 0.00704 0.00362 1.80880 A17 1.59779 -0.00013 0.00000 0.02694 0.02797 1.62577 A18 1.76211 0.00025 0.00000 0.00820 0.00962 1.77172 A19 2.07517 0.00001 0.00000 -0.00566 -0.00611 2.06906 A20 2.08659 -0.00004 0.00000 0.00090 0.00169 2.08827 A21 2.00175 -0.00002 0.00000 -0.01710 -0.01772 1.98402 A22 2.12058 0.00044 0.00000 0.01621 0.01391 2.13449 A23 2.05044 -0.00022 0.00000 -0.01157 -0.01078 2.03965 A24 2.05066 -0.00020 0.00000 -0.00848 -0.00738 2.04328 A25 1.80276 -0.00002 0.00000 0.02063 0.01708 1.81984 A26 1.60024 -0.00014 0.00000 0.00911 0.00958 1.60982 A27 1.76074 0.00013 0.00000 0.02291 0.02514 1.78588 A28 2.07243 0.00002 0.00000 0.00170 0.00190 2.07433 A29 2.09004 -0.00001 0.00000 -0.01718 -0.01747 2.07257 A30 2.00164 0.00000 0.00000 -0.01137 -0.01209 1.98955 D1 1.12122 -0.00010 0.00000 0.05871 0.05812 1.17935 D2 -1.64416 -0.00009 0.00000 0.11655 0.11668 -1.52749 D3 3.06569 -0.00003 0.00000 0.07024 0.06930 3.13499 D4 0.30030 -0.00001 0.00000 0.12808 0.12785 0.42816 D5 -0.61019 0.00002 0.00000 0.01994 0.02043 -0.58975 D6 2.90761 0.00003 0.00000 0.07778 0.07899 2.98660 D7 0.01783 -0.00005 0.00000 -0.15152 -0.15106 -0.13323 D8 -2.07802 -0.00003 0.00000 -0.15946 -0.15908 -2.23711 D9 2.18862 -0.00002 0.00000 -0.15272 -0.15236 2.03625 D10 -2.15259 -0.00008 0.00000 -0.17492 -0.17451 -2.32710 D11 2.03475 -0.00006 0.00000 -0.18286 -0.18254 1.85221 D12 0.01820 -0.00005 0.00000 -0.17612 -0.17582 -0.15762 D13 2.11549 -0.00009 0.00000 -0.17520 -0.17510 1.94039 D14 0.01964 -0.00006 0.00000 -0.18314 -0.18313 -0.16349 D15 -1.99690 -0.00005 0.00000 -0.17640 -0.17641 -2.17331 D16 -1.13725 0.00012 0.00000 0.07028 0.07188 -1.06538 D17 -3.07420 -0.00008 0.00000 0.04484 0.04614 -3.02806 D18 0.59889 0.00001 0.00000 0.10540 0.10577 0.70466 D19 1.62822 0.00010 0.00000 0.01316 0.01403 1.64225 D20 -0.30873 -0.00010 0.00000 -0.01228 -0.01171 -0.32044 D21 -2.91882 0.00000 0.00000 0.04829 0.04792 -2.87090 D22 0.01602 -0.00006 0.00000 -0.12139 -0.12077 -0.10476 D23 2.11442 -0.00009 0.00000 -0.11822 -0.11801 1.99641 D24 -2.15250 -0.00010 0.00000 -0.12863 -0.12822 -2.28072 D25 2.18625 -0.00001 0.00000 -0.12136 -0.12096 2.06528 D26 -1.99853 -0.00004 0.00000 -0.11819 -0.11820 -2.11673 D27 0.01773 -0.00006 0.00000 -0.12859 -0.12841 -0.11068 D28 -2.08040 -0.00002 0.00000 -0.13109 -0.13065 -2.21105 D29 0.01800 -0.00005 0.00000 -0.12792 -0.12788 -0.10988 D30 2.03427 -0.00007 0.00000 -0.13832 -0.13810 1.89617 D31 1.12501 -0.00017 0.00000 0.02201 0.02122 1.14623 D32 -1.63770 -0.00017 0.00000 0.03544 0.03547 -1.60222 D33 -0.61002 0.00000 0.00000 -0.01237 -0.01218 -0.62220 D34 2.91045 -0.00001 0.00000 0.00105 0.00208 2.91253 D35 3.06419 0.00011 0.00000 0.03757 0.03659 3.10078 D36 0.30148 0.00010 0.00000 0.05099 0.05084 0.35232 D37 -1.14073 0.00022 0.00000 0.10751 0.10900 -1.03173 D38 0.59486 0.00004 0.00000 0.13117 0.13136 0.72622 D39 -3.07815 0.00007 0.00000 0.07260 0.07422 -3.00393 D40 1.62193 0.00023 0.00000 0.09344 0.09403 1.71596 D41 -2.92566 0.00005 0.00000 0.11711 0.11639 -2.80928 D42 -0.31549 0.00008 0.00000 0.05853 0.05925 -0.25624 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.294222 0.001800 NO RMS Displacement 0.091203 0.001200 NO Predicted change in Energy=-3.631619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644299 2.652903 0.100154 2 6 0 1.445030 1.526787 -0.043296 3 6 0 0.931489 0.328733 -0.516837 4 6 0 -0.531022 -0.184877 0.881450 5 6 0 -0.387697 0.774332 1.871518 6 6 0 -0.654797 2.122877 1.645702 7 1 0 1.052435 3.573954 0.473857 8 1 0 2.320784 1.468195 0.575908 9 1 0 0.270375 0.535991 2.686880 10 1 0 -1.519663 2.390250 1.067050 11 1 0 -0.403435 2.835426 2.411433 12 1 0 -0.146517 2.782714 -0.617681 13 1 0 1.558203 -0.545684 -0.513185 14 1 0 0.227579 0.351883 -1.326269 15 1 0 -1.330479 -0.075834 0.173382 16 1 0 -0.276725 -1.209318 1.091825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389203 0.000000 3 C 2.421760 1.386831 0.000000 4 C 3.169353 2.773036 2.087568 0.000000 5 C 2.780606 2.755284 2.764607 1.385951 0.000000 6 C 2.087414 2.759948 3.226737 2.434159 1.393165 7 H 1.074507 2.147666 3.395227 4.099058 3.444607 8 H 2.107243 1.074146 2.102999 3.310408 3.081545 9 H 3.363374 3.132946 3.277778 2.102728 1.074561 10 H 2.384661 3.281439 3.573052 2.764623 2.130659 11 H 2.544224 3.339918 4.079252 3.388120 2.130695 12 H 1.075884 2.107200 2.682217 3.346914 3.207472 13 H 3.382656 2.128083 1.075820 2.537725 3.348996 14 H 2.739166 2.123348 1.072942 2.395330 3.283727 15 H 3.369142 3.212288 2.399287 1.073491 2.120209 16 H 4.092487 3.426253 2.532426 1.076292 2.134269 6 7 8 9 10 6 C 0.000000 7 H 2.528534 0.000000 8 H 3.229110 2.460354 0.000000 9 H 2.111446 3.839050 3.086970 0.000000 10 H 1.074393 2.892874 3.980005 3.044070 0.000000 11 H 1.075757 2.533611 3.558067 2.411906 1.803195 12 H 2.411770 1.804162 3.039767 4.017671 2.208592 13 H 4.084040 4.266318 2.413164 3.615098 4.537633 14 H 3.570380 3.781876 3.040713 4.017597 3.596633 15 H 2.731045 4.369156 3.984693 3.042160 2.629830 16 H 3.399007 5.002824 3.765940 2.426854 3.808202 11 12 13 14 15 11 H 0.000000 12 H 3.040447 0.000000 13 H 4.881938 3.741019 0.000000 14 H 4.531730 2.559489 1.799248 0.000000 15 H 3.787310 3.193563 3.006097 2.204414 0.000000 16 H 4.256451 4.344616 2.526545 2.922131 1.799645 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 -0.937172 1.279077 0.229584 2 6 0 -1.367118 0.128093 -0.418696 3 6 0 -1.148931 -1.130931 0.120331 4 6 0 0.930133 -1.281773 0.232953 5 6 0 1.375884 -0.130917 -0.397678 6 6 0 1.142856 1.140531 0.121961 7 1 0 -1.106791 2.248786 -0.201066 8 1 0 -1.490400 0.184889 -1.484232 9 1 0 1.572321 -0.199917 -1.451875 10 1 0 1.249998 1.295940 1.179642 11 1 0 1.399542 1.998264 -0.474410 12 1 0 -0.954836 1.267518 1.305261 13 1 0 -1.402780 -1.999253 -0.461877 14 1 0 -1.271155 -1.269124 1.177293 15 1 0 0.929094 -1.311175 1.306041 16 1 0 1.101098 -2.240410 -0.225515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4976996 3.8725734 2.4137534 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 229.5534440673 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998983 0.000034 0.003040 0.044991 Ang= 5.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.601314556 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 0.002231671 -0.005361023 -0.006143883 2 6 -0.002089729 0.001790024 0.000834676 3 6 0.004682464 0.003225756 -0.002418647 4 6 -0.004378661 0.001376783 0.006110593 5 6 -0.002803778 0.002325886 -0.000227702 6 6 -0.001056767 -0.007160808 0.000965433 7 1 0.001052297 -0.001825920 0.001892723 8 1 0.002676012 0.000859589 -0.000197372 9 1 0.001945880 0.000061593 0.000617947 10 1 0.000754921 -0.000156656 -0.001886322 11 1 -0.000695660 -0.001069234 -0.000016007 12 1 -0.000559643 0.001266228 0.000766421 13 1 -0.000092573 0.001015148 0.000584786 14 1 -0.002572515 0.000563656 0.000262570 15 1 -0.000362155 0.001244909 -0.001533016 16 1 0.001268237 0.001844071 0.000387801 ------------------------------------------------------------------- Cartesian Forces: Max 0.007160808 RMS 0.002453603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007132941 RMS 0.001732385 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08150 0.00333 0.01296 0.01857 0.02033 Eigenvalues --- 0.02884 0.03634 0.04185 0.05302 0.06138 Eigenvalues --- 0.06274 0.06531 0.06754 0.06854 0.07347 Eigenvalues --- 0.07860 0.08063 0.08232 0.08564 0.08700 Eigenvalues --- 0.09776 0.10268 0.14739 0.15055 0.15966 Eigenvalues --- 0.17062 0.19394 0.29748 0.34423 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34445 0.34516 Eigenvalues --- 0.34567 0.34616 0.38235 0.39393 0.40779 Eigenvalues --- 0.45503 0.511281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61955 -0.52688 -0.17408 -0.16800 0.12515 D33 R13 D18 D3 A16 1 0.12454 0.12290 -0.11367 0.10989 -0.10660 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05356 0.12515 0.00169 -0.08150 2 R2 -0.58074 -0.52688 0.00220 0.00333 3 R3 0.00542 -0.00359 -0.00187 0.01296 4 R4 0.00428 -0.00072 -0.00195 0.01857 5 R5 -0.04710 -0.17408 0.00003 0.02033 6 R6 0.00146 0.01384 -0.00146 0.02884 7 R7 0.58244 0.61955 -0.00098 0.03634 8 R8 -0.00244 -0.00719 0.00031 0.04185 9 R9 -0.00118 -0.00942 -0.00088 0.05302 10 R10 -0.04710 -0.16800 -0.00116 0.06138 11 R11 -0.00122 -0.00913 0.00098 0.06274 12 R12 -0.00248 -0.00594 0.00045 0.06531 13 R13 0.05076 0.12290 -0.00017 0.06754 14 R14 0.00142 0.00471 0.00187 0.06854 15 R15 0.00440 -0.00112 0.00098 0.07347 16 R16 0.00532 -0.00214 -0.00015 0.07860 17 A1 0.11068 0.10188 -0.00138 0.08063 18 A2 -0.05374 -0.05552 -0.00066 0.08232 19 A3 -0.00494 -0.02060 -0.00100 0.08564 20 A4 0.04644 -0.00002 -0.00081 0.08700 21 A5 -0.01327 0.06423 0.00101 0.09776 22 A6 -0.02398 -0.01572 -0.00063 0.10268 23 A7 0.00908 -0.00548 0.00005 0.14739 24 A8 -0.00589 0.00597 0.00028 0.15055 25 A9 0.00426 0.00233 -0.00253 0.15966 26 A10 -0.11865 -0.09586 0.00702 0.17062 27 A11 0.04615 0.04826 0.00077 0.19394 28 A12 0.01596 0.02564 -0.00312 0.29748 29 A13 -0.04165 0.00968 -0.00009 0.34423 30 A14 0.01491 -0.09424 0.00012 0.34436 31 A15 0.02268 0.02769 -0.00004 0.34436 32 A16 -0.12061 -0.10660 0.00006 0.34441 33 A17 0.01430 -0.08403 0.00013 0.34441 34 A18 -0.03881 0.00615 0.00080 0.34445 35 A19 0.01549 0.01777 0.00118 0.34516 36 A20 0.04561 0.05912 0.00165 0.34567 37 A21 0.02226 0.02493 0.00087 0.34616 38 A22 -0.00099 -0.00319 -0.00178 0.38235 39 A23 0.00934 0.00630 -0.00763 0.39393 40 A24 -0.00290 0.00509 -0.00052 0.40779 41 A25 0.08800 0.08834 -0.00752 0.45503 42 A26 0.01175 0.07569 -0.00655 0.51128 43 A27 0.04383 0.00534 0.000001000.00000 44 A28 -0.01731 -0.03126 0.000001000.00000 45 A29 -0.04243 -0.04430 0.000001000.00000 46 A30 -0.02245 -0.01976 0.000001000.00000 47 D1 0.06221 0.06222 0.000001000.00000 48 D2 0.04239 0.05433 0.000001000.00000 49 D3 0.17603 0.10989 0.000001000.00000 50 D4 0.15622 0.10200 0.000001000.00000 51 D5 0.01692 -0.06360 0.000001000.00000 52 D6 -0.00289 -0.07149 0.000001000.00000 53 D7 0.00387 -0.02167 0.000001000.00000 54 D8 0.00111 -0.03019 0.000001000.00000 55 D9 0.01488 -0.03020 0.000001000.00000 56 D10 -0.00278 -0.00251 0.000001000.00000 57 D11 -0.00555 -0.01103 0.000001000.00000 58 D12 0.00823 -0.01104 0.000001000.00000 59 D13 0.01748 -0.00258 0.000001000.00000 60 D14 0.01471 -0.01110 0.000001000.00000 61 D15 0.02849 -0.01110 0.000001000.00000 62 D16 0.04921 0.04853 0.000001000.00000 63 D17 0.16165 0.07978 0.000001000.00000 64 D18 0.00036 -0.11367 0.000001000.00000 65 D19 0.06659 0.05727 0.000001000.00000 66 D20 0.17903 0.08852 0.000001000.00000 67 D21 0.01774 -0.10493 0.000001000.00000 68 D22 0.00565 0.00085 0.000001000.00000 69 D23 0.00153 -0.02881 0.000001000.00000 70 D24 0.02206 -0.02314 0.000001000.00000 71 D25 -0.01205 0.01818 0.000001000.00000 72 D26 -0.01617 -0.01148 0.000001000.00000 73 D27 0.00436 -0.00581 0.000001000.00000 74 D28 0.00877 0.02418 0.000001000.00000 75 D29 0.00465 -0.00549 0.000001000.00000 76 D30 0.02518 0.00018 0.000001000.00000 77 D31 -0.01930 -0.03369 0.000001000.00000 78 D32 -0.03436 -0.05841 0.000001000.00000 79 D33 0.03090 0.12454 0.000001000.00000 80 D34 0.01584 0.09982 0.000001000.00000 81 D35 -0.13129 -0.07283 0.000001000.00000 82 D36 -0.14636 -0.09755 0.000001000.00000 83 D37 -0.08702 -0.05206 0.000001000.00000 84 D38 -0.02564 0.08105 0.000001000.00000 85 D39 -0.18211 -0.09835 0.000001000.00000 86 D40 -0.06935 -0.02704 0.000001000.00000 87 D41 -0.00797 0.10607 0.000001000.00000 88 D42 -0.16444 -0.07334 0.000001000.00000 RFO step: Lambda0=3.484497285D-05 Lambda=-2.28281838D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05094106 RMS(Int)= 0.00120525 Iteration 2 RMS(Cart)= 0.00146983 RMS(Int)= 0.00035332 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00035332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62521 -0.00607 0.00000 -0.01497 -0.01509 2.61012 R2 3.94464 0.00258 0.00000 0.07429 0.07421 4.01885 R3 2.03052 -0.00051 0.00000 -0.00106 -0.00106 2.02946 R4 2.03313 0.00005 0.00000 -0.00153 -0.00153 2.03159 R5 2.62073 -0.00349 0.00000 -0.00601 -0.00572 2.61501 R6 2.02984 0.00202 0.00000 0.00556 0.00556 2.03540 R7 3.94493 0.00444 0.00000 0.05946 0.05955 4.00449 R8 2.03301 -0.00088 0.00000 -0.00305 -0.00305 2.02995 R9 2.02757 0.00150 0.00000 0.00314 0.00314 2.03071 R10 2.61907 -0.00506 0.00000 -0.00699 -0.00725 2.61182 R11 2.02860 0.00141 0.00000 0.00228 0.00228 2.03089 R12 2.03390 -0.00138 0.00000 -0.00423 -0.00423 2.02967 R13 2.63270 -0.00713 0.00000 -0.02070 -0.02064 2.61206 R14 2.03063 0.00165 0.00000 0.00441 0.00441 2.03503 R15 2.03031 0.00037 0.00000 0.00053 0.00053 2.03084 R16 2.03289 -0.00088 0.00000 -0.00297 -0.00297 2.02991 A1 1.80220 0.00191 0.00000 0.00439 0.00312 1.80532 A2 2.10811 -0.00146 0.00000 -0.01541 -0.01515 2.09296 A3 2.04046 0.00110 0.00000 0.02601 0.02587 2.06633 A4 1.76862 -0.00059 0.00000 -0.00780 -0.00742 1.76120 A5 1.63804 -0.00169 0.00000 -0.03085 -0.03026 1.60778 A6 1.99086 0.00056 0.00000 0.00878 0.00834 1.99919 A7 2.12011 -0.00441 0.00000 -0.00736 -0.00793 2.11218 A8 2.04275 0.00190 0.00000 0.01049 0.01024 2.05299 A9 2.03938 0.00229 0.00000 0.01278 0.01275 2.05213 A10 1.81652 0.00077 0.00000 -0.00285 -0.00327 1.81324 A11 2.07748 -0.00061 0.00000 0.00441 0.00416 2.08163 A12 2.07361 0.00028 0.00000 0.00172 0.00174 2.07535 A13 1.77815 0.00026 0.00000 -0.01381 -0.01332 1.76484 A14 1.62182 -0.00181 0.00000 -0.01946 -0.01964 1.60218 A15 1.98480 0.00077 0.00000 0.01415 0.01383 1.99864 A16 1.80880 0.00161 0.00000 0.00085 -0.00033 1.80847 A17 1.62577 -0.00141 0.00000 -0.01728 -0.01686 1.60891 A18 1.77172 -0.00074 0.00000 -0.01442 -0.01401 1.75772 A19 2.06906 -0.00019 0.00000 0.00274 0.00256 2.07162 A20 2.08827 -0.00054 0.00000 -0.00135 -0.00109 2.08718 A21 1.98402 0.00099 0.00000 0.01585 0.01552 1.99954 A22 2.13449 -0.00406 0.00000 -0.01686 -0.01765 2.11685 A23 2.03965 0.00223 0.00000 0.00995 0.01020 2.04986 A24 2.04328 0.00147 0.00000 0.00769 0.00811 2.05139 A25 1.81984 0.00163 0.00000 -0.00774 -0.00882 1.81102 A26 1.60982 -0.00156 0.00000 -0.01267 -0.01259 1.59723 A27 1.78588 -0.00003 0.00000 -0.01569 -0.01494 1.77094 A28 2.07433 0.00053 0.00000 0.00300 0.00302 2.07735 A29 2.07257 -0.00110 0.00000 0.00760 0.00743 2.08000 A30 1.98955 0.00055 0.00000 0.00968 0.00934 1.99889 D1 1.17935 -0.00091 0.00000 -0.03075 -0.03081 1.14853 D2 -1.52749 -0.00102 0.00000 -0.07454 -0.07441 -1.60189 D3 3.13499 -0.00097 0.00000 -0.04502 -0.04527 3.08972 D4 0.42816 -0.00107 0.00000 -0.08880 -0.08887 0.33929 D5 -0.58975 -0.00038 0.00000 -0.00597 -0.00573 -0.59548 D6 2.98660 -0.00049 0.00000 -0.04976 -0.04933 2.93727 D7 -0.13323 0.00000 0.00000 0.08204 0.08223 -0.05100 D8 -2.23711 -0.00038 0.00000 0.08443 0.08459 -2.15252 D9 2.03625 -0.00054 0.00000 0.08000 0.08012 2.11637 D10 -2.32710 0.00107 0.00000 0.10068 0.10090 -2.22620 D11 1.85221 0.00070 0.00000 0.10307 0.10325 1.95546 D12 -0.15762 0.00054 0.00000 0.09864 0.09878 -0.05884 D13 1.94039 0.00103 0.00000 0.10076 0.10077 2.04116 D14 -0.16349 0.00065 0.00000 0.10316 0.10313 -0.06036 D15 -2.17331 0.00049 0.00000 0.09873 0.09866 -2.07466 D16 -1.06538 0.00076 0.00000 -0.04030 -0.03971 -1.10509 D17 -3.02806 0.00020 0.00000 -0.02326 -0.02287 -3.05093 D18 0.70466 -0.00084 0.00000 -0.06473 -0.06458 0.64008 D19 1.64225 0.00077 0.00000 0.00288 0.00327 1.64552 D20 -0.32044 0.00022 0.00000 0.01992 0.02012 -0.30032 D21 -2.87090 -0.00082 0.00000 -0.02155 -0.02160 -2.89249 D22 -0.10476 0.00024 0.00000 0.06045 0.06074 -0.04402 D23 1.99641 -0.00007 0.00000 0.05808 0.05816 2.05457 D24 -2.28072 0.00048 0.00000 0.06788 0.06808 -2.21264 D25 2.06528 0.00000 0.00000 0.05797 0.05814 2.12342 D26 -2.11673 -0.00031 0.00000 0.05561 0.05556 -2.06117 D27 -0.11068 0.00024 0.00000 0.06541 0.06548 -0.04520 D28 -2.21105 0.00037 0.00000 0.06549 0.06571 -2.14534 D29 -0.10988 0.00006 0.00000 0.06313 0.06313 -0.04675 D30 1.89617 0.00061 0.00000 0.07292 0.07305 1.96922 D31 1.14623 -0.00074 0.00000 -0.00255 -0.00272 1.14351 D32 -1.60222 -0.00012 0.00000 -0.00683 -0.00673 -1.60895 D33 -0.62220 0.00004 0.00000 0.01656 0.01668 -0.60552 D34 2.91253 0.00066 0.00000 0.01229 0.01267 2.92520 D35 3.10078 -0.00078 0.00000 -0.02065 -0.02096 3.07982 D36 0.35232 -0.00016 0.00000 -0.02493 -0.02496 0.32736 D37 -1.03173 0.00006 0.00000 -0.06632 -0.06570 -1.09744 D38 0.72622 -0.00063 0.00000 -0.08512 -0.08504 0.64118 D39 -3.00393 -0.00049 0.00000 -0.04514 -0.04459 -3.04852 D40 1.71596 -0.00040 0.00000 -0.06157 -0.06126 1.65470 D41 -2.80928 -0.00109 0.00000 -0.08037 -0.08060 -2.88987 D42 -0.25624 -0.00095 0.00000 -0.04040 -0.04014 -0.29638 Item Value Threshold Converged? Maximum Force 0.007133 0.000450 NO RMS Force 0.001732 0.000300 NO Maximum Displacement 0.174407 0.001800 NO RMS Displacement 0.050974 0.001200 NO Predicted change in Energy=-1.335501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685193 2.653016 0.107515 2 6 0 1.459247 1.519738 -0.048311 3 6 0 0.914582 0.346070 -0.538984 4 6 0 -0.527107 -0.193557 0.917328 5 6 0 -0.389193 0.780369 1.888251 6 6 0 -0.696616 2.102522 1.627498 7 1 0 1.114207 3.540161 0.534456 8 1 0 2.358727 1.444544 0.539398 9 1 0 0.285557 0.577389 2.702627 10 1 0 -1.531690 2.327642 0.989613 11 1 0 -0.495728 2.844630 2.377690 12 1 0 -0.103880 2.834352 -0.599776 13 1 0 1.519667 -0.540959 -0.570058 14 1 0 0.166168 0.402426 -1.308061 15 1 0 -1.332703 -0.107792 0.211183 16 1 0 -0.226572 -1.202217 1.131523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381217 0.000000 3 C 2.406777 1.383805 0.000000 4 C 3.198194 2.795253 2.119082 0.000000 5 C 2.798595 2.777350 2.789250 1.382116 0.000000 6 C 2.126685 2.792081 3.220982 2.409368 1.382241 7 H 1.073945 2.130910 3.375550 4.096480 3.421904 8 H 2.108944 1.077089 2.110713 3.339797 3.132347 9 H 3.347020 3.135798 3.310170 2.107623 1.076892 10 H 2.408015 3.267369 3.499640 2.714932 2.122947 11 H 2.566123 3.385668 4.091303 3.371086 2.124164 12 H 1.075072 2.115583 2.689332 3.413057 3.238909 13 H 3.370003 2.126579 1.074204 2.553877 3.381263 14 H 2.708947 2.123066 1.074606 2.405864 3.266141 15 H 3.421214 3.242094 2.412266 1.074700 2.119339 16 H 4.091788 3.412189 2.547552 1.074056 2.128316 6 7 8 9 10 6 C 0.000000 7 H 2.557465 0.000000 8 H 3.309384 2.437307 0.000000 9 H 2.108696 3.763728 3.119223 0.000000 10 H 1.074674 2.945869 4.014711 3.049622 0.000000 11 H 1.074183 2.544242 3.672529 2.419994 1.807555 12 H 2.418193 1.807867 3.048560 4.018882 2.195803 13 H 4.090128 4.247338 2.424280 3.672083 4.469029 14 H 3.500318 3.760189 3.050644 4.016277 3.445066 15 H 2.701118 4.404478 4.017975 3.048857 2.564544 16 H 3.374645 4.964305 3.746962 2.428506 3.766083 11 12 13 14 15 11 H 0.000000 12 H 3.003157 0.000000 13 H 4.920695 3.745599 0.000000 14 H 4.470707 2.547324 1.807369 0.000000 15 H 3.756471 3.289965 2.988976 2.194319 0.000000 16 H 4.242917 4.393898 2.526260 2.946302 1.807849 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 -1.034760 1.220625 0.200894 2 6 0 -1.387579 0.037244 -0.417887 3 6 0 -1.088133 -1.185168 0.157402 4 6 0 1.030185 -1.221596 0.201127 5 6 0 1.388781 -0.036767 -0.413554 6 6 0 1.091197 1.186593 0.156906 7 1 0 -1.233091 2.158303 -0.283649 8 1 0 -1.554197 0.060238 -1.481762 9 1 0 1.562643 -0.061549 -1.476030 10 1 0 1.143378 1.290198 1.225301 11 1 0 1.307915 2.085720 -0.389420 12 1 0 -1.051662 1.260636 1.275088 13 1 0 -1.299636 -2.087278 -0.386084 14 1 0 -1.145623 -1.284478 1.225863 15 1 0 1.048122 -1.272105 1.274490 16 1 0 1.223997 -2.155274 -0.293120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5452896 3.7871486 2.3967623 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 229.2250619970 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 -0.000094 -0.002349 -0.030439 Ang= -3.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.602647886 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.001729714 0.001004884 -0.001723352 2 6 -0.001487527 -0.000066288 0.000498837 3 6 0.001135931 -0.000894452 -0.000082313 4 6 -0.000116040 -0.001468541 0.000308624 5 6 0.000232589 0.001129232 -0.000877771 6 6 -0.001237972 -0.000186596 0.002185741 7 1 0.000088582 -0.000211557 0.000515390 8 1 -0.000341541 0.000208719 -0.000638061 9 1 -0.000348673 0.000096958 -0.000262513 10 1 0.000601834 -0.000285998 -0.000358314 11 1 -0.000257945 0.000348830 -0.000156212 12 1 0.000028519 0.000126233 0.000539284 13 1 0.000046061 -0.000011819 -0.000538771 14 1 -0.000046768 0.000268592 0.000402739 15 1 0.000093208 0.000031360 0.000117719 16 1 -0.000119972 -0.000089557 0.000068973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185741 RMS 0.000721724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001399626 RMS 0.000362013 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 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07943 0.00291 0.01314 0.01862 0.02051 Eigenvalues --- 0.02726 0.03659 0.04173 0.05253 0.06199 Eigenvalues --- 0.06281 0.06469 0.06700 0.06799 0.07331 Eigenvalues --- 0.07861 0.08083 0.08278 0.08641 0.08667 Eigenvalues --- 0.09711 0.10217 0.14857 0.15106 0.15896 Eigenvalues --- 0.17116 0.19253 0.29685 0.34423 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34448 0.34520 Eigenvalues --- 0.34567 0.34616 0.38289 0.39413 0.40765 Eigenvalues --- 0.45531 0.510921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61899 -0.52422 -0.17448 -0.16705 0.12500 R13 D33 D41 D18 D3 1 0.12444 0.12117 0.11562 -0.11186 0.11134 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05554 0.12500 -0.00070 -0.07943 2 R2 -0.58300 -0.52422 0.00104 0.00291 3 R3 0.00548 -0.00321 -0.00026 0.01314 4 R4 0.00435 -0.00048 -0.00023 0.01862 5 R5 -0.04694 -0.17448 -0.00010 0.02051 6 R6 0.00123 0.01064 -0.00039 0.02726 7 R7 0.57938 0.61899 -0.00013 0.03659 8 R8 -0.00229 -0.00684 -0.00002 0.04173 9 R9 -0.00130 -0.00984 -0.00009 0.05253 10 R10 -0.04704 -0.16705 0.00007 0.06199 11 R11 -0.00131 -0.00948 0.00001 0.06281 12 R12 -0.00228 -0.00537 0.00002 0.06469 13 R13 0.05074 0.12444 -0.00008 0.06700 14 R14 0.00124 0.00284 -0.00005 0.06799 15 R15 0.00439 -0.00109 0.00015 0.07331 16 R16 0.00546 -0.00166 -0.00013 0.07861 17 A1 0.11095 0.10212 -0.00019 0.08083 18 A2 -0.05041 -0.05207 -0.00006 0.08278 19 A3 -0.00465 -0.02145 -0.00014 0.08641 20 A4 0.04687 0.00255 -0.00025 0.08667 21 A5 -0.01278 0.06451 0.00021 0.09711 22 A6 -0.02252 -0.01441 0.00024 0.10217 23 A7 0.00488 -0.00120 -0.00011 0.14857 24 A8 -0.00491 0.00323 -0.00015 0.15106 25 A9 0.00609 -0.00043 -0.00016 0.15896 26 A10 -0.11976 -0.09717 -0.00032 0.17116 27 A11 0.04574 0.04738 0.00016 0.19253 28 A12 0.01186 0.02169 0.00176 0.29685 29 A13 -0.04067 0.01581 -0.00006 0.34423 30 A14 0.01646 -0.09526 0.00001 0.34436 31 A15 0.02064 0.02361 -0.00002 0.34436 32 A16 -0.12115 -0.10494 -0.00003 0.34441 33 A17 0.01366 -0.08946 -0.00004 0.34441 34 A18 -0.03653 0.01515 -0.00046 0.34448 35 A19 0.01518 0.01661 -0.00032 0.34520 36 A20 0.04197 0.05542 -0.00003 0.34567 37 A21 0.02053 0.02086 -0.00003 0.34616 38 A22 0.00385 0.00799 0.00080 0.38289 39 A23 0.00753 0.00200 0.00204 0.39413 40 A24 -0.00594 -0.00068 0.00028 0.40765 41 A25 0.08753 0.09055 0.00019 0.45531 42 A26 0.01322 0.07417 -0.00091 0.51092 43 A27 0.04366 0.00766 0.000001000.00000 44 A28 -0.01452 -0.02820 0.000001000.00000 45 A29 -0.04124 -0.04418 0.000001000.00000 46 A30 -0.02133 -0.01820 0.000001000.00000 47 D1 0.06577 0.06062 0.000001000.00000 48 D2 0.04728 0.05611 0.000001000.00000 49 D3 0.17893 0.11134 0.000001000.00000 50 D4 0.16044 0.10683 0.000001000.00000 51 D5 0.01696 -0.06895 0.000001000.00000 52 D6 -0.00152 -0.07346 0.000001000.00000 53 D7 0.00278 -0.02058 0.000001000.00000 54 D8 -0.00128 -0.02914 0.000001000.00000 55 D9 0.01203 -0.02898 0.000001000.00000 56 D10 -0.00576 -0.00500 0.000001000.00000 57 D11 -0.00982 -0.01356 0.000001000.00000 58 D12 0.00349 -0.01340 0.000001000.00000 59 D13 0.01410 -0.00545 0.000001000.00000 60 D14 0.01004 -0.01401 0.000001000.00000 61 D15 0.02334 -0.01385 0.000001000.00000 62 D16 0.05042 0.05307 0.000001000.00000 63 D17 0.16261 0.07832 0.000001000.00000 64 D18 0.00184 -0.11186 0.000001000.00000 65 D19 0.06652 0.05837 0.000001000.00000 66 D20 0.17871 0.08362 0.000001000.00000 67 D21 0.01794 -0.10657 0.000001000.00000 68 D22 -0.00013 -0.00278 0.000001000.00000 69 D23 -0.00259 -0.03194 0.000001000.00000 70 D24 0.01675 -0.02890 0.000001000.00000 71 D25 -0.01564 0.01711 0.000001000.00000 72 D26 -0.01810 -0.01205 0.000001000.00000 73 D27 0.00124 -0.00901 0.000001000.00000 74 D28 0.00417 0.02124 0.000001000.00000 75 D29 0.00172 -0.00792 0.000001000.00000 76 D30 0.02106 -0.00488 0.000001000.00000 77 D31 -0.02180 -0.04260 0.000001000.00000 78 D32 -0.03607 -0.06906 0.000001000.00000 79 D33 0.02937 0.12117 0.000001000.00000 80 D34 0.01510 0.09471 0.000001000.00000 81 D35 -0.13216 -0.07086 0.000001000.00000 82 D36 -0.14643 -0.09731 0.000001000.00000 83 D37 -0.08558 -0.04503 0.000001000.00000 84 D38 -0.02188 0.08856 0.000001000.00000 85 D39 -0.18104 -0.09636 0.000001000.00000 86 D40 -0.06842 -0.01798 0.000001000.00000 87 D41 -0.00472 0.11562 0.000001000.00000 88 D42 -0.16388 -0.06931 0.000001000.00000 RFO step: Lambda0=6.149175034D-06 Lambda=-3.73955732D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03937280 RMS(Int)= 0.00065577 Iteration 2 RMS(Cart)= 0.00083578 RMS(Int)= 0.00017112 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00017112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61012 -0.00009 0.00000 0.00290 0.00290 2.61302 R2 4.01885 0.00109 0.00000 0.01855 0.01851 4.03737 R3 2.02946 0.00007 0.00000 0.00027 0.00027 2.02973 R4 2.03159 -0.00035 0.00000 -0.00326 -0.00326 2.02833 R5 2.61501 0.00034 0.00000 -0.00397 -0.00397 2.61105 R6 2.03540 -0.00065 0.00000 -0.00187 -0.00187 2.03354 R7 4.00449 0.00050 0.00000 0.04507 0.04511 4.04959 R8 2.02995 0.00005 0.00000 -0.00055 -0.00055 2.02940 R9 2.03071 -0.00024 0.00000 -0.00161 -0.00161 2.02910 R10 2.61182 0.00081 0.00000 0.00076 0.00077 2.61260 R11 2.03089 -0.00014 0.00000 -0.00148 -0.00148 2.02941 R12 2.02967 0.00006 0.00000 -0.00014 -0.00014 2.02953 R13 2.61206 0.00002 0.00000 0.00053 0.00051 2.61257 R14 2.03503 -0.00044 0.00000 -0.00140 -0.00140 2.03363 R15 2.03084 -0.00031 0.00000 -0.00208 -0.00208 2.02876 R16 2.02991 0.00008 0.00000 -0.00028 -0.00028 2.02963 A1 1.80532 -0.00024 0.00000 0.00108 0.00047 1.80579 A2 2.09296 0.00011 0.00000 -0.00459 -0.00449 2.08847 A3 2.06633 0.00010 0.00000 0.00839 0.00840 2.07473 A4 1.76120 0.00004 0.00000 0.00202 0.00235 1.76354 A5 1.60778 -0.00029 0.00000 -0.01372 -0.01357 1.59421 A6 1.99919 0.00004 0.00000 0.00176 0.00169 2.00089 A7 2.11218 0.00140 0.00000 0.01479 0.01437 2.12655 A8 2.05299 -0.00063 0.00000 -0.00519 -0.00509 2.04790 A9 2.05213 -0.00065 0.00000 -0.00350 -0.00340 2.04873 A10 1.81324 -0.00023 0.00000 -0.01108 -0.01161 1.80164 A11 2.08163 0.00010 0.00000 0.01105 0.01110 2.09273 A12 2.07535 -0.00012 0.00000 -0.00299 -0.00310 2.07224 A13 1.76484 0.00042 0.00000 -0.00397 -0.00366 1.76117 A14 1.60218 -0.00016 0.00000 -0.00655 -0.00647 1.59571 A15 1.99864 0.00000 0.00000 0.00307 0.00296 2.00160 A16 1.80847 -0.00031 0.00000 -0.00743 -0.00794 1.80054 A17 1.60891 0.00002 0.00000 -0.01232 -0.01222 1.59669 A18 1.75772 0.00029 0.00000 0.00301 0.00329 1.76101 A19 2.07162 -0.00016 0.00000 0.00372 0.00367 2.07529 A20 2.08718 0.00018 0.00000 0.00303 0.00307 2.09026 A21 1.99954 -0.00002 0.00000 0.00189 0.00183 2.00137 A22 2.11685 0.00135 0.00000 0.01074 0.01043 2.12727 A23 2.04986 -0.00056 0.00000 -0.00032 -0.00028 2.04957 A24 2.05139 -0.00069 0.00000 -0.00354 -0.00352 2.04787 A25 1.81102 -0.00041 0.00000 -0.00938 -0.01001 1.80101 A26 1.59723 -0.00028 0.00000 0.00306 0.00319 1.60042 A27 1.77094 0.00020 0.00000 -0.01175 -0.01137 1.75957 A28 2.07735 0.00008 0.00000 -0.00497 -0.00496 2.07239 A29 2.08000 0.00019 0.00000 0.01202 0.01202 2.09203 A30 1.99889 -0.00002 0.00000 0.00223 0.00215 2.00104 D1 1.14853 -0.00021 0.00000 -0.02319 -0.02342 1.12511 D2 -1.60189 -0.00039 0.00000 -0.03956 -0.03965 -1.64154 D3 3.08972 -0.00027 0.00000 -0.02210 -0.02231 3.06740 D4 0.33929 -0.00045 0.00000 -0.03847 -0.03854 0.30075 D5 -0.59548 0.00024 0.00000 -0.01039 -0.01039 -0.60588 D6 2.93727 0.00006 0.00000 -0.02676 -0.02662 2.91065 D7 -0.05100 0.00016 0.00000 0.06477 0.06475 0.01376 D8 -2.15252 0.00024 0.00000 0.07068 0.07071 -2.08181 D9 2.11637 0.00029 0.00000 0.06914 0.06918 2.18555 D10 -2.22620 0.00012 0.00000 0.06855 0.06853 -2.15768 D11 1.95546 0.00019 0.00000 0.07446 0.07448 2.02994 D12 -0.05884 0.00025 0.00000 0.07292 0.07295 0.01412 D13 2.04116 0.00014 0.00000 0.06965 0.06960 2.11077 D14 -0.06036 0.00021 0.00000 0.07556 0.07556 0.01520 D15 -2.07466 0.00027 0.00000 0.07402 0.07403 -2.00063 D16 -1.10509 0.00013 0.00000 -0.03103 -0.03090 -1.13600 D17 -3.05093 -0.00029 0.00000 -0.02371 -0.02350 -3.07444 D18 0.64008 -0.00025 0.00000 -0.04659 -0.04660 0.59348 D19 1.64552 0.00031 0.00000 -0.01504 -0.01503 1.63049 D20 -0.30032 -0.00011 0.00000 -0.00771 -0.00763 -0.30795 D21 -2.89249 -0.00007 0.00000 -0.03060 -0.03072 -2.92322 D22 -0.04402 0.00009 0.00000 0.05629 0.05623 0.01221 D23 2.05457 -0.00012 0.00000 0.05507 0.05507 2.10964 D24 -2.21264 -0.00010 0.00000 0.05461 0.05459 -2.15805 D25 2.12342 0.00029 0.00000 0.06232 0.06228 2.18570 D26 -2.06117 0.00008 0.00000 0.06110 0.06112 -2.00006 D27 -0.04520 0.00010 0.00000 0.06063 0.06064 0.01544 D28 -2.14534 0.00030 0.00000 0.06343 0.06338 -2.08195 D29 -0.04675 0.00009 0.00000 0.06222 0.06223 0.01548 D30 1.96922 0.00011 0.00000 0.06175 0.06175 2.03097 D31 1.14351 -0.00014 0.00000 -0.01467 -0.01487 1.12865 D32 -1.60895 -0.00024 0.00000 -0.03346 -0.03354 -1.64249 D33 -0.60552 0.00007 0.00000 0.00318 0.00318 -0.60234 D34 2.92520 -0.00003 0.00000 -0.01561 -0.01549 2.90971 D35 3.07982 0.00008 0.00000 -0.01469 -0.01488 3.06494 D36 0.32736 -0.00002 0.00000 -0.03348 -0.03355 0.29381 D37 -1.09744 0.00011 0.00000 -0.04458 -0.04441 -1.14185 D38 0.64118 -0.00045 0.00000 -0.04829 -0.04827 0.59290 D39 -3.04852 0.00005 0.00000 -0.02925 -0.02899 -3.07751 D40 1.65470 0.00024 0.00000 -0.02508 -0.02507 1.62963 D41 -2.88987 -0.00032 0.00000 -0.02879 -0.02893 -2.91880 D42 -0.29638 0.00018 0.00000 -0.00975 -0.00965 -0.30603 Item Value Threshold Converged? Maximum Force 0.001400 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.110935 0.001800 NO RMS Displacement 0.039445 0.001200 NO Predicted change in Energy=-2.044496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710622 2.661816 0.124623 2 6 0 1.457018 1.511442 -0.052959 3 6 0 0.901269 0.353141 -0.561480 4 6 0 -0.515958 -0.212318 0.943169 5 6 0 -0.388807 0.789206 1.887711 6 6 0 -0.720368 2.102127 1.609066 7 1 0 1.160284 3.521234 0.586004 8 1 0 2.361312 1.415384 0.522383 9 1 0 0.282885 0.612973 2.709825 10 1 0 -1.537530 2.297487 0.940756 11 1 0 -0.553456 2.864124 2.347339 12 1 0 -0.068877 2.887485 -0.577890 13 1 0 1.493532 -0.540160 -0.628762 14 1 0 0.125766 0.433646 -1.299761 15 1 0 -1.325401 -0.162190 0.239193 16 1 0 -0.182434 -1.207064 1.172676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382751 0.000000 3 C 2.416001 1.381706 0.000000 4 C 3.230350 2.802901 2.142952 0.000000 5 C 2.797122 2.773967 2.802318 1.382526 0.000000 6 C 2.136482 2.802186 3.224892 2.416994 1.382511 7 H 1.074089 2.129692 3.379441 4.108134 3.399720 8 H 2.106320 1.076101 2.105907 3.332441 3.133588 9 H 3.326257 3.133498 3.339363 2.107209 1.076150 10 H 2.419297 3.251562 3.461927 2.709749 2.119245 11 H 2.565012 3.410745 4.108830 3.381952 2.131584 12 H 1.073345 2.120708 2.713735 3.481707 3.253355 13 H 3.381300 2.131187 1.073913 2.572256 3.412192 14 H 2.708443 2.118582 1.073753 2.420706 3.248259 15 H 3.483321 3.260100 2.421715 1.073915 2.121315 16 H 4.106604 3.402978 2.572149 1.073979 2.130484 6 7 8 9 10 6 C 0.000000 7 H 2.568535 0.000000 8 H 3.339050 2.425102 0.000000 9 H 2.106126 3.706538 3.122279 0.000000 10 H 1.073572 2.983555 4.019218 3.046490 0.000000 11 H 1.074033 2.543815 3.731646 2.428692 1.807748 12 H 2.413298 1.807518 3.046884 4.013255 2.193473 13 H 4.109856 4.252251 2.429471 3.733838 4.438803 14 H 3.458474 3.762915 3.046586 4.016668 3.355648 15 H 2.714728 4.457188 4.020049 3.048194 2.566555 16 H 3.380910 4.950139 3.710898 2.427320 3.764566 11 12 13 14 15 11 H 0.000000 12 H 2.965186 0.000000 13 H 4.963516 3.767289 0.000000 14 H 4.435077 2.565211 1.808127 0.000000 15 H 3.768124 3.398088 2.973650 2.197564 0.000000 16 H 4.253477 4.454516 2.549275 2.983264 1.808183 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 -1.072712 1.205269 0.172598 2 6 0 -1.388221 -0.007116 -0.412703 3 6 0 -1.065942 -1.210693 0.184500 4 6 0 1.076968 -1.205962 0.171991 5 6 0 1.385709 0.007266 -0.414639 6 6 0 1.063730 1.210964 0.184343 7 1 0 -1.278005 2.118899 -0.353524 8 1 0 -1.563142 -0.012599 -1.474478 9 1 0 1.559017 0.014578 -1.476717 10 1 0 1.089465 1.277690 1.255530 11 1 0 1.265628 2.133658 -0.326949 12 1 0 -1.103943 1.288107 1.242286 13 1 0 -1.270105 -2.133255 -0.325879 14 1 0 -1.086286 -1.277007 1.256010 15 1 0 1.111203 -1.288738 1.242164 16 1 0 1.278968 -2.119705 -0.354982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5240079 3.7661787 2.3799573 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 228.7979992435 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.000042 -0.000669 -0.012950 Ang= 1.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.602776846 A.U. after 12 cycles NFock= 12 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 -0.000199378 -0.000914792 0.000458126 2 6 0.000236675 -0.000477306 -0.000430965 3 6 0.000286185 0.001641070 0.000090711 4 6 0.000099077 0.001712117 0.001271207 5 6 -0.000921533 -0.001079748 0.000089492 6 6 0.000930210 -0.000853103 -0.000663494 7 1 0.000206749 -0.000185123 -0.000199365 8 1 0.000279928 -0.000045002 0.000048778 9 1 0.000245339 -0.000121129 0.000033247 10 1 -0.000494707 0.000190722 -0.000333158 11 1 0.000021714 -0.000483677 0.000246904 12 1 -0.000410049 0.000141970 -0.000593139 13 1 0.000242056 0.000265136 0.000237123 14 1 -0.000377320 -0.000140935 -0.000287056 15 1 -0.000021520 0.000173955 -0.000356075 16 1 -0.000123426 0.000175846 0.000387662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712117 RMS 0.000563464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002149583 RMS 0.000418755 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07070 0.00303 0.01210 0.01473 0.01991 Eigenvalues --- 0.02141 0.03798 0.04113 0.05225 0.06217 Eigenvalues --- 0.06319 0.06440 0.06671 0.06756 0.07307 Eigenvalues --- 0.07743 0.07917 0.08268 0.08564 0.08702 Eigenvalues --- 0.09652 0.10213 0.14970 0.15213 0.15660 Eigenvalues --- 0.17234 0.19265 0.26842 0.34423 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34493 0.34552 Eigenvalues --- 0.34600 0.34627 0.37293 0.38751 0.40791 Eigenvalues --- 0.45604 0.496311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 D18 1 0.66173 -0.46736 -0.19339 -0.19030 -0.12402 D33 D34 A14 D39 A17 1 0.12195 0.11790 -0.11501 -0.10723 -0.10522 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05618 0.10002 0.00107 -0.07070 2 R2 -0.58287 -0.46736 -0.00019 0.00303 3 R3 0.00554 -0.00560 0.00009 0.01210 4 R4 0.00457 0.00765 0.00006 0.01473 5 R5 -0.04674 -0.19339 0.00005 0.01991 6 R6 0.00136 0.00108 -0.00026 0.02141 7 R7 0.57926 0.66173 -0.00003 0.03798 8 R8 -0.00220 -0.00838 0.00007 0.04113 9 R9 -0.00116 -0.00565 0.00009 0.05225 10 R10 -0.04714 -0.19030 -0.00010 0.06217 11 R11 -0.00118 -0.00774 0.00003 0.06319 12 R12 -0.00221 -0.00710 0.00001 0.06440 13 R13 0.05024 0.10155 0.00019 0.06671 14 R14 0.00136 -0.00325 -0.00005 0.06756 15 R15 0.00455 0.00560 -0.00006 0.07307 16 R16 0.00555 -0.00401 0.00016 0.07743 17 A1 0.11038 0.09871 -0.00004 0.07917 18 A2 -0.04928 -0.06147 0.00006 0.08268 19 A3 -0.00487 -0.00911 0.00022 0.08564 20 A4 0.04725 0.00986 -0.00005 0.08702 21 A5 -0.01208 0.04940 -0.00021 0.09652 22 A6 -0.02192 -0.00930 -0.00023 0.10213 23 A7 0.00084 0.01771 -0.00013 0.14970 24 A8 -0.00299 0.00109 0.00012 0.15213 25 A9 0.00783 -0.01058 -0.00012 0.15660 26 A10 -0.12038 -0.09615 0.00140 0.17234 27 A11 0.04540 0.03269 0.00023 0.19265 28 A12 0.00928 0.02338 -0.00136 0.26842 29 A13 -0.04050 0.04286 0.00006 0.34423 30 A14 0.01828 -0.11501 0.00001 0.34436 31 A15 0.01971 0.02856 0.00001 0.34436 32 A16 -0.12111 -0.10018 0.00000 0.34441 33 A17 0.01457 -0.10522 0.00000 0.34441 34 A18 -0.03614 0.03847 -0.00024 0.34493 35 A19 0.01467 0.00964 0.00037 0.34552 36 A20 0.04007 0.04649 -0.00071 0.34600 37 A21 0.01977 0.02734 0.00068 0.34627 38 A22 0.00675 0.02690 0.00109 0.37293 39 A23 0.00604 -0.01551 -0.00089 0.38751 40 A24 -0.00770 -0.00928 -0.00009 0.40791 41 A25 0.08707 0.09636 -0.00066 0.45604 42 A26 0.01370 0.04470 -0.00253 0.49631 43 A27 0.04415 0.02748 0.000001000.00000 44 A28 -0.01288 -0.01686 0.000001000.00000 45 A29 -0.04098 -0.05552 0.000001000.00000 46 A30 -0.02079 -0.01303 0.000001000.00000 47 D1 0.06825 0.04417 0.000001000.00000 48 D2 0.04954 0.02192 0.000001000.00000 49 D3 0.18129 0.09656 0.000001000.00000 50 D4 0.16259 0.07432 0.000001000.00000 51 D5 0.01831 -0.07050 0.000001000.00000 52 D6 -0.00040 -0.09275 0.000001000.00000 53 D7 0.00210 -0.01170 0.000001000.00000 54 D8 -0.00323 -0.02339 0.000001000.00000 55 D9 0.00953 -0.02352 0.000001000.00000 56 D10 -0.00776 0.01242 0.000001000.00000 57 D11 -0.01310 0.00072 0.000001000.00000 58 D12 -0.00034 0.00059 0.000001000.00000 59 D13 0.01185 0.00956 0.000001000.00000 60 D14 0.00652 -0.00213 0.000001000.00000 61 D15 0.01928 -0.00227 0.000001000.00000 62 D16 0.04834 0.06176 0.000001000.00000 63 D17 0.16244 0.06080 0.000001000.00000 64 D18 0.00168 -0.12402 0.000001000.00000 65 D19 0.06485 0.08640 0.000001000.00000 66 D20 0.17895 0.08544 0.000001000.00000 67 D21 0.01819 -0.09938 0.000001000.00000 68 D22 -0.00529 -0.00338 0.000001000.00000 69 D23 -0.00597 -0.04002 0.000001000.00000 70 D24 0.01324 -0.03109 0.000001000.00000 71 D25 -0.01986 0.01247 0.000001000.00000 72 D26 -0.02054 -0.02417 0.000001000.00000 73 D27 -0.00134 -0.01524 0.000001000.00000 74 D28 -0.00037 0.02096 0.000001000.00000 75 D29 -0.00106 -0.01568 0.000001000.00000 76 D30 0.01815 -0.00675 0.000001000.00000 77 D31 -0.02012 -0.05972 0.000001000.00000 78 D32 -0.03401 -0.06377 0.000001000.00000 79 D33 0.03011 0.12195 0.000001000.00000 80 D34 0.01622 0.11790 0.000001000.00000 81 D35 -0.13126 -0.06036 0.000001000.00000 82 D36 -0.14516 -0.06441 0.000001000.00000 83 D37 -0.08425 -0.03126 0.000001000.00000 84 D38 -0.02045 0.07355 0.000001000.00000 85 D39 -0.18127 -0.10723 0.000001000.00000 86 D40 -0.06761 -0.02847 0.000001000.00000 87 D41 -0.00381 0.07634 0.000001000.00000 88 D42 -0.16463 -0.10444 0.000001000.00000 RFO step: Lambda0=1.630744033D-05 Lambda=-5.99046540D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00832717 RMS(Int)= 0.00003015 Iteration 2 RMS(Cart)= 0.00003734 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 -0.00071 0.00000 -0.00325 -0.00324 2.60978 R2 4.03737 0.00008 0.00000 0.00826 0.00826 4.04562 R3 2.02973 -0.00015 0.00000 -0.00025 -0.00025 2.02948 R4 2.02833 0.00072 0.00000 0.00208 0.00208 2.03041 R5 2.61105 -0.00149 0.00000 0.00079 0.00079 2.61183 R6 2.03354 0.00027 0.00000 0.00086 0.00086 2.03440 R7 4.04959 0.00064 0.00000 -0.01241 -0.01240 4.03719 R8 2.02940 -0.00010 0.00000 -0.00002 -0.00002 2.02938 R9 2.02910 0.00046 0.00000 0.00140 0.00140 2.03050 R10 2.61260 -0.00215 0.00000 -0.00130 -0.00129 2.61130 R11 2.02941 0.00026 0.00000 0.00094 0.00094 2.03034 R12 2.02953 -0.00012 0.00000 -0.00014 -0.00014 2.02938 R13 2.61257 -0.00092 0.00000 -0.00322 -0.00322 2.60934 R14 2.03363 0.00020 0.00000 0.00068 0.00068 2.03431 R15 2.02876 0.00062 0.00000 0.00171 0.00171 2.03046 R16 2.02963 -0.00017 0.00000 -0.00025 -0.00025 2.02938 A1 1.80579 0.00019 0.00000 -0.00099 -0.00101 1.80478 A2 2.08847 -0.00028 0.00000 0.00039 0.00039 2.08886 A3 2.07473 0.00004 0.00000 -0.00047 -0.00047 2.07426 A4 1.76354 0.00017 0.00000 -0.00004 -0.00002 1.76352 A5 1.59421 -0.00004 0.00000 0.00019 0.00019 1.59440 A6 2.00089 0.00008 0.00000 0.00053 0.00053 2.00141 A7 2.12655 -0.00099 0.00000 -0.00503 -0.00505 2.12149 A8 2.04790 0.00051 0.00000 0.00280 0.00282 2.05072 A9 2.04873 0.00041 0.00000 0.00227 0.00228 2.05100 A10 1.80164 0.00023 0.00000 0.00430 0.00428 1.80591 A11 2.09273 -0.00031 0.00000 -0.00424 -0.00423 2.08850 A12 2.07224 0.00017 0.00000 0.00172 0.00171 2.07395 A13 1.76117 0.00006 0.00000 0.00071 0.00072 1.76190 A14 1.59571 -0.00020 0.00000 0.00038 0.00039 1.59609 A15 2.00160 0.00010 0.00000 -0.00011 -0.00011 2.00149 A16 1.80054 0.00047 0.00000 0.00445 0.00444 1.80498 A17 1.59669 -0.00047 0.00000 0.00042 0.00042 1.59711 A18 1.76101 0.00019 0.00000 0.00037 0.00038 1.76139 A19 2.07529 0.00014 0.00000 0.00046 0.00046 2.07574 A20 2.09026 -0.00041 0.00000 -0.00354 -0.00355 2.08670 A21 2.00137 0.00017 0.00000 0.00050 0.00050 2.00187 A22 2.12727 -0.00103 0.00000 -0.00413 -0.00413 2.12314 A23 2.04957 0.00033 0.00000 0.00141 0.00141 2.05098 A24 2.04787 0.00060 0.00000 0.00334 0.00334 2.05121 A25 1.80101 0.00055 0.00000 0.00218 0.00215 1.80316 A26 1.60042 -0.00027 0.00000 -0.00395 -0.00394 1.59648 A27 1.75957 0.00011 0.00000 0.00244 0.00245 1.76202 A28 2.07239 0.00007 0.00000 0.00274 0.00274 2.07513 A29 2.09203 -0.00041 0.00000 -0.00374 -0.00374 2.08829 A30 2.00104 0.00014 0.00000 0.00074 0.00074 2.00177 D1 1.12511 -0.00014 0.00000 0.00365 0.00363 1.12874 D2 -1.64154 -0.00005 0.00000 0.00297 0.00295 -1.63859 D3 3.06740 0.00008 0.00000 0.00309 0.00308 3.07048 D4 0.30075 0.00017 0.00000 0.00241 0.00240 0.30315 D5 -0.60588 -0.00022 0.00000 0.00417 0.00416 -0.60171 D6 2.91065 -0.00013 0.00000 0.00349 0.00349 2.91414 D7 0.01376 -0.00003 0.00000 -0.01265 -0.01266 0.00110 D8 -2.08181 -0.00012 0.00000 -0.01474 -0.01474 -2.09655 D9 2.18555 -0.00023 0.00000 -0.01490 -0.01490 2.17065 D10 -2.15768 0.00013 0.00000 -0.01267 -0.01268 -2.17035 D11 2.02994 0.00004 0.00000 -0.01475 -0.01476 2.01518 D12 0.01412 -0.00007 0.00000 -0.01492 -0.01492 -0.00080 D13 2.11077 0.00003 0.00000 -0.01325 -0.01325 2.09751 D14 0.01520 -0.00006 0.00000 -0.01533 -0.01533 -0.00014 D15 -2.00063 -0.00016 0.00000 -0.01550 -0.01550 -2.01612 D16 -1.13600 0.00012 0.00000 0.00507 0.00505 -1.13094 D17 -3.07444 0.00003 0.00000 0.00314 0.00315 -3.07129 D18 0.59348 0.00007 0.00000 0.00862 0.00862 0.60210 D19 1.63049 0.00005 0.00000 0.00585 0.00584 1.63633 D20 -0.30795 -0.00004 0.00000 0.00393 0.00394 -0.30401 D21 -2.92322 0.00000 0.00000 0.00941 0.00941 -2.91381 D22 0.01221 -0.00001 0.00000 -0.01012 -0.01014 0.00208 D23 2.10964 0.00008 0.00000 -0.00879 -0.00879 2.10085 D24 -2.15805 0.00017 0.00000 -0.00813 -0.00814 -2.16619 D25 2.18570 -0.00024 0.00000 -0.01279 -0.01280 2.17290 D26 -2.00006 -0.00014 0.00000 -0.01146 -0.01146 -2.01151 D27 0.01544 -0.00005 0.00000 -0.01080 -0.01080 0.00464 D28 -2.08195 -0.00017 0.00000 -0.01273 -0.01274 -2.09469 D29 0.01548 -0.00008 0.00000 -0.01139 -0.01139 0.00408 D30 2.03097 0.00001 0.00000 -0.01074 -0.01074 2.02023 D31 1.12865 -0.00029 0.00000 0.00187 0.00186 1.13051 D32 -1.64249 -0.00013 0.00000 -0.00078 -0.00078 -1.64327 D33 -0.60234 -0.00006 0.00000 -0.00144 -0.00144 -0.60378 D34 2.90971 0.00010 0.00000 -0.00409 -0.00409 2.90563 D35 3.06494 0.00009 0.00000 0.00379 0.00378 3.06872 D36 0.29381 0.00025 0.00000 0.00114 0.00114 0.29494 D37 -1.14185 0.00025 0.00000 0.01063 0.01063 -1.13122 D38 0.59290 0.00028 0.00000 0.00813 0.00813 0.60103 D39 -3.07751 -0.00008 0.00000 0.00782 0.00783 -3.06968 D40 1.62963 0.00003 0.00000 0.01289 0.01288 1.64251 D41 -2.91880 0.00007 0.00000 0.01039 0.01038 -2.90842 D42 -0.30603 -0.00030 0.00000 0.01008 0.01008 -0.29595 Item Value Threshold Converged? Maximum Force 0.002150 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.024923 0.001800 NO RMS Displacement 0.008323 0.001200 NO Predicted change in Energy=-2.191206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708121 2.659954 0.118489 2 6 0 1.459258 1.513845 -0.053221 3 6 0 0.902846 0.353106 -0.556560 4 6 0 -0.517212 -0.206915 0.938088 5 6 0 -0.389913 0.786893 1.889735 6 6 0 -0.717216 2.099795 1.614445 7 1 0 1.153982 3.524925 0.572815 8 1 0 2.365330 1.422701 0.520973 9 1 0 0.276451 0.602805 2.714929 10 1 0 -1.536374 2.302167 0.949221 11 1 0 -0.543539 2.857246 2.355640 12 1 0 -0.075802 2.876043 -0.583800 13 1 0 1.497930 -0.538800 -0.616913 14 1 0 0.131087 0.428657 -1.300347 15 1 0 -1.325157 -0.150127 0.232143 16 1 0 -0.189935 -1.203960 1.166252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381034 0.000000 3 C 2.411463 1.382122 0.000000 4 C 3.223681 2.801811 2.136390 0.000000 5 C 2.802025 2.779023 2.800670 1.381843 0.000000 6 C 2.140853 2.803835 3.223164 2.412130 1.380805 7 H 1.073955 2.128275 3.376240 4.105233 3.408036 8 H 2.106924 1.076556 2.108073 3.337467 3.141516 9 H 3.340614 3.145104 3.340264 2.107775 1.076511 10 H 2.419893 3.255787 3.466411 2.708192 2.120140 11 H 2.571074 3.408597 4.104102 3.376274 2.127682 12 H 1.074448 2.119789 2.706235 3.466354 3.252935 13 H 3.375891 2.128990 1.073901 2.566900 3.406567 14 H 2.706428 2.120613 1.074495 2.415540 3.252137 15 H 3.470402 3.256256 2.416463 1.074410 2.121391 16 H 4.102943 3.404911 2.566458 1.073904 2.127655 6 7 8 9 10 6 C 0.000000 7 H 2.572426 0.000000 8 H 3.340094 2.426808 0.000000 9 H 2.106992 3.727935 3.138326 0.000000 10 H 1.074475 2.979066 4.022456 3.048260 0.000000 11 H 1.073902 2.550655 3.726317 2.425690 1.808826 12 H 2.417903 1.808639 3.048254 4.021605 2.193799 13 H 4.104634 4.248249 2.427891 3.727794 4.441944 14 H 3.465305 3.760576 3.049127 4.021679 3.369128 15 H 2.709705 4.446144 4.022053 3.048981 2.563700 16 H 3.375456 4.951832 3.720902 2.424937 3.762037 11 12 13 14 15 11 H 0.000000 12 H 2.976481 0.000000 13 H 4.953463 3.760171 0.000000 14 H 4.440654 2.558504 1.808678 0.000000 15 H 3.763570 3.374071 2.973514 2.191840 0.000000 16 H 4.246537 4.440961 2.543817 2.975333 1.808827 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 -1.070815 1.205383 0.177892 2 6 0 -1.390131 -0.000525 -0.414626 3 6 0 -1.067578 -1.206077 0.179398 4 6 0 1.068811 -1.205865 0.177746 5 6 0 1.388891 0.001009 -0.414281 6 6 0 1.070036 1.206264 0.179279 7 1 0 -1.276557 2.123409 -0.340065 8 1 0 -1.567612 -0.001046 -1.476451 9 1 0 1.570712 0.001679 -1.475326 10 1 0 1.096903 1.280490 1.250850 11 1 0 1.274097 2.124267 -0.339273 12 1 0 -1.096896 1.279440 1.249468 13 1 0 -1.271864 -2.124836 -0.337722 14 1 0 -1.093923 -1.279062 1.251088 15 1 0 1.097913 -1.283209 1.248974 16 1 0 1.271944 -2.122267 -0.343994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366990 3.7609484 2.3820237 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 228.8705882140 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000027 0.000293 0.001707 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.602798260 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.000382495 0.000272688 -0.000525972 2 6 -0.000249507 0.000141748 -0.000042890 3 6 -0.000296067 -0.000272076 0.000298929 4 6 0.000665594 -0.000213271 -0.000375111 5 6 -0.000703008 0.000080220 0.000322952 6 6 -0.000257793 -0.000014665 0.000473085 7 1 0.000013340 -0.000031563 0.000018429 8 1 -0.000161513 -0.000047638 -0.000086923 9 1 0.000234072 0.000112280 -0.000367643 10 1 0.000303076 -0.000017547 -0.000076715 11 1 -0.000116838 -0.000002982 0.000075954 12 1 0.000048180 -0.000063756 0.000163762 13 1 0.000126851 0.000055574 -0.000142538 14 1 0.000232442 0.000045302 0.000027351 15 1 0.000085770 0.000092415 0.000140219 16 1 -0.000307093 -0.000136730 0.000097109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703008 RMS 0.000250090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397593 RMS 0.000115203 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 9 10 11 12 13 14 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07187 0.00214 0.01411 0.01669 0.01986 Eigenvalues --- 0.02597 0.03781 0.04143 0.05219 0.06225 Eigenvalues --- 0.06314 0.06444 0.06672 0.06749 0.07338 Eigenvalues --- 0.07767 0.07910 0.08277 0.08576 0.08719 Eigenvalues --- 0.09666 0.10244 0.14968 0.15216 0.15684 Eigenvalues --- 0.17056 0.19252 0.26686 0.34423 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34493 0.34554 Eigenvalues --- 0.34609 0.34683 0.37222 0.38757 0.40784 Eigenvalues --- 0.45707 0.492951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 D34 1 0.62720 -0.50487 -0.18361 -0.17677 0.14681 D42 D18 D33 D21 R13 1 -0.13897 -0.12301 0.12084 -0.11934 0.11349 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05605 0.11211 -0.00040 -0.07187 2 R2 -0.58406 -0.50487 0.00000 0.00214 3 R3 0.00549 -0.00397 -0.00003 0.01411 4 R4 0.00442 0.00389 -0.00008 0.01669 5 R5 -0.04681 -0.18361 0.00005 0.01986 6 R6 0.00128 0.00236 -0.00005 0.02597 7 R7 0.57832 0.62720 0.00009 0.03781 8 R8 -0.00226 -0.00748 0.00007 0.04143 9 R9 -0.00128 -0.00894 0.00001 0.05219 10 R10 -0.04715 -0.17677 0.00006 0.06225 11 R11 -0.00128 -0.00947 -0.00005 0.06314 12 R12 -0.00226 -0.00616 0.00000 0.06444 13 R13 0.05040 0.11349 -0.00003 0.06672 14 R14 0.00128 -0.00200 0.00002 0.06749 15 R15 0.00441 0.00220 0.00003 0.07338 16 R16 0.00549 -0.00215 0.00001 0.07767 17 A1 0.11108 0.09714 -0.00010 0.07910 18 A2 -0.04936 -0.05863 -0.00002 0.08277 19 A3 -0.00458 -0.01505 -0.00005 0.08576 20 A4 0.04702 0.00762 -0.00009 0.08719 21 A5 -0.01268 0.06464 0.00012 0.09666 22 A6 -0.02194 -0.01179 0.00001 0.10244 23 A7 0.00157 0.01163 0.00003 0.14968 24 A8 -0.00352 -0.00119 -0.00001 0.15216 25 A9 0.00745 -0.00906 -0.00005 0.15684 26 A10 -0.11984 -0.09898 0.00024 0.17056 27 A11 0.04559 0.03825 0.00002 0.19252 28 A12 0.00984 0.02092 0.00063 0.26686 29 A13 -0.04064 0.03108 -0.00001 0.34423 30 A14 0.01749 -0.10153 -0.00001 0.34436 31 A15 0.01988 0.02713 0.00000 0.34436 32 A16 -0.12082 -0.10237 -0.00001 0.34441 33 A17 0.01404 -0.09843 0.00001 0.34441 34 A18 -0.03642 0.03227 -0.00001 0.34493 35 A19 0.01479 0.00904 -0.00006 0.34554 36 A20 0.04076 0.05146 0.00007 0.34609 37 A21 0.01991 0.02464 -0.00032 0.34683 38 A22 0.00624 0.01770 -0.00045 0.37222 39 A23 0.00621 -0.01262 0.00032 0.38757 40 A24 -0.00760 -0.01262 0.00008 0.40784 41 A25 0.08768 0.09378 0.00015 0.45707 42 A26 0.01318 0.06311 -0.00017 0.49295 43 A27 0.04395 0.02112 0.000001000.00000 44 A28 -0.01295 -0.02475 0.000001000.00000 45 A29 -0.04095 -0.05017 0.000001000.00000 46 A30 -0.02077 -0.01533 0.000001000.00000 47 D1 0.06686 0.04913 0.000001000.00000 48 D2 0.04881 0.04707 0.000001000.00000 49 D3 0.18011 0.09905 0.000001000.00000 50 D4 0.16206 0.09699 0.000001000.00000 51 D5 0.01721 -0.08064 0.000001000.00000 52 D6 -0.00084 -0.08270 0.000001000.00000 53 D7 0.00233 -0.00286 0.000001000.00000 54 D8 -0.00267 -0.01101 0.000001000.00000 55 D9 0.01034 -0.01214 0.000001000.00000 56 D10 -0.00750 0.01975 0.000001000.00000 57 D11 -0.01250 0.01160 0.000001000.00000 58 D12 0.00050 0.01046 0.000001000.00000 59 D13 0.01228 0.01624 0.000001000.00000 60 D14 0.00728 0.00810 0.000001000.00000 61 D15 0.02029 0.00696 0.000001000.00000 62 D16 0.05007 0.04983 0.000001000.00000 63 D17 0.16325 0.06248 0.000001000.00000 64 D18 0.00259 -0.12301 0.000001000.00000 65 D19 0.06588 0.05350 0.000001000.00000 66 D20 0.17906 0.06615 0.000001000.00000 67 D21 0.01840 -0.11934 0.000001000.00000 68 D22 -0.00435 0.00437 0.000001000.00000 69 D23 -0.00534 -0.03227 0.000001000.00000 70 D24 0.01384 -0.02537 0.000001000.00000 71 D25 -0.01899 0.02026 0.000001000.00000 72 D26 -0.01998 -0.01638 0.000001000.00000 73 D27 -0.00080 -0.00948 0.000001000.00000 74 D28 0.00047 0.02884 0.000001000.00000 75 D29 -0.00052 -0.00780 0.000001000.00000 76 D30 0.01866 -0.00090 0.000001000.00000 77 D31 -0.02154 -0.05468 0.000001000.00000 78 D32 -0.03476 -0.02871 0.000001000.00000 79 D33 0.02927 0.12084 0.000001000.00000 80 D34 0.01605 0.14681 0.000001000.00000 81 D35 -0.13202 -0.06177 0.000001000.00000 82 D36 -0.14525 -0.03580 0.000001000.00000 83 D37 -0.08368 -0.04469 0.000001000.00000 84 D38 -0.01986 0.07824 0.000001000.00000 85 D39 -0.18047 -0.11300 0.000001000.00000 86 D40 -0.06768 -0.07066 0.000001000.00000 87 D41 -0.00386 0.05227 0.000001000.00000 88 D42 -0.16447 -0.13897 0.000001000.00000 RFO step: Lambda0=2.237325383D-06 Lambda=-4.67819062D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088193 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60978 -0.00006 0.00000 0.00063 0.00063 2.61041 R2 4.04562 0.00040 0.00000 -0.00330 -0.00330 4.04233 R3 2.02948 -0.00001 0.00000 -0.00006 -0.00006 2.02943 R4 2.03041 -0.00016 0.00000 -0.00042 -0.00042 2.03000 R5 2.61183 0.00002 0.00000 -0.00073 -0.00073 2.61110 R6 2.03440 -0.00018 0.00000 -0.00008 -0.00008 2.03431 R7 4.03719 -0.00010 0.00000 0.00266 0.00266 4.03985 R8 2.02938 0.00003 0.00000 0.00004 0.00004 2.02942 R9 2.03050 -0.00018 0.00000 -0.00051 -0.00051 2.02999 R10 2.61130 0.00022 0.00000 -0.00017 -0.00017 2.61114 R11 2.03034 -0.00015 0.00000 -0.00042 -0.00042 2.02992 R12 2.02938 0.00005 0.00000 0.00010 0.00010 2.02948 R13 2.60934 0.00000 0.00000 0.00087 0.00087 2.61021 R14 2.03431 -0.00016 0.00000 -0.00017 -0.00017 2.03415 R15 2.03046 -0.00019 0.00000 -0.00050 -0.00050 2.02997 R16 2.02938 0.00003 0.00000 0.00007 0.00007 2.02945 A1 1.80478 -0.00011 0.00000 0.00038 0.00038 1.80516 A2 2.08886 0.00001 0.00000 -0.00037 -0.00037 2.08849 A3 2.07426 0.00002 0.00000 -0.00012 -0.00012 2.07415 A4 1.76352 0.00006 0.00000 0.00011 0.00011 1.76364 A5 1.59440 -0.00004 0.00000 0.00078 0.00078 1.59518 A6 2.00141 0.00001 0.00000 -0.00015 -0.00015 2.00126 A7 2.12149 0.00034 0.00000 0.00052 0.00052 2.12201 A8 2.05072 -0.00010 0.00000 -0.00004 -0.00004 2.05068 A9 2.05100 -0.00022 0.00000 -0.00058 -0.00058 2.05042 A10 1.80591 0.00000 0.00000 -0.00063 -0.00063 1.80529 A11 2.08850 -0.00003 0.00000 0.00030 0.00030 2.08880 A12 2.07395 -0.00008 0.00000 -0.00048 -0.00048 2.07348 A13 1.76190 0.00012 0.00000 0.00049 0.00049 1.76239 A14 1.59609 0.00009 0.00000 0.00039 0.00039 1.59649 A15 2.00149 0.00000 0.00000 0.00005 0.00005 2.00154 A16 1.80498 -0.00001 0.00000 -0.00035 -0.00035 1.80463 A17 1.59711 0.00000 0.00000 -0.00047 -0.00047 1.59664 A18 1.76139 0.00020 0.00000 0.00098 0.00098 1.76237 A19 2.07574 -0.00009 0.00000 -0.00095 -0.00095 2.07480 A20 2.08670 0.00000 0.00000 0.00101 0.00101 2.08771 A21 2.00187 -0.00002 0.00000 -0.00021 -0.00021 2.00166 A22 2.12314 0.00029 0.00000 0.00050 0.00050 2.12364 A23 2.05098 -0.00018 0.00000 -0.00074 -0.00074 2.05024 A24 2.05121 -0.00015 0.00000 -0.00075 -0.00076 2.05046 A25 1.80316 -0.00006 0.00000 0.00077 0.00077 1.80394 A26 1.59648 -0.00017 0.00000 0.00003 0.00003 1.59651 A27 1.76202 0.00015 0.00000 0.00072 0.00072 1.76274 A28 2.07513 0.00004 0.00000 -0.00034 -0.00034 2.07480 A29 2.08829 -0.00001 0.00000 -0.00017 -0.00017 2.08812 A30 2.00177 0.00001 0.00000 -0.00030 -0.00030 2.00147 D1 1.12874 -0.00004 0.00000 0.00066 0.00066 1.12940 D2 -1.63859 -0.00003 0.00000 0.00109 0.00109 -1.63750 D3 3.07048 -0.00004 0.00000 0.00090 0.00090 3.07138 D4 0.30315 -0.00003 0.00000 0.00133 0.00133 0.30448 D5 -0.60171 0.00007 0.00000 -0.00046 -0.00045 -0.60217 D6 2.91414 0.00007 0.00000 -0.00003 -0.00003 2.91412 D7 0.00110 0.00000 0.00000 -0.00070 -0.00070 0.00040 D8 -2.09655 0.00001 0.00000 -0.00049 -0.00049 -2.09704 D9 2.17065 0.00002 0.00000 -0.00027 -0.00027 2.17038 D10 -2.17035 0.00000 0.00000 -0.00049 -0.00049 -2.17084 D11 2.01518 0.00002 0.00000 -0.00028 -0.00028 2.01490 D12 -0.00080 0.00003 0.00000 -0.00007 -0.00007 -0.00087 D13 2.09751 -0.00001 0.00000 -0.00053 -0.00053 2.09698 D14 -0.00014 0.00001 0.00000 -0.00032 -0.00032 -0.00046 D15 -2.01612 0.00002 0.00000 -0.00011 -0.00011 -2.01623 D16 -1.13094 -0.00001 0.00000 0.00034 0.00034 -1.13060 D17 -3.07129 -0.00014 0.00000 0.00003 0.00003 -3.07126 D18 0.60210 0.00008 0.00000 0.00027 0.00027 0.60238 D19 1.63633 0.00001 0.00000 0.00002 0.00002 1.63635 D20 -0.30401 -0.00012 0.00000 -0.00029 -0.00029 -0.30430 D21 -2.91381 0.00010 0.00000 -0.00004 -0.00004 -2.91385 D22 0.00208 0.00001 0.00000 -0.00022 -0.00022 0.00186 D23 2.10085 -0.00008 0.00000 -0.00140 -0.00140 2.09945 D24 -2.16619 -0.00007 0.00000 -0.00161 -0.00161 -2.16779 D25 2.17290 0.00003 0.00000 0.00007 0.00007 2.17297 D26 -2.01151 -0.00006 0.00000 -0.00111 -0.00111 -2.01262 D27 0.00464 -0.00005 0.00000 -0.00131 -0.00131 0.00332 D28 -2.09469 0.00007 0.00000 0.00027 0.00027 -2.09443 D29 0.00408 -0.00002 0.00000 -0.00091 -0.00091 0.00317 D30 2.02023 -0.00002 0.00000 -0.00112 -0.00112 2.01911 D31 1.13051 -0.00012 0.00000 -0.00095 -0.00095 1.12956 D32 -1.64327 0.00003 0.00000 0.00225 0.00225 -1.64101 D33 -0.60378 -0.00008 0.00000 0.00013 0.00013 -0.60365 D34 2.90563 0.00007 0.00000 0.00333 0.00333 2.90896 D35 3.06872 0.00012 0.00000 0.00050 0.00050 3.06922 D36 0.29494 0.00027 0.00000 0.00370 0.00370 0.29864 D37 -1.13122 0.00016 0.00000 0.00087 0.00087 -1.13034 D38 0.60103 -0.00007 0.00000 0.00127 0.00127 0.60230 D39 -3.06968 0.00003 0.00000 -0.00049 -0.00049 -3.07016 D40 1.64251 0.00000 0.00000 -0.00232 -0.00232 1.64019 D41 -2.90842 -0.00022 0.00000 -0.00193 -0.00193 -2.91035 D42 -0.29595 -0.00013 0.00000 -0.00368 -0.00368 -0.29963 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.003472 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-1.220340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707093 2.659816 0.118881 2 6 0 1.458788 1.513723 -0.053176 3 6 0 0.903601 0.352999 -0.556837 4 6 0 -0.517577 -0.207429 0.938607 5 6 0 -0.390354 0.786725 1.889773 6 6 0 -0.716610 2.100296 1.614134 7 1 0 1.153190 3.524806 0.572871 8 1 0 2.364542 1.422497 0.521424 9 1 0 0.277747 0.603186 2.713570 10 1 0 -1.535811 2.302856 0.949446 11 1 0 -0.543163 2.857480 2.355706 12 1 0 -0.076318 2.875998 -0.583614 13 1 0 1.499155 -0.538611 -0.617332 14 1 0 0.132422 0.428618 -1.300826 15 1 0 -1.325074 -0.149599 0.232569 16 1 0 -0.191772 -1.205029 1.166695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381368 0.000000 3 C 2.411766 1.381733 0.000000 4 C 3.223796 2.802145 2.137799 0.000000 5 C 2.801592 2.779011 2.801489 1.381754 0.000000 6 C 2.139106 2.802918 3.223546 2.412787 1.381263 7 H 1.073926 2.128328 3.376225 4.105460 3.407909 8 H 2.107163 1.076512 2.107325 3.337261 3.141025 9 H 3.338634 3.143059 3.339139 2.107162 1.076423 10 H 2.418238 3.255089 3.467212 2.708957 2.120127 11 H 2.570136 3.408255 4.104687 3.376757 2.128020 12 H 1.074228 2.119836 2.706747 3.466898 3.252894 13 H 3.376286 2.128844 1.073924 2.568625 3.407687 14 H 2.706300 2.119748 1.074223 2.417047 3.252915 15 H 3.469213 3.255484 2.417180 1.074190 2.120549 16 H 4.104010 3.406471 2.568629 1.073955 2.128229 6 7 8 9 10 6 C 0.000000 7 H 2.570916 0.000000 8 H 3.338701 2.426876 0.000000 9 H 2.106856 3.726239 3.135521 0.000000 10 H 1.074211 2.977531 4.021317 3.047951 0.000000 11 H 1.073937 2.549792 3.725388 2.425655 1.808459 12 H 2.416978 1.808341 3.048207 4.020256 2.192917 13 H 4.105226 4.248250 2.427262 3.726988 4.442943 14 H 3.465884 3.760198 3.048073 4.020817 3.370385 15 H 2.709423 4.445092 4.020968 3.048128 2.563758 16 H 3.376511 4.953068 3.722232 2.425471 3.762830 11 12 13 14 15 11 H 0.000000 12 H 2.976221 0.000000 13 H 4.954134 3.760692 0.000000 14 H 4.441397 2.558834 1.808495 0.000000 15 H 3.763192 3.373393 2.974883 2.193155 0.000000 16 H 4.247493 4.442036 2.546782 2.977005 1.808561 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 -1.069313 1.206083 0.178018 2 6 0 -1.389835 0.000101 -0.414477 3 6 0 -1.069014 -1.205682 0.179112 4 6 0 1.068784 -1.206676 0.177892 5 6 0 1.389175 0.000116 -0.413925 6 6 0 1.069793 1.206111 0.178914 7 1 0 -1.274922 2.124022 -0.340084 8 1 0 -1.566712 -0.000470 -1.476358 9 1 0 1.568808 0.000476 -1.475254 10 1 0 1.096965 1.280864 1.250177 11 1 0 1.274870 2.123774 -0.339910 12 1 0 -1.095952 1.280349 1.249345 13 1 0 -1.274232 -2.124228 -0.338065 14 1 0 -1.096030 -1.278485 1.250524 15 1 0 1.097120 -1.282894 1.248999 16 1 0 1.272546 -2.123718 -0.342583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357958 3.7615761 2.3817841 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 228.8695092969 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000034 0.000266 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) = -231.602800112 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 0.000264298 0.000165493 -0.000180384 2 6 -0.000110562 -0.000025323 0.000010605 3 6 0.000006756 -0.000083216 0.000100361 4 6 0.000296778 0.000021383 0.000022673 5 6 -0.000352011 -0.000134328 0.000127943 6 6 -0.000013112 -0.000032552 0.000272481 7 1 0.000035993 -0.000004447 0.000015259 8 1 -0.000111653 0.000024313 -0.000061003 9 1 0.000152694 0.000072361 -0.000183921 10 1 0.000065164 -0.000000629 -0.000130472 11 1 -0.000083353 -0.000035301 0.000066469 12 1 -0.000039005 -0.000021771 0.000001214 13 1 0.000094877 0.000059341 -0.000066463 14 1 -0.000029823 -0.000033507 -0.000030986 15 1 -0.000002686 0.000056923 -0.000061308 16 1 -0.000174356 -0.000028738 0.000097531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352011 RMS 0.000117871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212936 RMS 0.000059948 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 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06496 0.00255 0.01320 0.01686 0.01932 Eigenvalues --- 0.02578 0.03523 0.04081 0.05217 0.06175 Eigenvalues --- 0.06294 0.06449 0.06664 0.06752 0.07332 Eigenvalues --- 0.07769 0.07819 0.08278 0.08615 0.08705 Eigenvalues --- 0.09907 0.10277 0.14968 0.15195 0.15636 Eigenvalues --- 0.16169 0.19250 0.25276 0.34422 0.34436 Eigenvalues --- 0.34436 0.34441 0.34442 0.34494 0.34554 Eigenvalues --- 0.34608 0.34884 0.36672 0.38766 0.40785 Eigenvalues --- 0.45671 0.489161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 1 0.65373 -0.46071 -0.18478 -0.17979 -0.14402 D21 D34 D42 D33 D39 1 -0.13168 0.13037 -0.12827 0.12800 -0.12692 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05605 0.11022 -0.00006 -0.06496 2 R2 -0.58369 -0.46071 -0.00006 0.00255 3 R3 0.00551 -0.00138 -0.00008 0.01320 4 R4 0.00445 0.00992 -0.00007 0.01686 5 R5 -0.04674 -0.17979 0.00003 0.01932 6 R6 0.00129 -0.00626 0.00003 0.02578 7 R7 0.57861 0.65373 0.00008 0.03523 8 R8 -0.00224 -0.00773 0.00003 0.04081 9 R9 -0.00125 0.00067 0.00001 0.05217 10 R10 -0.04714 -0.18478 0.00004 0.06175 11 R11 -0.00124 -0.00005 0.00002 0.06294 12 R12 -0.00225 -0.00850 0.00001 0.06449 13 R13 0.05042 0.11004 -0.00002 0.06664 14 R14 0.00130 -0.00320 -0.00002 0.06752 15 R15 0.00445 0.01044 0.00002 0.07332 16 R16 0.00551 -0.00224 -0.00002 0.07769 17 A1 0.11087 0.08758 -0.00005 0.07819 18 A2 -0.04938 -0.05657 0.00000 0.08278 19 A3 -0.00471 -0.01657 0.00003 0.08615 20 A4 0.04708 0.01671 -0.00001 0.08705 21 A5 -0.01250 0.05501 0.00004 0.09907 22 A6 -0.02199 -0.00737 0.00001 0.10277 23 A7 0.00161 0.03469 -0.00001 0.14968 24 A8 -0.00352 -0.01748 0.00010 0.15195 25 A9 0.00747 -0.01170 0.00008 0.15636 26 A10 -0.12001 -0.10371 0.00026 0.16169 27 A11 0.04560 0.03023 0.00002 0.19250 28 A12 0.00987 0.03520 0.00032 0.25276 29 A13 -0.04063 0.04178 0.00001 0.34422 30 A14 0.01760 -0.11909 0.00000 0.34436 31 A15 0.01990 0.02710 0.00000 0.34436 32 A16 -0.12100 -0.10030 0.00000 0.34441 33 A17 0.01419 -0.11628 0.00000 0.34442 34 A18 -0.03638 0.04624 0.00003 0.34494 35 A19 0.01475 0.02655 -0.00001 0.34554 36 A20 0.04087 0.03205 0.00002 0.34608 37 A21 0.01992 0.02820 0.00007 0.34884 38 A22 0.00622 0.02907 -0.00022 0.36672 39 A23 0.00626 -0.01176 0.00001 0.38766 40 A24 -0.00749 -0.01680 0.00000 0.40785 41 A25 0.08750 0.09384 0.00008 0.45671 42 A26 0.01335 0.04676 -0.00019 0.48916 43 A27 0.04398 0.03033 0.000001000.00000 44 A28 -0.01303 -0.02236 0.000001000.00000 45 A29 -0.04107 -0.05546 0.000001000.00000 46 A30 -0.02082 -0.00902 0.000001000.00000 47 D1 0.06722 0.03599 0.000001000.00000 48 D2 0.04899 0.02246 0.000001000.00000 49 D3 0.18034 0.09144 0.000001000.00000 50 D4 0.16211 0.07791 0.000001000.00000 51 D5 0.01750 -0.07616 0.000001000.00000 52 D6 -0.00073 -0.08969 0.000001000.00000 53 D7 0.00233 0.01542 0.000001000.00000 54 D8 -0.00266 0.00941 0.000001000.00000 55 D9 0.01033 0.00435 0.000001000.00000 56 D10 -0.00747 0.03571 0.000001000.00000 57 D11 -0.01246 0.02970 0.000001000.00000 58 D12 0.00053 0.02464 0.000001000.00000 59 D13 0.01228 0.02873 0.000001000.00000 60 D14 0.00730 0.02272 0.000001000.00000 61 D15 0.02029 0.01766 0.000001000.00000 62 D16 0.04964 0.04765 0.000001000.00000 63 D17 0.16298 0.05417 0.000001000.00000 64 D18 0.00229 -0.14402 0.000001000.00000 65 D19 0.06562 0.05999 0.000001000.00000 66 D20 0.17896 0.06651 0.000001000.00000 67 D21 0.01827 -0.13168 0.000001000.00000 68 D22 -0.00434 0.01033 0.000001000.00000 69 D23 -0.00524 -0.01270 0.000001000.00000 70 D24 0.01401 -0.00459 0.000001000.00000 71 D25 -0.01906 0.01996 0.000001000.00000 72 D26 -0.01996 -0.00306 0.000001000.00000 73 D27 -0.00071 0.00505 0.000001000.00000 74 D28 0.00044 0.02576 0.000001000.00000 75 D29 -0.00046 0.00274 0.000001000.00000 76 D30 0.01879 0.01085 0.000001000.00000 77 D31 -0.02105 -0.06144 0.000001000.00000 78 D32 -0.03458 -0.05907 0.000001000.00000 79 D33 0.02953 0.12800 0.000001000.00000 80 D34 0.01600 0.13037 0.000001000.00000 81 D35 -0.13181 -0.05903 0.000001000.00000 82 D36 -0.14534 -0.05667 0.000001000.00000 83 D37 -0.08404 -0.04963 0.000001000.00000 84 D38 -0.02019 0.05465 0.000001000.00000 85 D39 -0.18071 -0.12692 0.000001000.00000 86 D40 -0.06773 -0.05097 0.000001000.00000 87 D41 -0.00388 0.05330 0.000001000.00000 88 D42 -0.16440 -0.12827 0.000001000.00000 RFO step: Lambda0=6.271554326D-08 Lambda=-3.64634695D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00290305 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61041 -0.00003 0.00000 0.00032 0.00032 2.61072 R2 4.04233 0.00021 0.00000 -0.00022 -0.00022 4.04211 R3 2.02943 0.00002 0.00000 0.00014 0.00014 2.02956 R4 2.03000 0.00002 0.00000 0.00007 0.00007 2.03007 R5 2.61110 0.00000 0.00000 0.00040 0.00040 2.61150 R6 2.03431 -0.00013 0.00000 -0.00033 -0.00033 2.03398 R7 4.03985 0.00003 0.00000 0.00101 0.00101 4.04087 R8 2.02942 0.00001 0.00000 0.00006 0.00006 2.02948 R9 2.02999 0.00004 0.00000 0.00018 0.00018 2.03017 R10 2.61114 -0.00006 0.00000 -0.00006 -0.00006 2.61108 R11 2.02992 0.00005 0.00000 0.00030 0.00030 2.03022 R12 2.02948 -0.00001 0.00000 -0.00007 -0.00007 2.02941 R13 2.61021 -0.00002 0.00000 0.00060 0.00060 2.61081 R14 2.03415 -0.00006 0.00000 0.00000 0.00000 2.03414 R15 2.02997 0.00003 0.00000 0.00011 0.00011 2.03007 R16 2.02945 0.00001 0.00000 0.00009 0.00009 2.02954 A1 1.80516 -0.00008 0.00000 -0.00078 -0.00078 1.80438 A2 2.08849 0.00000 0.00000 0.00041 0.00041 2.08890 A3 2.07415 0.00000 0.00000 -0.00071 -0.00071 2.07344 A4 1.76364 0.00006 0.00000 -0.00006 -0.00006 1.76357 A5 1.59518 -0.00002 0.00000 0.00109 0.00109 1.59627 A6 2.00126 0.00001 0.00000 0.00019 0.00019 2.00145 A7 2.12201 0.00018 0.00000 0.00113 0.00113 2.12314 A8 2.05068 -0.00009 0.00000 -0.00086 -0.00086 2.04982 A9 2.05042 -0.00008 0.00000 -0.00018 -0.00018 2.05024 A10 1.80529 -0.00003 0.00000 -0.00041 -0.00041 1.80488 A11 2.08880 -0.00004 0.00000 -0.00072 -0.00072 2.08808 A12 2.07348 0.00001 0.00000 0.00104 0.00104 2.07451 A13 1.76239 0.00010 0.00000 0.00081 0.00081 1.76319 A14 1.59649 -0.00001 0.00000 -0.00073 -0.00073 1.59576 A15 2.00154 0.00000 0.00000 -0.00011 -0.00011 2.00143 A16 1.80463 0.00003 0.00000 0.00007 0.00006 1.80470 A17 1.59664 -0.00007 0.00000 -0.00088 -0.00088 1.59577 A18 1.76237 0.00013 0.00000 0.00097 0.00097 1.76334 A19 2.07480 0.00001 0.00000 -0.00019 -0.00019 2.07461 A20 2.08771 -0.00006 0.00000 0.00027 0.00027 2.08799 A21 2.00166 0.00001 0.00000 -0.00020 -0.00020 2.00145 A22 2.12364 0.00013 0.00000 0.00015 0.00015 2.12379 A23 2.05024 -0.00007 0.00000 -0.00035 -0.00036 2.04989 A24 2.05046 -0.00008 0.00000 -0.00089 -0.00089 2.04956 A25 1.80394 0.00001 0.00000 0.00087 0.00087 1.80480 A26 1.59651 -0.00011 0.00000 -0.00105 -0.00105 1.59546 A27 1.76274 0.00009 0.00000 0.00168 0.00168 1.76442 A28 2.07480 0.00002 0.00000 -0.00019 -0.00019 2.07461 A29 2.08812 -0.00004 0.00000 -0.00053 -0.00053 2.08759 A30 2.00147 0.00002 0.00000 -0.00007 -0.00007 2.00140 D1 1.12940 -0.00004 0.00000 0.00227 0.00226 1.13167 D2 -1.63750 -0.00005 0.00000 0.00204 0.00204 -1.63545 D3 3.07138 -0.00002 0.00000 0.00183 0.00183 3.07321 D4 0.30448 -0.00002 0.00000 0.00161 0.00161 0.30609 D5 -0.60217 0.00003 0.00000 0.00167 0.00167 -0.60050 D6 2.91412 0.00002 0.00000 0.00145 0.00145 2.91557 D7 0.00040 0.00001 0.00000 -0.00409 -0.00409 -0.00369 D8 -2.09704 0.00002 0.00000 -0.00373 -0.00373 -2.10077 D9 2.17038 0.00001 0.00000 -0.00362 -0.00362 2.16676 D10 -2.17084 0.00001 0.00000 -0.00421 -0.00421 -2.17505 D11 2.01490 0.00002 0.00000 -0.00385 -0.00385 2.01105 D12 -0.00087 0.00001 0.00000 -0.00374 -0.00374 -0.00461 D13 2.09698 -0.00001 0.00000 -0.00464 -0.00464 2.09234 D14 -0.00046 0.00000 0.00000 -0.00428 -0.00428 -0.00474 D15 -2.01623 -0.00001 0.00000 -0.00417 -0.00417 -2.02040 D16 -1.13060 0.00002 0.00000 0.00184 0.00184 -1.12876 D17 -3.07126 -0.00007 0.00000 0.00146 0.00146 -3.06979 D18 0.60238 -0.00001 0.00000 0.00107 0.00107 0.60345 D19 1.63635 0.00002 0.00000 0.00192 0.00192 1.63827 D20 -0.30430 -0.00006 0.00000 0.00154 0.00154 -0.30276 D21 -2.91385 0.00000 0.00000 0.00115 0.00115 -2.91270 D22 0.00186 -0.00001 0.00000 -0.00455 -0.00455 -0.00269 D23 2.09945 -0.00002 0.00000 -0.00499 -0.00499 2.09446 D24 -2.16779 -0.00001 0.00000 -0.00528 -0.00528 -2.17307 D25 2.17297 -0.00003 0.00000 -0.00516 -0.00516 2.16781 D26 -2.01262 -0.00003 0.00000 -0.00560 -0.00560 -2.01823 D27 0.00332 -0.00003 0.00000 -0.00589 -0.00589 -0.00257 D28 -2.09443 -0.00002 0.00000 -0.00534 -0.00534 -2.09977 D29 0.00317 -0.00002 0.00000 -0.00579 -0.00579 -0.00262 D30 2.01911 -0.00002 0.00000 -0.00608 -0.00608 2.01303 D31 1.12956 -0.00008 0.00000 0.00128 0.00128 1.13084 D32 -1.64101 0.00000 0.00000 0.00478 0.00478 -1.63623 D33 -0.60365 -0.00002 0.00000 0.00235 0.00235 -0.60130 D34 2.90896 0.00006 0.00000 0.00585 0.00585 2.91481 D35 3.06922 0.00008 0.00000 0.00266 0.00266 3.07188 D36 0.29864 0.00016 0.00000 0.00616 0.00616 0.30481 D37 -1.13034 0.00009 0.00000 0.00260 0.00260 -1.12774 D38 0.60230 -0.00003 0.00000 0.00180 0.00180 0.60410 D39 -3.07016 -0.00002 0.00000 0.00015 0.00015 -3.07001 D40 1.64019 0.00001 0.00000 -0.00079 -0.00079 1.63940 D41 -2.91035 -0.00011 0.00000 -0.00159 -0.00159 -2.91194 D42 -0.29963 -0.00010 0.00000 -0.00324 -0.00324 -0.30287 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.009992 0.001800 NO RMS Displacement 0.002903 0.001200 NO Predicted change in Energy=-1.792548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705451 2.660127 0.117762 2 6 0 1.458124 1.514291 -0.053068 3 6 0 0.905327 0.351942 -0.556198 4 6 0 -0.519078 -0.206897 0.937538 5 6 0 -0.390634 0.785915 1.889897 6 6 0 -0.715037 2.100626 1.615913 7 1 0 1.150825 3.526572 0.569854 8 1 0 2.363396 1.425021 0.522268 9 1 0 0.279669 0.601459 2.711697 10 1 0 -1.534990 2.305078 0.952642 11 1 0 -0.540261 2.856225 2.358860 12 1 0 -0.078569 2.873850 -0.584861 13 1 0 1.502696 -0.538688 -0.613731 14 1 0 0.135264 0.424386 -1.301797 15 1 0 -1.325264 -0.145760 0.230043 16 1 0 -0.197060 -1.205813 1.165072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381535 0.000000 3 C 2.412859 1.381947 0.000000 4 C 3.223559 2.802341 2.138335 0.000000 5 C 2.802595 2.779127 2.802004 1.381724 0.000000 6 C 2.138991 2.802126 3.225142 2.413142 1.381582 7 H 1.073998 2.128788 3.377357 4.106404 3.410250 8 H 2.106631 1.076336 2.107263 3.338303 3.140629 9 H 3.338847 3.141009 3.336591 2.106911 1.076422 10 H 2.417159 3.255077 3.470804 2.709673 2.120343 11 H 2.571532 3.407599 4.105938 3.376881 2.128027 12 H 1.074264 2.119582 2.707192 3.464499 3.252889 13 H 3.376847 2.128627 1.073956 2.569843 3.406967 14 H 2.709022 2.120654 1.074319 2.416879 3.254870 15 H 3.465461 3.253178 2.416903 1.074348 2.120535 16 H 4.105713 3.409173 2.569947 1.073918 2.128337 6 7 8 9 10 6 C 0.000000 7 H 2.570797 0.000000 8 H 3.336053 2.426749 0.000000 9 H 2.106581 3.728630 3.132694 0.000000 10 H 1.074268 2.975260 4.019594 3.047881 0.000000 11 H 1.073987 2.551407 3.721914 2.425025 1.808507 12 H 2.417927 1.808541 3.047627 4.019874 2.192847 13 H 4.105561 4.248650 2.426408 3.722123 4.446129 14 H 3.470709 3.762712 3.048452 4.019992 3.377758 15 H 2.709108 4.442129 4.019822 3.048402 2.563736 16 H 3.376995 4.956464 3.726985 2.426015 3.763182 11 12 13 14 15 11 H 0.000000 12 H 2.979759 0.000000 13 H 4.953323 3.761203 0.000000 14 H 4.446413 2.561171 1.808539 0.000000 15 H 3.762979 3.366952 2.977197 2.191972 0.000000 16 H 4.247713 4.440715 2.549189 2.975471 1.808546 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 -1.067703 1.207513 0.179906 2 6 0 -1.389477 0.002509 -0.414290 3 6 0 -1.071082 -1.205342 0.176893 4 6 0 1.067250 -1.207711 0.179826 5 6 0 1.389646 -0.002305 -0.413652 6 6 0 1.071285 1.205426 0.176943 7 1 0 -1.273283 2.126688 -0.336161 8 1 0 -1.565814 0.004398 -1.476081 9 1 0 1.566869 -0.003662 -1.475384 10 1 0 1.099334 1.282290 1.248091 11 1 0 1.278108 2.121650 -0.343830 12 1 0 -1.093509 1.279352 1.251455 13 1 0 -1.276738 -2.121954 -0.343598 14 1 0 -1.099448 -1.281810 1.248112 15 1 0 1.092522 -1.281435 1.251344 16 1 0 1.272441 -2.126055 -0.337707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339914 3.7613775 2.3810701 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 228.8459177163 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000072 0.000640 Ang= -0.07 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) = -231.602801276 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000158190 -0.000067713 -0.000186556 2 6 -0.000209426 -0.000087760 -0.000115592 3 6 0.000095633 0.000193074 0.000178804 4 6 0.000013566 0.000121278 0.000064981 5 6 -0.000057042 0.000036281 -0.000106312 6 6 -0.000111716 -0.000142275 0.000133526 7 1 0.000028687 -0.000087124 0.000008407 8 1 0.000021632 -0.000044488 -0.000011459 9 1 -0.000012888 -0.000031330 -0.000044977 10 1 0.000047825 -0.000012015 -0.000047079 11 1 -0.000022045 -0.000014901 -0.000015940 12 1 -0.000046759 0.000035730 0.000036979 13 1 0.000062892 0.000060243 -0.000067679 14 1 0.000040229 0.000038502 0.000044706 15 1 0.000015568 0.000023034 0.000090698 16 1 -0.000024347 -0.000020535 0.000037494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209426 RMS 0.000084979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352111 RMS 0.000059050 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 9 10 11 12 13 14 15 16 18 19 20 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 --- -0.06245 0.00342 0.01339 0.01716 0.01946 Eigenvalues --- 0.02463 0.03474 0.04056 0.05225 0.06161 Eigenvalues --- 0.06294 0.06456 0.06688 0.06746 0.07341 Eigenvalues --- 0.07736 0.07802 0.08278 0.08610 0.08702 Eigenvalues --- 0.09927 0.10316 0.14677 0.14962 0.15340 Eigenvalues --- 0.15815 0.19252 0.24716 0.34421 0.34436 Eigenvalues --- 0.34436 0.34441 0.34442 0.34498 0.34555 Eigenvalues --- 0.34610 0.34882 0.36460 0.38756 0.40788 Eigenvalues --- 0.45710 0.484651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 1 0.64104 -0.47798 -0.18703 -0.18311 -0.14511 D21 D34 D18 D39 D33 1 -0.14147 0.13707 -0.13379 -0.12697 0.11806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05599 0.11014 0.00004 -0.06245 2 R2 -0.58364 -0.47798 0.00001 0.00342 3 R3 0.00551 -0.00179 0.00002 0.01339 4 R4 0.00445 0.01064 0.00008 0.01716 5 R5 -0.04674 -0.18311 -0.00002 0.01946 6 R6 0.00131 -0.00770 -0.00002 0.02463 7 R7 0.57871 0.64104 0.00004 0.03474 8 R8 -0.00224 -0.00765 0.00000 0.04056 9 R9 -0.00125 0.00097 -0.00003 0.05225 10 R10 -0.04711 -0.18703 0.00000 0.06161 11 R11 -0.00125 0.00045 -0.00001 0.06294 12 R12 -0.00224 -0.00816 0.00003 0.06456 13 R13 0.05045 0.11067 -0.00001 0.06688 14 R14 0.00131 -0.00424 0.00003 0.06746 15 R15 0.00445 0.01100 -0.00001 0.07341 16 R16 0.00551 -0.00236 -0.00001 0.07736 17 A1 0.11083 0.08834 -0.00002 0.07802 18 A2 -0.04942 -0.05778 -0.00001 0.08278 19 A3 -0.00468 -0.01823 -0.00007 0.08610 20 A4 0.04713 0.01832 -0.00002 0.08702 21 A5 -0.01248 0.05796 0.00007 0.09927 22 A6 -0.02203 -0.00717 -0.00002 0.10316 23 A7 0.00182 0.03674 0.00011 0.14677 24 A8 -0.00360 -0.02088 -0.00002 0.14962 25 A9 0.00736 -0.01677 0.00012 0.15340 26 A10 -0.12001 -0.10284 0.00004 0.15815 27 A11 0.04554 0.02767 -0.00001 0.19252 28 A12 0.00986 0.03149 0.00000 0.24716 29 A13 -0.04071 0.05207 -0.00001 0.34421 30 A14 0.01771 -0.11325 -0.00001 0.34436 31 A15 0.01988 0.02470 0.00001 0.34436 32 A16 -0.12108 -0.09826 0.00000 0.34441 33 A17 0.01433 -0.11110 0.00000 0.34442 34 A18 -0.03645 0.05494 -0.00007 0.34498 35 A19 0.01460 0.02246 0.00003 0.34555 36 A20 0.04106 0.03018 -0.00003 0.34610 37 A21 0.01991 0.02604 -0.00008 0.34882 38 A22 0.00600 0.02795 0.00004 0.36460 39 A23 0.00636 -0.01428 -0.00012 0.38756 40 A24 -0.00726 -0.01856 0.00007 0.40788 41 A25 0.08744 0.09722 0.00000 0.45710 42 A26 0.01345 0.04584 -0.00047 0.48465 43 A27 0.04395 0.03352 0.000001000.00000 44 A28 -0.01309 -0.02390 0.000001000.00000 45 A29 -0.04118 -0.05708 0.000001000.00000 46 A30 -0.02086 -0.00907 0.000001000.00000 47 D1 0.06715 0.03387 0.000001000.00000 48 D2 0.04890 0.04072 0.000001000.00000 49 D3 0.18034 0.09134 0.000001000.00000 50 D4 0.16209 0.09819 0.000001000.00000 51 D5 0.01750 -0.08158 0.000001000.00000 52 D6 -0.00075 -0.07474 0.000001000.00000 53 D7 0.00230 0.01390 0.000001000.00000 54 D8 -0.00256 0.00926 0.000001000.00000 55 D9 0.01046 0.00403 0.000001000.00000 56 D10 -0.00738 0.03459 0.000001000.00000 57 D11 -0.01224 0.02995 0.000001000.00000 58 D12 0.00078 0.02472 0.000001000.00000 59 D13 0.01236 0.02649 0.000001000.00000 60 D14 0.00750 0.02185 0.000001000.00000 61 D15 0.02052 0.01662 0.000001000.00000 62 D16 0.04949 0.05183 0.000001000.00000 63 D17 0.16283 0.04608 0.000001000.00000 64 D18 0.00215 -0.13379 0.000001000.00000 65 D19 0.06550 0.04415 0.000001000.00000 66 D20 0.17884 0.03840 0.000001000.00000 67 D21 0.01816 -0.14147 0.000001000.00000 68 D22 -0.00398 0.00747 0.000001000.00000 69 D23 -0.00488 -0.01780 0.000001000.00000 70 D24 0.01443 -0.00978 0.000001000.00000 71 D25 -0.01883 0.01893 0.000001000.00000 72 D26 -0.01972 -0.00635 0.000001000.00000 73 D27 -0.00042 0.00168 0.000001000.00000 74 D28 0.00069 0.02476 0.000001000.00000 75 D29 -0.00020 -0.00052 0.000001000.00000 76 D30 0.01911 0.00750 0.000001000.00000 77 D31 -0.02088 -0.06528 0.000001000.00000 78 D32 -0.03465 -0.04627 0.000001000.00000 79 D33 0.02956 0.11806 0.000001000.00000 80 D34 0.01580 0.13707 0.000001000.00000 81 D35 -0.13179 -0.05154 0.000001000.00000 82 D36 -0.14555 -0.03253 0.000001000.00000 83 D37 -0.08424 -0.04415 0.000001000.00000 84 D38 -0.02037 0.06050 0.000001000.00000 85 D39 -0.18076 -0.12697 0.000001000.00000 86 D40 -0.06770 -0.06229 0.000001000.00000 87 D41 -0.00383 0.04236 0.000001000.00000 88 D42 -0.16422 -0.14511 0.000001000.00000 RFO step: Lambda0=2.759016178D-08 Lambda=-1.40422566D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063084 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 -0.00016 0.00000 -0.00044 -0.00044 2.61028 R2 4.04211 0.00011 0.00000 0.00169 0.00169 4.04380 R3 2.02956 -0.00005 0.00000 -0.00015 -0.00015 2.02941 R4 2.03007 0.00002 0.00000 0.00000 0.00000 2.03007 R5 2.61150 -0.00035 0.00000 -0.00066 -0.00066 2.61084 R6 2.03398 0.00002 0.00000 0.00019 0.00019 2.03417 R7 4.04087 0.00008 0.00000 0.00091 0.00091 4.04178 R8 2.02948 -0.00001 0.00000 -0.00005 -0.00005 2.02944 R9 2.03017 -0.00006 0.00000 -0.00016 -0.00016 2.03001 R10 2.61108 -0.00022 0.00000 -0.00030 -0.00030 2.61078 R11 2.03022 -0.00007 0.00000 -0.00020 -0.00020 2.03002 R12 2.02941 0.00002 0.00000 0.00004 0.00004 2.02945 R13 2.61081 -0.00014 0.00000 -0.00043 -0.00043 2.61038 R14 2.03414 -0.00004 0.00000 -0.00002 -0.00002 2.03412 R15 2.03007 -0.00001 0.00000 -0.00006 -0.00006 2.03001 R16 2.02954 -0.00003 0.00000 -0.00008 -0.00008 2.02946 A1 1.80438 0.00002 0.00000 -0.00005 -0.00005 1.80433 A2 2.08890 -0.00004 0.00000 -0.00045 -0.00045 2.08845 A3 2.07344 0.00004 0.00000 0.00075 0.00075 2.07419 A4 1.76357 0.00001 0.00000 -0.00014 -0.00014 1.76344 A5 1.59627 -0.00005 0.00000 -0.00057 -0.00057 1.59570 A6 2.00145 0.00001 0.00000 0.00011 0.00011 2.00156 A7 2.12314 -0.00001 0.00000 0.00002 0.00002 2.12316 A8 2.04982 0.00006 0.00000 0.00044 0.00044 2.05026 A9 2.05024 -0.00005 0.00000 -0.00012 -0.00013 2.05012 A10 1.80488 0.00004 0.00000 0.00007 0.00007 1.80495 A11 2.08808 -0.00004 0.00000 -0.00014 -0.00014 2.08794 A12 2.07451 -0.00002 0.00000 -0.00027 -0.00027 2.07424 A13 1.76319 0.00007 0.00000 0.00060 0.00060 1.76379 A14 1.59576 -0.00002 0.00000 -0.00016 -0.00016 1.59559 A15 2.00143 0.00002 0.00000 0.00015 0.00015 2.00158 A16 1.80470 0.00000 0.00000 -0.00007 -0.00007 1.80463 A17 1.59577 0.00003 0.00000 0.00013 0.00013 1.59590 A18 1.76334 0.00003 0.00000 0.00015 0.00015 1.76349 A19 2.07461 -0.00004 0.00000 -0.00048 -0.00048 2.07412 A20 2.08799 0.00000 0.00000 0.00023 0.00023 2.08822 A21 2.00145 0.00001 0.00000 0.00013 0.00013 2.00159 A22 2.12379 -0.00001 0.00000 -0.00017 -0.00017 2.12362 A23 2.04989 -0.00004 0.00000 0.00015 0.00015 2.05004 A24 2.04956 0.00004 0.00000 0.00057 0.00057 2.05013 A25 1.80480 -0.00002 0.00000 -0.00026 -0.00026 1.80454 A26 1.59546 -0.00004 0.00000 -0.00045 -0.00045 1.59501 A27 1.76442 0.00003 0.00000 -0.00019 -0.00019 1.76423 A28 2.07461 0.00002 0.00000 0.00019 0.00019 2.07480 A29 2.08759 -0.00001 0.00000 0.00020 0.00020 2.08779 A30 2.00140 0.00001 0.00000 0.00007 0.00007 2.00147 D1 1.13167 -0.00003 0.00000 -0.00022 -0.00022 1.13145 D2 -1.63545 -0.00002 0.00000 -0.00120 -0.00120 -1.63666 D3 3.07321 -0.00001 0.00000 -0.00063 -0.00063 3.07258 D4 0.30609 -0.00001 0.00000 -0.00162 -0.00162 0.30447 D5 -0.60050 0.00001 0.00000 0.00024 0.00024 -0.60025 D6 2.91557 0.00002 0.00000 -0.00074 -0.00074 2.91482 D7 -0.00369 0.00001 0.00000 0.00056 0.00056 -0.00313 D8 -2.10077 0.00000 0.00000 0.00054 0.00054 -2.10023 D9 2.16676 0.00000 0.00000 0.00059 0.00059 2.16735 D10 -2.17505 0.00004 0.00000 0.00113 0.00113 -2.17392 D11 2.01105 0.00003 0.00000 0.00111 0.00111 2.01217 D12 -0.00461 0.00003 0.00000 0.00117 0.00117 -0.00344 D13 2.09234 0.00003 0.00000 0.00116 0.00116 2.09351 D14 -0.00474 0.00002 0.00000 0.00114 0.00114 -0.00360 D15 -2.02040 0.00002 0.00000 0.00120 0.00120 -2.01920 D16 -1.12876 0.00002 0.00000 -0.00019 -0.00019 -1.12895 D17 -3.06979 -0.00007 0.00000 -0.00092 -0.00092 -3.07071 D18 0.60345 0.00001 0.00000 -0.00043 -0.00043 0.60302 D19 1.63827 0.00003 0.00000 0.00091 0.00091 1.63918 D20 -0.30276 -0.00006 0.00000 0.00018 0.00018 -0.30258 D21 -2.91270 0.00002 0.00000 0.00067 0.00067 -2.91203 D22 -0.00269 0.00001 0.00000 0.00019 0.00019 -0.00250 D23 2.09446 -0.00003 0.00000 -0.00029 -0.00029 2.09418 D24 -2.17307 0.00000 0.00000 -0.00010 -0.00010 -2.17317 D25 2.16781 0.00001 0.00000 0.00032 0.00032 2.16813 D26 -2.01823 -0.00003 0.00000 -0.00016 -0.00016 -2.01838 D27 -0.00257 0.00000 0.00000 0.00003 0.00003 -0.00255 D28 -2.09977 0.00003 0.00000 0.00051 0.00051 -2.09926 D29 -0.00262 0.00000 0.00000 0.00003 0.00003 -0.00259 D30 2.01303 0.00002 0.00000 0.00022 0.00022 2.01325 D31 1.13084 -0.00001 0.00000 0.00029 0.00029 1.13114 D32 -1.63623 -0.00001 0.00000 -0.00147 -0.00147 -1.63770 D33 -0.60130 -0.00003 0.00000 0.00034 0.00034 -0.60097 D34 2.91481 -0.00003 0.00000 -0.00142 -0.00142 2.91338 D35 3.07188 0.00003 0.00000 0.00055 0.00055 3.07243 D36 0.30481 0.00003 0.00000 -0.00121 -0.00121 0.30359 D37 -1.12774 0.00002 0.00000 -0.00054 -0.00054 -1.12828 D38 0.60410 -0.00003 0.00000 -0.00117 -0.00117 0.60293 D39 -3.07001 0.00001 0.00000 -0.00022 -0.00022 -3.07023 D40 1.63940 0.00001 0.00000 0.00113 0.00113 1.64053 D41 -2.91194 -0.00004 0.00000 0.00050 0.00050 -2.91144 D42 -0.30287 0.00000 0.00000 0.00145 0.00145 -0.30142 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002174 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-6.883138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705809 2.659985 0.117401 2 6 0 1.458228 1.514253 -0.053352 3 6 0 0.905454 0.352214 -0.556260 4 6 0 -0.519040 -0.206862 0.937995 5 6 0 -0.390597 0.785959 1.890113 6 6 0 -0.715523 2.100264 1.615948 7 1 0 1.151505 3.525915 0.569969 8 1 0 2.364160 1.424912 0.521118 9 1 0 0.278746 0.601257 2.712626 10 1 0 -1.535016 2.304429 0.952072 11 1 0 -0.541065 2.856199 2.358566 12 1 0 -0.078538 2.874301 -0.584675 13 1 0 1.503099 -0.538156 -0.614480 14 1 0 0.135174 0.424966 -1.301480 15 1 0 -1.325386 -0.145444 0.230869 16 1 0 -0.197150 -1.205858 1.165463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381301 0.000000 3 C 2.412361 1.381597 0.000000 4 C 3.223732 2.802605 2.138819 0.000000 5 C 2.802961 2.779501 2.802253 1.381564 0.000000 6 C 2.139887 2.802707 3.225171 2.412686 1.381354 7 H 1.073916 2.128236 3.376582 4.106067 3.410017 8 H 2.106780 1.076435 2.106952 3.339059 3.141830 9 H 3.340051 3.142511 3.337724 2.106854 1.076412 10 H 2.417519 3.254960 3.470174 2.709057 2.120228 11 H 2.572162 3.408128 4.105918 3.376514 2.127906 12 H 1.074264 2.119831 2.707392 3.464987 3.253172 13 H 3.376305 2.128207 1.073932 2.570794 3.407690 14 H 2.708166 2.120104 1.074233 2.417117 3.254692 15 H 3.465409 3.253287 2.417411 1.074241 2.120007 16 H 4.105913 3.409515 2.570536 1.073940 2.128350 6 7 8 9 10 6 C 0.000000 7 H 2.571448 0.000000 8 H 3.337544 2.426341 0.000000 9 H 2.106726 3.729116 3.135294 0.000000 10 H 1.074236 2.975807 4.020305 3.047963 0.000000 11 H 1.073944 2.551939 3.723591 2.425327 1.808483 12 H 2.418187 1.808538 3.047996 4.020768 2.192641 13 H 4.105892 4.247730 2.425829 3.723834 4.445731 14 H 3.470115 3.761799 3.047972 4.020540 3.376451 15 H 2.708058 4.441716 4.020324 3.047937 2.562412 16 H 3.376698 4.956123 3.727793 2.426079 3.762651 11 12 13 14 15 11 H 0.000000 12 H 2.979417 0.000000 13 H 4.953711 3.761294 0.000000 14 H 4.445687 2.561001 1.808533 0.000000 15 H 3.761929 3.367283 2.978114 2.192418 0.000000 16 H 4.247597 4.441256 2.550465 2.975875 1.808552 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 -1.068021 1.207409 0.179699 2 6 0 -1.389730 0.002492 -0.414162 3 6 0 -1.071400 -1.204948 0.177079 4 6 0 1.067416 -1.207618 0.179696 5 6 0 1.389767 -0.002394 -0.413805 6 6 0 1.071863 1.205063 0.177064 7 1 0 -1.273253 2.126142 -0.337124 8 1 0 -1.567098 0.003874 -1.475882 9 1 0 1.568186 -0.003889 -1.475326 10 1 0 1.099271 1.281606 1.248219 11 1 0 1.278674 2.121442 -0.343353 12 1 0 -1.093368 1.280159 1.251197 13 1 0 -1.277888 -2.121582 -0.342993 14 1 0 -1.099440 -1.280833 1.248261 15 1 0 1.092976 -1.280797 1.251137 16 1 0 1.272567 -2.126147 -0.337570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355068 3.7596997 2.3807852 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 228.8471581730 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 -0.000015 0.000047 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) = -231.602802024 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 0.000158991 0.000084448 -0.000096012 2 6 -0.000000628 0.000042239 -0.000008941 3 6 -0.000038640 -0.000107804 0.000074304 4 6 0.000092156 -0.000017245 -0.000061140 5 6 -0.000077259 0.000007400 0.000057667 6 6 -0.000083135 -0.000022144 0.000150055 7 1 0.000019327 0.000001473 0.000014888 8 1 -0.000067068 0.000007171 -0.000002267 9 1 0.000038326 0.000024372 -0.000074976 10 1 0.000039660 -0.000018512 -0.000059727 11 1 -0.000023355 0.000005648 0.000006365 12 1 -0.000023561 -0.000010549 0.000031905 13 1 0.000030049 0.000011693 -0.000054993 14 1 -0.000020564 -0.000002450 0.000000235 15 1 -0.000012649 -0.000005444 -0.000011873 16 1 -0.000031649 -0.000000297 0.000034510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158991 RMS 0.000054306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106374 RMS 0.000026793 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 18 19 20 21 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 --- -0.07142 0.00238 0.01111 0.01456 0.01981 Eigenvalues --- 0.02828 0.03309 0.04049 0.05215 0.06159 Eigenvalues --- 0.06303 0.06447 0.06667 0.06763 0.07377 Eigenvalues --- 0.07747 0.07788 0.08278 0.08587 0.08720 Eigenvalues --- 0.10060 0.10340 0.13588 0.14969 0.15308 Eigenvalues --- 0.15785 0.19248 0.24600 0.34421 0.34436 Eigenvalues --- 0.34437 0.34441 0.34441 0.34517 0.34564 Eigenvalues --- 0.34614 0.34919 0.36409 0.38773 0.40800 Eigenvalues --- 0.45680 0.482011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 1 0.57905 -0.53294 -0.18186 -0.18053 -0.17151 D34 D4 D21 R1 R13 1 0.15524 0.15492 -0.15389 0.11381 0.11373 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05602 0.11381 -0.00011 -0.07142 2 R2 -0.58376 -0.53294 0.00004 0.00238 3 R3 0.00551 -0.00230 -0.00003 0.01111 4 R4 0.00445 0.01135 0.00000 0.01456 5 R5 -0.04673 -0.18053 0.00000 0.01981 6 R6 0.00130 -0.00384 0.00004 0.02828 7 R7 0.57856 0.57905 -0.00001 0.03309 8 R8 -0.00224 -0.00775 0.00000 0.04049 9 R9 -0.00125 -0.00013 0.00000 0.05215 10 R10 -0.04710 -0.18186 0.00002 0.06159 11 R11 -0.00125 -0.00072 0.00001 0.06303 12 R12 -0.00225 -0.00729 0.00000 0.06447 13 R13 0.05045 0.11373 -0.00001 0.06667 14 R14 0.00130 -0.00135 -0.00001 0.06763 15 R15 0.00445 0.01064 0.00002 0.07377 16 R16 0.00551 -0.00177 -0.00002 0.07747 17 A1 0.11091 0.09599 -0.00002 0.07788 18 A2 -0.04936 -0.04593 0.00000 0.08278 19 A3 -0.00465 -0.03651 0.00000 0.08587 20 A4 0.04715 0.01615 0.00001 0.08720 21 A5 -0.01256 0.07393 0.00002 0.10060 22 A6 -0.02199 -0.01234 0.00001 0.10340 23 A7 0.00178 0.01148 0.00011 0.13588 24 A8 -0.00362 -0.01580 0.00000 0.14969 25 A9 0.00738 -0.01047 -0.00001 0.15308 26 A10 -0.11999 -0.09486 -0.00001 0.15785 27 A11 0.04564 0.03365 0.00000 0.19248 28 A12 0.00986 0.02812 0.00013 0.24600 29 A13 -0.04074 0.02451 0.00000 0.34421 30 A14 0.01767 -0.09333 0.00000 0.34436 31 A15 0.01989 0.02189 -0.00001 0.34437 32 A16 -0.12104 -0.09554 0.00000 0.34441 33 A17 0.01423 -0.09307 0.00000 0.34441 34 A18 -0.03641 0.03412 0.00001 0.34517 35 A19 0.01465 0.03066 -0.00002 0.34564 36 A20 0.04105 0.02640 0.00001 0.34614 37 A21 0.01992 0.02220 0.00002 0.34919 38 A22 0.00601 0.01856 -0.00011 0.36409 39 A23 0.00635 -0.01519 0.00001 0.38773 40 A24 -0.00733 -0.02237 -0.00002 0.40800 41 A25 0.08748 0.09764 0.00002 0.45680 42 A26 0.01344 0.06940 0.00002 0.48201 43 A27 0.04392 0.02843 0.000001000.00000 44 A28 -0.01304 -0.02708 0.000001000.00000 45 A29 -0.04114 -0.05891 0.000001000.00000 46 A30 -0.02082 -0.01314 0.000001000.00000 47 D1 0.06709 0.04224 0.000001000.00000 48 D2 0.04893 0.08918 0.000001000.00000 49 D3 0.18029 0.10798 0.000001000.00000 50 D4 0.16213 0.15492 0.000001000.00000 51 D5 0.01740 -0.09082 0.000001000.00000 52 D6 -0.00077 -0.04387 0.000001000.00000 53 D7 0.00228 -0.00389 0.000001000.00000 54 D8 -0.00258 -0.01201 0.000001000.00000 55 D9 0.01044 -0.01780 0.000001000.00000 56 D10 -0.00744 0.00164 0.000001000.00000 57 D11 -0.01229 -0.00648 0.000001000.00000 58 D12 0.00072 -0.01227 0.000001000.00000 59 D13 0.01231 -0.00449 0.000001000.00000 60 D14 0.00745 -0.01262 0.000001000.00000 61 D15 0.02047 -0.01841 0.000001000.00000 62 D16 0.04959 0.05238 0.000001000.00000 63 D17 0.16292 0.07248 0.000001000.00000 64 D18 0.00225 -0.10586 0.000001000.00000 65 D19 0.06551 0.00435 0.000001000.00000 66 D20 0.17884 0.02446 0.000001000.00000 67 D21 0.01817 -0.15389 0.000001000.00000 68 D22 -0.00401 0.00742 0.000001000.00000 69 D23 -0.00486 -0.00361 0.000001000.00000 70 D24 0.01442 0.00205 0.000001000.00000 71 D25 -0.01887 0.01697 0.000001000.00000 72 D26 -0.01972 0.00593 0.000001000.00000 73 D27 -0.00044 0.01160 0.000001000.00000 74 D28 0.00065 0.02108 0.000001000.00000 75 D29 -0.00020 0.01004 0.000001000.00000 76 D30 0.01908 0.01571 0.000001000.00000 77 D31 -0.02100 -0.06459 0.000001000.00000 78 D32 -0.03464 -0.00223 0.000001000.00000 79 D33 0.02945 0.09289 0.000001000.00000 80 D34 0.01581 0.15524 0.000001000.00000 81 D35 -0.13189 -0.07668 0.000001000.00000 82 D36 -0.14553 -0.01433 0.000001000.00000 83 D37 -0.08416 -0.03468 0.000001000.00000 84 D38 -0.02025 0.09719 0.000001000.00000 85 D39 -0.18070 -0.11061 0.000001000.00000 86 D40 -0.06774 -0.09557 0.000001000.00000 87 D41 -0.00383 0.03629 0.000001000.00000 88 D42 -0.16428 -0.17151 0.000001000.00000 RFO step: Lambda0=1.747031859D-07 Lambda=-9.49842193D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196282 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 -0.00001 0.00000 0.00029 0.00029 2.61057 R2 4.04380 0.00011 0.00000 0.00052 0.00052 4.04432 R3 2.02941 0.00002 0.00000 0.00010 0.00010 2.02951 R4 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03001 R5 2.61084 0.00008 0.00000 0.00005 0.00005 2.61089 R6 2.03417 -0.00006 0.00000 -0.00013 -0.00013 2.03404 R7 4.04178 -0.00003 0.00000 0.00249 0.00249 4.04427 R8 2.02944 0.00001 0.00000 0.00001 0.00001 2.02944 R9 2.03001 0.00001 0.00000 0.00011 0.00011 2.03012 R10 2.61078 0.00003 0.00000 -0.00013 -0.00013 2.61065 R11 2.03002 0.00002 0.00000 0.00009 0.00009 2.03011 R12 2.02945 0.00000 0.00000 -0.00006 -0.00006 2.02939 R13 2.61038 0.00000 0.00000 0.00013 0.00013 2.61052 R14 2.03412 -0.00004 0.00000 -0.00007 -0.00007 2.03405 R15 2.03001 0.00000 0.00000 0.00006 0.00006 2.03007 R16 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02945 A1 1.80433 -0.00003 0.00000 0.00014 0.00014 1.80447 A2 2.08845 0.00001 0.00000 -0.00036 -0.00035 2.08810 A3 2.07419 0.00000 0.00000 0.00038 0.00038 2.07457 A4 1.76344 0.00003 0.00000 0.00044 0.00044 1.76388 A5 1.59570 -0.00003 0.00000 -0.00075 -0.00075 1.59494 A6 2.00156 0.00001 0.00000 0.00006 0.00006 2.00162 A7 2.12316 0.00008 0.00000 0.00072 0.00072 2.12388 A8 2.05026 -0.00005 0.00000 -0.00038 -0.00038 2.04988 A9 2.05012 -0.00003 0.00000 -0.00001 -0.00001 2.05011 A10 1.80495 -0.00001 0.00000 -0.00054 -0.00055 1.80441 A11 2.08794 -0.00001 0.00000 0.00030 0.00030 2.08824 A12 2.07424 0.00001 0.00000 0.00029 0.00029 2.07453 A13 1.76379 0.00004 0.00000 -0.00008 -0.00008 1.76371 A14 1.59559 -0.00001 0.00000 -0.00075 -0.00075 1.59484 A15 2.00158 0.00000 0.00000 0.00011 0.00010 2.00168 A16 1.80463 0.00001 0.00000 -0.00028 -0.00028 1.80435 A17 1.59590 0.00000 0.00000 -0.00089 -0.00089 1.59501 A18 1.76349 0.00003 0.00000 0.00018 0.00019 1.76368 A19 2.07412 0.00000 0.00000 0.00028 0.00028 2.07440 A20 2.08822 -0.00002 0.00000 0.00007 0.00007 2.08829 A21 2.00159 0.00000 0.00000 0.00014 0.00014 2.00172 A22 2.12362 0.00007 0.00000 0.00016 0.00015 2.12377 A23 2.05004 -0.00003 0.00000 0.00009 0.00009 2.05013 A24 2.05013 -0.00004 0.00000 -0.00007 -0.00007 2.05006 A25 1.80454 -0.00001 0.00000 -0.00024 -0.00024 1.80430 A26 1.59501 -0.00003 0.00000 0.00023 0.00023 1.59524 A27 1.76423 0.00002 0.00000 -0.00049 -0.00049 1.76375 A28 2.07480 0.00000 0.00000 -0.00040 -0.00040 2.07440 A29 2.08779 0.00000 0.00000 0.00048 0.00048 2.08827 A30 2.00147 0.00001 0.00000 0.00016 0.00016 2.00163 D1 1.13145 -0.00003 0.00000 -0.00160 -0.00160 1.12985 D2 -1.63666 -0.00003 0.00000 -0.00256 -0.00256 -1.63921 D3 3.07258 -0.00001 0.00000 -0.00111 -0.00111 3.07146 D4 0.30447 -0.00001 0.00000 -0.00207 -0.00207 0.30239 D5 -0.60025 0.00002 0.00000 -0.00091 -0.00091 -0.60117 D6 2.91482 0.00003 0.00000 -0.00187 -0.00187 2.91295 D7 -0.00313 0.00001 0.00000 0.00347 0.00347 0.00035 D8 -2.10023 0.00002 0.00000 0.00386 0.00386 -2.09637 D9 2.16735 0.00002 0.00000 0.00370 0.00370 2.17105 D10 -2.17392 0.00001 0.00000 0.00362 0.00362 -2.17029 D11 2.01217 0.00001 0.00000 0.00401 0.00401 2.01617 D12 -0.00344 0.00001 0.00000 0.00385 0.00385 0.00041 D13 2.09351 0.00000 0.00000 0.00368 0.00368 2.09719 D14 -0.00360 0.00001 0.00000 0.00407 0.00407 0.00047 D15 -2.01920 0.00001 0.00000 0.00391 0.00391 -2.01529 D16 -1.12895 0.00001 0.00000 -0.00107 -0.00107 -1.13002 D17 -3.07071 -0.00003 0.00000 -0.00072 -0.00072 -3.07144 D18 0.60302 -0.00001 0.00000 -0.00219 -0.00219 0.60083 D19 1.63918 0.00000 0.00000 -0.00018 -0.00018 1.63900 D20 -0.30258 -0.00004 0.00000 0.00016 0.00016 -0.30241 D21 -2.91203 -0.00001 0.00000 -0.00130 -0.00130 -2.91333 D22 -0.00250 0.00000 0.00000 0.00251 0.00251 0.00001 D23 2.09418 0.00000 0.00000 0.00250 0.00250 2.09667 D24 -2.17317 0.00001 0.00000 0.00246 0.00246 -2.17071 D25 2.16813 0.00000 0.00000 0.00258 0.00258 2.17071 D26 -2.01838 0.00000 0.00000 0.00257 0.00257 -2.01581 D27 -0.00255 0.00001 0.00000 0.00254 0.00254 -0.00001 D28 -2.09926 0.00000 0.00000 0.00251 0.00251 -2.09675 D29 -0.00259 0.00000 0.00000 0.00250 0.00250 -0.00009 D30 2.01325 0.00000 0.00000 0.00246 0.00246 2.01571 D31 1.13114 -0.00001 0.00000 -0.00077 -0.00077 1.13037 D32 -1.63770 0.00001 0.00000 -0.00129 -0.00129 -1.63898 D33 -0.60097 -0.00001 0.00000 0.00036 0.00036 -0.60060 D34 2.91338 0.00001 0.00000 -0.00016 -0.00016 2.91323 D35 3.07243 0.00002 0.00000 -0.00070 -0.00070 3.07173 D36 0.30359 0.00004 0.00000 -0.00122 -0.00122 0.30238 D37 -1.12828 0.00001 0.00000 -0.00227 -0.00227 -1.13055 D38 0.60293 -0.00003 0.00000 -0.00226 -0.00226 0.60067 D39 -3.07023 0.00000 0.00000 -0.00172 -0.00172 -3.07195 D40 1.64053 -0.00001 0.00000 -0.00171 -0.00171 1.63882 D41 -2.91144 -0.00005 0.00000 -0.00171 -0.00171 -2.91315 D42 -0.30142 -0.00002 0.00000 -0.00117 -0.00117 -0.30258 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005770 0.001800 NO RMS Displacement 0.001963 0.001200 NO Predicted change in Energy=-3.877727D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707072 2.660484 0.118468 2 6 0 1.458221 1.513948 -0.053697 3 6 0 0.904807 0.352519 -0.557382 4 6 0 -0.518627 -0.207668 0.939349 5 6 0 -0.390630 0.786276 1.890258 6 6 0 -0.716643 2.100139 1.614913 7 1 0 1.153979 3.525010 0.572648 8 1 0 2.364638 1.423843 0.519760 9 1 0 0.278729 0.602920 2.713008 10 1 0 -1.535287 2.302624 0.949430 11 1 0 -0.544119 2.857040 2.356991 12 1 0 -0.076852 2.877106 -0.583333 13 1 0 1.501992 -0.538060 -0.617162 14 1 0 0.132908 0.425914 -1.300947 15 1 0 -1.325014 -0.147753 0.232067 16 1 0 -0.195315 -1.206009 1.167520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381452 0.000000 3 C 2.413001 1.381623 0.000000 4 C 3.225288 2.803219 2.140136 0.000000 5 C 2.803006 2.779697 2.803077 1.381498 0.000000 6 C 2.140163 2.803197 3.225236 2.412794 1.381425 7 H 1.073970 2.128202 3.376945 4.106699 3.409190 8 H 2.106618 1.076366 2.106912 3.339327 3.142651 9 H 3.338965 3.142584 3.339181 2.106822 1.076374 10 H 2.418002 3.254130 3.468061 2.708369 2.120072 11 H 2.571983 3.409498 4.106773 3.376803 2.128254 12 H 1.074237 2.120180 2.708850 3.468366 3.254025 13 H 3.376941 2.128414 1.073934 2.571924 3.409258 14 H 2.708820 2.120355 1.074292 2.417613 3.253881 15 H 3.468209 3.254122 2.417769 1.074289 2.120160 16 H 4.106651 3.409358 2.571880 1.073908 2.128309 6 7 8 9 10 6 C 0.000000 7 H 2.572120 0.000000 8 H 3.339315 2.425571 0.000000 9 H 2.106714 3.726368 3.136123 0.000000 10 H 1.074266 2.977977 4.020732 3.047927 0.000000 11 H 1.073938 2.552175 3.726974 2.425878 1.808597 12 H 2.417705 1.808595 3.047895 4.020476 2.192356 13 H 4.106653 4.247976 2.426069 3.726693 4.443958 14 H 3.467998 3.762624 3.048189 4.020501 3.371811 15 H 2.708395 4.444164 4.020723 3.048044 2.561868 16 H 3.376768 4.955504 3.726805 2.426000 3.762126 11 12 13 14 15 11 H 0.000000 12 H 2.977288 0.000000 13 H 4.955690 3.762613 0.000000 14 H 4.444013 2.562677 1.808646 0.000000 15 H 3.762165 3.372323 2.977499 2.191978 0.000000 16 H 4.247926 4.444250 2.551882 2.977286 1.808646 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 -1.070158 1.206385 0.178295 2 6 0 -1.389960 -0.000085 -0.413793 3 6 0 -1.069912 -1.206616 0.178435 4 6 0 1.070224 -1.206341 0.178217 5 6 0 1.389738 0.000184 -0.414019 6 6 0 1.070005 1.206453 0.178453 7 1 0 -1.276229 2.123816 -0.340614 8 1 0 -1.568298 -0.000007 -1.475283 9 1 0 1.567824 0.000357 -1.475558 10 1 0 1.096181 1.280879 1.249817 11 1 0 1.275946 2.124106 -0.340049 12 1 0 -1.096175 1.281311 1.249600 13 1 0 -1.275739 -2.124160 -0.340297 14 1 0 -1.095625 -1.281366 1.249814 15 1 0 1.096352 -1.280990 1.249591 16 1 0 1.276143 -2.123820 -0.340538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345242 3.7583060 2.3798882 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 228.8211488780 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000060 -0.000800 Ang= -0.09 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) = -231.602802266 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.000010958 -0.000007458 0.000011432 2 6 -0.000038846 -0.000077114 -0.000133160 3 6 -0.000003168 0.000122570 0.000098746 4 6 0.000039162 0.000078504 -0.000026083 5 6 -0.000109053 -0.000053633 0.000028910 6 6 0.000013915 -0.000002368 -0.000005689 7 1 0.000003980 -0.000019094 -0.000031519 8 1 -0.000033932 -0.000040536 0.000040619 9 1 0.000045377 0.000009816 -0.000048463 10 1 0.000024934 -0.000001191 -0.000006713 11 1 -0.000012216 -0.000019303 0.000014811 12 1 -0.000008903 -0.000014294 0.000000809 13 1 0.000026871 0.000025923 -0.000026070 14 1 0.000039269 0.000015710 0.000020857 15 1 0.000024198 -0.000002302 0.000028179 16 1 -0.000022546 -0.000015233 0.000033334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133160 RMS 0.000044263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190532 RMS 0.000026597 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 18 19 20 21 22 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 --- -0.07647 0.00316 0.01173 0.01705 0.01988 Eigenvalues --- 0.02638 0.03399 0.04037 0.05213 0.06104 Eigenvalues --- 0.06298 0.06445 0.06642 0.06796 0.07360 Eigenvalues --- 0.07743 0.07826 0.08278 0.08589 0.08755 Eigenvalues --- 0.10075 0.10395 0.12955 0.14974 0.15322 Eigenvalues --- 0.15766 0.19247 0.24425 0.34420 0.34436 Eigenvalues --- 0.34437 0.34441 0.34441 0.34518 0.34565 Eigenvalues --- 0.34617 0.34949 0.36297 0.38785 0.40810 Eigenvalues --- 0.45679 0.481981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 D21 1 0.60593 -0.50907 -0.18857 -0.18468 -0.14916 D4 D42 D34 D18 D3 1 0.14365 -0.13137 0.12270 -0.11818 0.11309 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05606 0.11245 0.00003 -0.07647 2 R2 -0.58371 -0.50907 -0.00001 0.00316 3 R3 0.00551 -0.00366 -0.00002 0.01173 4 R4 0.00446 0.01103 -0.00004 0.01705 5 R5 -0.04674 -0.18857 -0.00001 0.01988 6 R6 0.00131 -0.00264 -0.00003 0.02638 7 R7 0.57860 0.60593 0.00000 0.03399 8 R8 -0.00224 -0.00845 -0.00001 0.04037 9 R9 -0.00124 -0.00298 0.00000 0.05213 10 R10 -0.04709 -0.18468 0.00002 0.06104 11 R11 -0.00124 -0.00354 0.00000 0.06298 12 R12 -0.00224 -0.00681 -0.00001 0.06445 13 R13 0.05041 0.11170 -0.00001 0.06642 14 R14 0.00131 -0.00096 0.00002 0.06796 15 R15 0.00445 0.00942 -0.00001 0.07360 16 R16 0.00552 -0.00210 0.00000 0.07743 17 A1 0.11085 0.09704 0.00003 0.07826 18 A2 -0.04934 -0.04291 -0.00001 0.08278 19 A3 -0.00467 -0.03668 -0.00001 0.08589 20 A4 0.04717 0.01736 -0.00001 0.08755 21 A5 -0.01250 0.06628 -0.00001 0.10075 22 A6 -0.02197 -0.01275 -0.00001 0.10395 23 A7 0.00158 0.01028 0.00006 0.12955 24 A8 -0.00352 -0.01090 -0.00001 0.14974 25 A9 0.00746 -0.00882 -0.00003 0.15322 26 A10 -0.12006 -0.09488 0.00001 0.15766 27 A11 0.04563 0.03624 0.00000 0.19247 28 A12 0.00967 0.03110 0.00000 0.24425 29 A13 -0.04076 0.01239 0.00000 0.34420 30 A14 0.01784 -0.10002 0.00000 0.34436 31 A15 0.01982 0.02563 0.00001 0.34437 32 A16 -0.12107 -0.10167 0.00000 0.34441 33 A17 0.01431 -0.09474 0.00000 0.34441 34 A18 -0.03639 0.01884 -0.00002 0.34518 35 A19 0.01461 0.04255 0.00002 0.34565 36 A20 0.04096 0.02251 -0.00001 0.34617 37 A21 0.01987 0.02645 -0.00005 0.34949 38 A22 0.00618 0.02526 0.00001 0.36297 39 A23 0.00628 -0.01280 -0.00009 0.38785 40 A24 -0.00741 -0.01903 0.00005 0.40810 41 A25 0.08741 0.09098 0.00005 0.45679 42 A26 0.01350 0.07003 -0.00019 0.48198 43 A27 0.04395 0.02406 0.000001000.00000 44 A28 -0.01299 -0.02267 0.000001000.00000 45 A29 -0.04115 -0.05895 0.000001000.00000 46 A30 -0.02082 -0.01182 0.000001000.00000 47 D1 0.06728 0.04370 0.000001000.00000 48 D2 0.04909 0.07426 0.000001000.00000 49 D3 0.18044 0.11309 0.000001000.00000 50 D4 0.16225 0.14365 0.000001000.00000 51 D5 0.01752 -0.08088 0.000001000.00000 52 D6 -0.00067 -0.05032 0.000001000.00000 53 D7 0.00223 -0.00172 0.000001000.00000 54 D8 -0.00269 -0.01350 0.000001000.00000 55 D9 0.01031 -0.02024 0.000001000.00000 56 D10 -0.00756 -0.00050 0.000001000.00000 57 D11 -0.01248 -0.01228 0.000001000.00000 58 D12 0.00051 -0.01902 0.000001000.00000 59 D13 0.01217 -0.00462 0.000001000.00000 60 D14 0.00725 -0.01640 0.000001000.00000 61 D15 0.02025 -0.02315 0.000001000.00000 62 D16 0.04941 0.04706 0.000001000.00000 63 D17 0.16284 0.08108 0.000001000.00000 64 D18 0.00217 -0.11818 0.000001000.00000 65 D19 0.06537 0.01608 0.000001000.00000 66 D20 0.17880 0.05010 0.000001000.00000 67 D21 0.01813 -0.14916 0.000001000.00000 68 D22 -0.00426 0.01486 0.000001000.00000 69 D23 -0.00501 0.01489 0.000001000.00000 70 D24 0.01427 0.02269 0.000001000.00000 71 D25 -0.01908 0.02215 0.000001000.00000 72 D26 -0.01984 0.02218 0.000001000.00000 73 D27 -0.00055 0.02999 0.000001000.00000 74 D28 0.00043 0.02714 0.000001000.00000 75 D29 -0.00032 0.02717 0.000001000.00000 76 D30 0.01897 0.03497 0.000001000.00000 77 D31 -0.02088 -0.06072 0.000001000.00000 78 D32 -0.03454 -0.03651 0.000001000.00000 79 D33 0.02951 0.09849 0.000001000.00000 80 D34 0.01585 0.12270 0.000001000.00000 81 D35 -0.13182 -0.09802 0.000001000.00000 82 D36 -0.14547 -0.07381 0.000001000.00000 83 D37 -0.08415 -0.04258 0.000001000.00000 84 D38 -0.02024 0.08745 0.000001000.00000 85 D39 -0.18074 -0.10842 0.000001000.00000 86 D40 -0.06771 -0.06552 0.000001000.00000 87 D41 -0.00380 0.06451 0.000001000.00000 88 D42 -0.16430 -0.13137 0.000001000.00000 RFO step: Lambda0=1.519771649D-08 Lambda=-3.54508362D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040310 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 -0.00004 0.00000 -0.00011 -0.00011 2.61046 R2 4.04432 0.00001 0.00000 -0.00032 -0.00032 4.04400 R3 2.02951 -0.00003 0.00000 -0.00007 -0.00007 2.02944 R4 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R5 2.61089 -0.00019 0.00000 -0.00026 -0.00026 2.61063 R6 2.03404 0.00000 0.00000 0.00003 0.00003 2.03407 R7 4.04427 0.00000 0.00000 -0.00088 -0.00088 4.04339 R8 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R9 2.03012 -0.00004 0.00000 -0.00010 -0.00010 2.03002 R10 2.61065 -0.00008 0.00000 0.00001 0.00001 2.61066 R11 2.03011 -0.00004 0.00000 -0.00008 -0.00008 2.03004 R12 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R13 2.61052 -0.00003 0.00000 -0.00004 -0.00004 2.61048 R14 2.03405 -0.00001 0.00000 0.00000 0.00000 2.03405 R15 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03003 R16 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 A1 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A2 2.08810 -0.00001 0.00000 -0.00006 -0.00006 2.08803 A3 2.07457 0.00000 0.00000 -0.00006 -0.00006 2.07451 A4 1.76388 0.00001 0.00000 0.00005 0.00005 1.76393 A5 1.59494 0.00000 0.00000 0.00025 0.00025 1.59519 A6 2.00162 0.00000 0.00000 0.00000 0.00000 2.00162 A7 2.12388 0.00000 0.00000 -0.00010 -0.00010 2.12378 A8 2.04988 0.00002 0.00000 0.00007 0.00007 2.04995 A9 2.05011 -0.00003 0.00000 -0.00018 -0.00018 2.04993 A10 1.80441 0.00002 0.00000 0.00014 0.00014 1.80454 A11 2.08824 -0.00002 0.00000 -0.00024 -0.00024 2.08800 A12 2.07453 -0.00001 0.00000 -0.00011 -0.00012 2.07442 A13 1.76371 0.00002 0.00000 0.00029 0.00029 1.76400 A14 1.59484 0.00001 0.00000 0.00035 0.00035 1.59520 A15 2.00168 0.00001 0.00000 -0.00003 -0.00003 2.00165 A16 1.80435 0.00000 0.00000 0.00015 0.00015 1.80450 A17 1.59501 0.00000 0.00000 0.00025 0.00025 1.59526 A18 1.76368 0.00003 0.00000 0.00023 0.00023 1.76391 A19 2.07440 0.00000 0.00000 -0.00022 -0.00022 2.07419 A20 2.08829 -0.00001 0.00000 -0.00002 -0.00002 2.08827 A21 2.00172 0.00000 0.00000 -0.00009 -0.00009 2.00163 A22 2.12377 -0.00001 0.00000 -0.00023 -0.00023 2.12354 A23 2.05013 -0.00001 0.00000 -0.00008 -0.00008 2.05005 A24 2.05006 0.00001 0.00000 -0.00002 -0.00002 2.05004 A25 1.80430 0.00000 0.00000 0.00011 0.00011 1.80442 A26 1.59524 -0.00002 0.00000 -0.00005 -0.00005 1.59519 A27 1.76375 0.00002 0.00000 0.00024 0.00024 1.76398 A28 2.07440 0.00001 0.00000 -0.00007 -0.00007 2.07432 A29 2.08827 -0.00001 0.00000 -0.00005 -0.00005 2.08822 A30 2.00163 0.00001 0.00000 -0.00003 -0.00003 2.00160 D1 1.12985 0.00000 0.00000 0.00021 0.00021 1.13007 D2 -1.63921 0.00002 0.00000 0.00086 0.00087 -1.63835 D3 3.07146 0.00001 0.00000 0.00021 0.00021 3.07167 D4 0.30239 0.00003 0.00000 0.00086 0.00086 0.30326 D5 -0.60117 0.00000 0.00000 -0.00003 -0.00003 -0.60120 D6 2.91295 0.00002 0.00000 0.00062 0.00062 2.91357 D7 0.00035 0.00000 0.00000 -0.00047 -0.00047 -0.00013 D8 -2.09637 0.00000 0.00000 -0.00040 -0.00040 -2.09677 D9 2.17105 0.00000 0.00000 -0.00038 -0.00038 2.17067 D10 -2.17029 0.00000 0.00000 -0.00041 -0.00041 -2.17070 D11 2.01617 0.00000 0.00000 -0.00033 -0.00033 2.01584 D12 0.00041 0.00000 0.00000 -0.00031 -0.00031 0.00010 D13 2.09719 0.00000 0.00000 -0.00047 -0.00047 2.09672 D14 0.00047 0.00000 0.00000 -0.00039 -0.00039 0.00008 D15 -2.01529 -0.00001 0.00000 -0.00038 -0.00038 -2.01567 D16 -1.13002 0.00000 0.00000 0.00021 0.00021 -1.12982 D17 -3.07144 -0.00003 0.00000 -0.00014 -0.00014 -3.07158 D18 0.60083 0.00002 0.00000 0.00067 0.00067 0.60150 D19 1.63900 -0.00001 0.00000 -0.00040 -0.00040 1.63860 D20 -0.30241 -0.00004 0.00000 -0.00074 -0.00074 -0.30316 D21 -2.91333 0.00001 0.00000 0.00006 0.00006 -2.91327 D22 0.00001 0.00000 0.00000 -0.00050 -0.00050 -0.00049 D23 2.09667 0.00000 0.00000 -0.00063 -0.00063 2.09604 D24 -2.17071 0.00001 0.00000 -0.00064 -0.00064 -2.17136 D25 2.17071 -0.00001 0.00000 -0.00059 -0.00059 2.17012 D26 -2.01581 -0.00001 0.00000 -0.00072 -0.00072 -2.01653 D27 -0.00001 0.00000 0.00000 -0.00073 -0.00073 -0.00074 D28 -2.09675 0.00000 0.00000 -0.00051 -0.00051 -2.09726 D29 -0.00009 0.00000 0.00000 -0.00064 -0.00064 -0.00072 D30 2.01571 0.00001 0.00000 -0.00065 -0.00065 2.01507 D31 1.13037 -0.00001 0.00000 0.00008 0.00008 1.13045 D32 -1.63898 0.00001 0.00000 0.00111 0.00111 -1.63788 D33 -0.60060 -0.00002 0.00000 -0.00023 -0.00023 -0.60084 D34 2.91323 0.00001 0.00000 0.00079 0.00079 2.91402 D35 3.07173 0.00001 0.00000 0.00048 0.00048 3.07221 D36 0.30238 0.00004 0.00000 0.00150 0.00150 0.30387 D37 -1.13055 0.00002 0.00000 0.00045 0.00045 -1.13010 D38 0.60067 0.00000 0.00000 0.00043 0.00043 0.60110 D39 -3.07195 0.00000 0.00000 0.00010 0.00010 -3.07185 D40 1.63882 -0.00001 0.00000 -0.00058 -0.00058 1.63824 D41 -2.91315 -0.00003 0.00000 -0.00060 -0.00060 -2.91375 D42 -0.30258 -0.00003 0.00000 -0.00093 -0.00093 -0.30352 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001265 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-1.696560D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1402 3.5878 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.074 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3816 1.5042 1.3335 -DE/DX = -0.0002 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 1.5481 3.362 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3887 51.8484 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6391 121.8701 112.9112 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8643 121.6516 113.0432 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0629 96.8549 111.4155 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3834 122.3134 112.9151 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6845 116.4778 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6894 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4495 118.9815 115.7271 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4624 115.7271 118.9815 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3848 100.0 61.0378 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6473 112.9112 121.8701 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8621 113.0432 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.053 111.4155 98.0317 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3779 112.9151 111.956 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6879 106.6601 116.4778 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3817 100.0 61.0378 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3873 112.9151 111.956 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0512 111.4155 98.0317 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8546 113.0432 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6502 112.9112 121.8701 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6904 106.6601 116.4778 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6832 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4638 115.7271 118.9815 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4599 118.9815 115.7271 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.379 58.5519 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4006 113.8847 112.9151 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0552 98.5178 111.4155 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8542 121.6516 113.0432 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6488 121.8701 112.9112 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.685 116.4778 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7359 107.6038 118.5281 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.92 -71.576 -60.6754 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9819 179.564 -122.9796 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3259 0.3843 57.8168 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4444 -0.714 -1.7805 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.8997 -179.8938 179.016 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0199 1.9806 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1131 -111.7167 -120.4014 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3921 124.2713 119.5895 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3487 -123.5985 -119.5895 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5183 122.7043 120.009 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0235 -1.3078 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1599 109.0011 120.4014 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0269 -4.6962 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4679 -128.7082 -120.009 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7455 -133.2013 -98.5416 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9804 108.3065 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4251 -12.8926 0.714 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9079 46.0022 80.6381 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3271 -72.49 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9215 166.3109 179.8938 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0005 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1305 120.4014 115.0587 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3726 -119.5895 -122.0966 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3726 119.5895 122.0966 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4974 -120.009 -122.8446 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0006 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.135 -120.4014 -115.0587 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.005 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4918 120.009 122.8446 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7654 118.5281 98.5416 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9069 -60.6754 -80.6381 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4121 -1.7805 -0.714 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9156 179.016 -179.8938 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9972 -122.9796 179.564 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3249 57.8168 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7756 -99.6879 -118.5281 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4159 0.714 1.7805 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0098 -179.564 122.9796 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8975 79.4918 60.6754 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9109 179.8938 -179.016 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3367 -0.3843 -57.8168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707072 2.660484 0.118468 2 6 0 1.458221 1.513948 -0.053697 3 6 0 0.904807 0.352519 -0.557382 4 6 0 -0.518627 -0.207668 0.939349 5 6 0 -0.390630 0.786276 1.890258 6 6 0 -0.716643 2.100139 1.614913 7 1 0 1.153979 3.525010 0.572648 8 1 0 2.364638 1.423843 0.519760 9 1 0 0.278729 0.602920 2.713008 10 1 0 -1.535287 2.302624 0.949430 11 1 0 -0.544119 2.857040 2.356991 12 1 0 -0.076852 2.877106 -0.583333 13 1 0 1.501992 -0.538060 -0.617162 14 1 0 0.132908 0.425914 -1.300947 15 1 0 -1.325014 -0.147753 0.232067 16 1 0 -0.195315 -1.206009 1.167520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381452 0.000000 3 C 2.413001 1.381623 0.000000 4 C 3.225288 2.803219 2.140136 0.000000 5 C 2.803006 2.779697 2.803077 1.381498 0.000000 6 C 2.140163 2.803197 3.225236 2.412794 1.381425 7 H 1.073970 2.128202 3.376945 4.106699 3.409190 8 H 2.106618 1.076366 2.106912 3.339327 3.142651 9 H 3.338965 3.142584 3.339181 2.106822 1.076374 10 H 2.418002 3.254130 3.468061 2.708369 2.120072 11 H 2.571983 3.409498 4.106773 3.376803 2.128254 12 H 1.074237 2.120180 2.708850 3.468366 3.254025 13 H 3.376941 2.128414 1.073934 2.571924 3.409258 14 H 2.708820 2.120355 1.074292 2.417613 3.253881 15 H 3.468209 3.254122 2.417769 1.074289 2.120160 16 H 4.106651 3.409358 2.571880 1.073908 2.128309 6 7 8 9 10 6 C 0.000000 7 H 2.572120 0.000000 8 H 3.339315 2.425571 0.000000 9 H 2.106714 3.726368 3.136123 0.000000 10 H 1.074266 2.977977 4.020732 3.047927 0.000000 11 H 1.073938 2.552175 3.726974 2.425878 1.808597 12 H 2.417705 1.808595 3.047895 4.020476 2.192356 13 H 4.106653 4.247976 2.426069 3.726693 4.443958 14 H 3.467998 3.762624 3.048189 4.020501 3.371811 15 H 2.708395 4.444164 4.020723 3.048044 2.561868 16 H 3.376768 4.955504 3.726805 2.426000 3.762126 11 12 13 14 15 11 H 0.000000 12 H 2.977288 0.000000 13 H 4.955690 3.762613 0.000000 14 H 4.444013 2.562677 1.808646 0.000000 15 H 3.762165 3.372323 2.977499 2.191978 0.000000 16 H 4.247926 4.444250 2.551882 2.977286 1.808646 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 -1.070158 1.206385 0.178295 2 6 0 -1.389960 -0.000085 -0.413793 3 6 0 -1.069912 -1.206616 0.178435 4 6 0 1.070224 -1.206341 0.178217 5 6 0 1.389738 0.000184 -0.414019 6 6 0 1.070005 1.206453 0.178453 7 1 0 -1.276229 2.123816 -0.340614 8 1 0 -1.568298 -0.000007 -1.475283 9 1 0 1.567824 0.000357 -1.475558 10 1 0 1.096181 1.280879 1.249817 11 1 0 1.275946 2.124106 -0.340049 12 1 0 -1.096175 1.281311 1.249600 13 1 0 -1.275739 -2.124160 -0.340297 14 1 0 -1.095625 -1.281366 1.249814 15 1 0 1.096352 -1.280990 1.249591 16 1 0 1.276143 -2.123820 -0.340538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345242 3.7583060 2.3798882 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09233 -1.03906 -0.94465 -0.87852 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66471 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52294 -0.50444 -0.48510 Alpha occ. eigenvalues -- -0.47665 -0.31342 -0.29212 Alpha virt. eigenvalues -- 0.14566 0.17062 0.26437 0.28744 0.30574 Alpha virt. eigenvalues -- 0.31833 0.34066 0.35698 0.37644 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43027 0.48111 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63302 0.84103 0.87181 0.96814 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00484 1.01019 1.07034 Alpha virt. eigenvalues -- 1.08300 1.09466 1.12977 1.16184 1.18653 Alpha virt. eigenvalues -- 1.25683 1.25795 1.31740 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36838 1.37300 1.37364 1.40834 1.41332 Alpha virt. eigenvalues -- 1.43862 1.46697 1.47397 1.61229 1.78566 Alpha virt. eigenvalues -- 1.84882 1.86645 1.97382 2.11079 2.63443 Alpha virt. eigenvalues -- 2.69558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342029 0.439245 -0.105747 -0.020009 -0.032982 0.081142 2 C 0.439245 5.281900 0.439252 -0.032971 -0.085994 -0.032977 3 C -0.105747 0.439252 5.341968 0.081210 -0.032979 -0.020011 4 C -0.020009 -0.032971 0.081210 5.342047 0.439214 -0.105800 5 C -0.032982 -0.085994 -0.032979 0.439214 5.281947 0.439246 6 C 0.081142 -0.032977 -0.020011 -0.105800 0.439246 5.342052 7 H 0.392450 -0.044231 0.003244 0.000121 0.000418 -0.009489 8 H -0.043464 0.407754 -0.043422 0.000472 -0.000296 0.000473 9 H 0.000472 -0.000296 0.000472 -0.043422 0.407746 -0.043435 10 H -0.016273 -0.000076 0.000332 0.000914 -0.054314 0.395208 11 H -0.009492 0.000418 0.000121 0.003245 -0.044218 0.392452 12 H 0.395193 -0.054284 0.000914 0.000331 -0.000078 -0.016281 13 H 0.003243 -0.044204 0.392430 -0.009496 0.000419 0.000121 14 H 0.000918 -0.054274 0.395182 -0.016291 -0.000076 0.000332 15 H 0.000332 -0.000076 -0.016285 0.395202 -0.054305 0.000916 16 H 0.000121 0.000418 -0.009496 0.392448 -0.044212 0.003244 7 8 9 10 11 12 1 C 0.392450 -0.043464 0.000472 -0.016273 -0.009492 0.395193 2 C -0.044231 0.407754 -0.000296 -0.000076 0.000418 -0.054284 3 C 0.003244 -0.043422 0.000472 0.000332 0.000121 0.000914 4 C 0.000121 0.000472 -0.043422 0.000914 0.003245 0.000331 5 C 0.000418 -0.000296 0.407746 -0.054314 -0.044218 -0.000078 6 C -0.009489 0.000473 -0.043435 0.395208 0.392452 -0.016281 7 H 0.468370 -0.002369 -0.000007 0.000227 -0.000080 -0.023488 8 H -0.002369 0.469675 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469631 0.002372 -0.002366 -0.000006 10 H 0.000227 -0.000006 0.002372 0.477421 -0.023486 -0.001576 11 H -0.000080 -0.000007 -0.002366 -0.023486 0.468331 0.000226 12 H -0.023488 0.002372 -0.000006 -0.001576 0.000226 0.477395 13 H -0.000059 -0.002363 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002370 -0.000006 -0.000069 -0.000004 0.001741 15 H -0.000004 -0.000006 0.002371 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003243 0.000918 0.000332 0.000121 2 C -0.044204 -0.054274 -0.000076 0.000418 3 C 0.392430 0.395182 -0.016285 -0.009496 4 C -0.009496 -0.016291 0.395202 0.392448 5 C 0.000419 -0.000076 -0.054305 -0.044212 6 C 0.000121 0.000332 0.000916 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002363 0.002370 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002371 -0.002364 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001741 -0.000069 -0.000004 13 H 0.468334 -0.023484 0.000227 -0.000081 14 H -0.023484 0.477404 -0.001578 0.000227 15 H 0.000227 -0.001578 0.477412 -0.023479 16 H -0.000081 0.000227 -0.023479 0.468311 Mulliken charges: 1 1 C -0.427177 2 C -0.219603 3 C -0.427186 4 C -0.427214 5 C -0.219536 6 C -0.427193 7 H 0.214927 8 H 0.208785 9 H 0.208804 10 H 0.217619 11 H 0.214950 12 H 0.217643 13 H 0.214954 14 H 0.217637 15 H 0.217627 16 H 0.214962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005393 2 C -0.010819 3 C 0.005406 4 C 0.005375 5 C -0.010732 6 C 0.005376 Electronic spatial extent (au): = 587.8533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -0.0002 Z= 0.1581 Tot= 0.1581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8218 YY= -35.7139 ZZ= -36.1429 XY= -0.0007 XZ= 0.0011 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9289 YY= 3.1790 ZZ= 2.7499 XY= -0.0007 XZ= 0.0011 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0048 YYY= -0.0018 ZZZ= 1.4143 XYY= 0.0011 XXY= 0.0023 XXZ= -2.2576 XZZ= 0.0013 YZZ= 0.0003 YYZ= -1.4204 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2231 YYYY= -307.7968 ZZZZ= -89.1372 XXXY= -0.0056 XXXZ= 0.0072 YYYX= 0.0010 YYYZ= 0.0019 ZZZX= 0.0012 ZZZY= -0.0013 XXYY= -116.5008 XXZZ= -75.9923 YYZZ= -68.2332 XXYZ= 0.0005 YYXZ= 0.0007 ZZXY= -0.0019 N-N= 2.288211488780D+02 E-N=-9.959872308656D+02 KE= 2.312124795919D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C6H10|XZ7013|07-Dec-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,0.7070717544,2.6604838946,0.1184676628|C,1.4582209241,1.5139480245 ,-0.0536971718|C,0.9048068709,0.3525191291,-0.5573822699|C,-0.51862746 26,-0.2076684503,0.939349401|C,-0.390630149,0.7862761683,1.8902575647| C,-0.7166426926,2.1001394827,1.6149133991|H,1.1539788568,3.5250104506, 0.5726475816|H,2.3646377596,1.4238430337,0.5197603219|H,0.2787293674,0 .602919945,2.7130082756|H,-1.53528712,2.3026235449,0.9494296937|H,-0.5 441185965,2.8570404426,2.3569908314|H,-0.0768520245,2.8771064807,-0.58 33327652|H,1.5019924747,-0.5380598796,-0.6171619512|H,0.1329082025,0.4 259138223,-1.3009470101|H,-1.3250143813,-0.1477533319,0.2320674533|H,- 0.1953148437,-1.2060093471,1.167520303||Version=EM64W-G09RevD.01|State =1-A|HF=-231.6028023|RMSD=7.392e-009|RMSF=4.426e-005|Dipole=-0.04638,0 .0078739,-0.0407193|Quadrupole=-0.8076065,1.894014,-1.0864076,-1.14845 26,2.9940209,1.2670011|PG=C01 [X(C6H10)]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:27:14 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7070717544,2.6604838946,0.1184676628 C,0,1.4582209241,1.5139480245,-0.0536971718 C,0,0.9048068709,0.3525191291,-0.5573822699 C,0,-0.5186274626,-0.2076684503,0.939349401 C,0,-0.390630149,0.7862761683,1.8902575647 C,0,-0.7166426926,2.1001394827,1.6149133991 H,0,1.1539788568,3.5250104506,0.5726475816 H,0,2.3646377596,1.4238430337,0.5197603219 H,0,0.2787293674,0.602919945,2.7130082756 H,0,-1.53528712,2.3026235449,0.9494296937 H,0,-0.5441185965,2.8570404426,2.3569908314 H,0,-0.0768520245,2.8771064807,-0.5833327652 H,0,1.5019924747,-0.5380598796,-0.6171619512 H,0,0.1329082025,0.4259138223,-1.3009470101 H,0,-1.3250143813,-0.1477533319,0.2320674533 H,0,-0.1953148437,-1.2060093471,1.167520303 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3816 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3887 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6391 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8643 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0629 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3834 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6845 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6894 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4495 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4624 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3848 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6473 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8621 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.053 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3779 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6879 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3817 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3873 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0512 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8546 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6502 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6904 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6832 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4638 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4599 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.379 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4006 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0552 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8542 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6488 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.685 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7359 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.92 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9819 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3259 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4444 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.8997 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0199 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1131 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3921 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3487 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5183 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0235 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1599 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0269 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4679 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7455 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9804 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4251 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9079 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3271 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9215 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0005 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1305 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3726 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3726 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4974 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0006 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.135 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.005 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4918 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7654 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9069 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4121 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9156 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9972 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3249 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7756 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4159 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0098 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8975 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9109 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3367 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707072 2.660484 0.118468 2 6 0 1.458221 1.513948 -0.053697 3 6 0 0.904807 0.352519 -0.557382 4 6 0 -0.518627 -0.207668 0.939349 5 6 0 -0.390630 0.786276 1.890258 6 6 0 -0.716643 2.100139 1.614913 7 1 0 1.153979 3.525010 0.572648 8 1 0 2.364638 1.423843 0.519760 9 1 0 0.278729 0.602920 2.713008 10 1 0 -1.535287 2.302624 0.949430 11 1 0 -0.544119 2.857040 2.356991 12 1 0 -0.076852 2.877106 -0.583333 13 1 0 1.501992 -0.538060 -0.617162 14 1 0 0.132908 0.425914 -1.300947 15 1 0 -1.325014 -0.147753 0.232067 16 1 0 -0.195315 -1.206009 1.167520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381452 0.000000 3 C 2.413001 1.381623 0.000000 4 C 3.225288 2.803219 2.140136 0.000000 5 C 2.803006 2.779697 2.803077 1.381498 0.000000 6 C 2.140163 2.803197 3.225236 2.412794 1.381425 7 H 1.073970 2.128202 3.376945 4.106699 3.409190 8 H 2.106618 1.076366 2.106912 3.339327 3.142651 9 H 3.338965 3.142584 3.339181 2.106822 1.076374 10 H 2.418002 3.254130 3.468061 2.708369 2.120072 11 H 2.571983 3.409498 4.106773 3.376803 2.128254 12 H 1.074237 2.120180 2.708850 3.468366 3.254025 13 H 3.376941 2.128414 1.073934 2.571924 3.409258 14 H 2.708820 2.120355 1.074292 2.417613 3.253881 15 H 3.468209 3.254122 2.417769 1.074289 2.120160 16 H 4.106651 3.409358 2.571880 1.073908 2.128309 6 7 8 9 10 6 C 0.000000 7 H 2.572120 0.000000 8 H 3.339315 2.425571 0.000000 9 H 2.106714 3.726368 3.136123 0.000000 10 H 1.074266 2.977977 4.020732 3.047927 0.000000 11 H 1.073938 2.552175 3.726974 2.425878 1.808597 12 H 2.417705 1.808595 3.047895 4.020476 2.192356 13 H 4.106653 4.247976 2.426069 3.726693 4.443958 14 H 3.467998 3.762624 3.048189 4.020501 3.371811 15 H 2.708395 4.444164 4.020723 3.048044 2.561868 16 H 3.376768 4.955504 3.726805 2.426000 3.762126 11 12 13 14 15 11 H 0.000000 12 H 2.977288 0.000000 13 H 4.955690 3.762613 0.000000 14 H 4.444013 2.562677 1.808646 0.000000 15 H 3.762165 3.372323 2.977499 2.191978 0.000000 16 H 4.247926 4.444250 2.551882 2.977286 1.808646 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 -1.070158 1.206385 0.178295 2 6 0 -1.389960 -0.000085 -0.413793 3 6 0 -1.069912 -1.206616 0.178435 4 6 0 1.070224 -1.206341 0.178217 5 6 0 1.389738 0.000184 -0.414019 6 6 0 1.070005 1.206453 0.178453 7 1 0 -1.276229 2.123816 -0.340614 8 1 0 -1.568298 -0.000007 -1.475283 9 1 0 1.567824 0.000357 -1.475558 10 1 0 1.096181 1.280879 1.249817 11 1 0 1.275946 2.124106 -0.340049 12 1 0 -1.096175 1.281311 1.249600 13 1 0 -1.275739 -2.124160 -0.340297 14 1 0 -1.095625 -1.281366 1.249814 15 1 0 1.096352 -1.280990 1.249591 16 1 0 1.276143 -2.123820 -0.340538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345242 3.7583060 2.3798882 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 228.8211488780 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\boatTS 321G 2.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) = -231.602802266 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -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= 8.25D-03 6.14D-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= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.90D-11 2.61D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-12 3.63D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.04D-14 4.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.61D-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= 4.44D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09233 -1.03906 -0.94465 -0.87852 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66471 -0.62738 -0.61202 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52294 -0.50444 -0.48510 Alpha occ. eigenvalues -- -0.47665 -0.31342 -0.29212 Alpha virt. eigenvalues -- 0.14566 0.17062 0.26437 0.28744 0.30574 Alpha virt. eigenvalues -- 0.31833 0.34066 0.35698 0.37644 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43027 0.48111 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63302 0.84103 0.87181 0.96814 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00484 1.01019 1.07034 Alpha virt. eigenvalues -- 1.08300 1.09466 1.12977 1.16184 1.18653 Alpha virt. eigenvalues -- 1.25683 1.25795 1.31740 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36838 1.37300 1.37364 1.40834 1.41332 Alpha virt. eigenvalues -- 1.43862 1.46697 1.47397 1.61229 1.78566 Alpha virt. eigenvalues -- 1.84882 1.86645 1.97382 2.11079 2.63443 Alpha virt. eigenvalues -- 2.69558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342028 0.439245 -0.105747 -0.020009 -0.032982 0.081142 2 C 0.439245 5.281900 0.439252 -0.032971 -0.085994 -0.032977 3 C -0.105747 0.439252 5.341968 0.081210 -0.032979 -0.020011 4 C -0.020009 -0.032971 0.081210 5.342047 0.439214 -0.105800 5 C -0.032982 -0.085994 -0.032979 0.439214 5.281947 0.439246 6 C 0.081142 -0.032977 -0.020011 -0.105800 0.439246 5.342052 7 H 0.392450 -0.044231 0.003244 0.000121 0.000418 -0.009489 8 H -0.043464 0.407754 -0.043422 0.000472 -0.000296 0.000473 9 H 0.000472 -0.000296 0.000472 -0.043422 0.407746 -0.043435 10 H -0.016273 -0.000076 0.000332 0.000914 -0.054314 0.395208 11 H -0.009492 0.000418 0.000121 0.003245 -0.044218 0.392452 12 H 0.395193 -0.054284 0.000914 0.000331 -0.000078 -0.016281 13 H 0.003243 -0.044204 0.392430 -0.009496 0.000419 0.000121 14 H 0.000918 -0.054274 0.395182 -0.016291 -0.000076 0.000332 15 H 0.000332 -0.000076 -0.016285 0.395202 -0.054305 0.000916 16 H 0.000121 0.000418 -0.009496 0.392448 -0.044212 0.003244 7 8 9 10 11 12 1 C 0.392450 -0.043464 0.000472 -0.016273 -0.009492 0.395193 2 C -0.044231 0.407754 -0.000296 -0.000076 0.000418 -0.054284 3 C 0.003244 -0.043422 0.000472 0.000332 0.000121 0.000914 4 C 0.000121 0.000472 -0.043422 0.000914 0.003245 0.000331 5 C 0.000418 -0.000296 0.407746 -0.054314 -0.044218 -0.000078 6 C -0.009489 0.000473 -0.043435 0.395208 0.392452 -0.016281 7 H 0.468370 -0.002369 -0.000007 0.000227 -0.000080 -0.023488 8 H -0.002369 0.469675 0.000041 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000041 0.469631 0.002372 -0.002366 -0.000006 10 H 0.000227 -0.000006 0.002372 0.477421 -0.023486 -0.001576 11 H -0.000080 -0.000007 -0.002366 -0.023486 0.468331 0.000226 12 H -0.023488 0.002372 -0.000006 -0.001576 0.000226 0.477395 13 H -0.000059 -0.002363 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002370 -0.000006 -0.000069 -0.000004 0.001741 15 H -0.000004 -0.000006 0.002371 0.001743 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003243 0.000918 0.000332 0.000121 2 C -0.044204 -0.054274 -0.000076 0.000418 3 C 0.392430 0.395182 -0.016285 -0.009496 4 C -0.009496 -0.016291 0.395202 0.392448 5 C 0.000419 -0.000076 -0.054305 -0.044212 6 C 0.000121 0.000332 0.000916 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002363 0.002370 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002371 -0.002364 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001741 -0.000069 -0.000004 13 H 0.468334 -0.023484 0.000227 -0.000081 14 H -0.023484 0.477405 -0.001578 0.000227 15 H 0.000227 -0.001578 0.477412 -0.023479 16 H -0.000081 0.000227 -0.023479 0.468311 Mulliken charges: 1 1 C -0.427177 2 C -0.219603 3 C -0.427185 4 C -0.427214 5 C -0.219537 6 C -0.427193 7 H 0.214927 8 H 0.208785 9 H 0.208804 10 H 0.217619 11 H 0.214950 12 H 0.217643 13 H 0.214954 14 H 0.217637 15 H 0.217628 16 H 0.214962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005393 2 C -0.010819 3 C 0.005406 4 C 0.005375 5 C -0.010732 6 C 0.005376 APT charges: 1 1 C 0.064364 2 C -0.168793 3 C 0.064363 4 C 0.064252 5 C -0.168718 6 C 0.064290 7 H 0.004889 8 H 0.022893 9 H 0.022905 10 H 0.003678 11 H 0.004934 12 H 0.003699 13 H 0.004912 14 H 0.003698 15 H 0.003694 16 H 0.004940 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072952 2 C -0.145900 3 C 0.072973 4 C 0.072886 5 C -0.145813 6 C 0.072902 Electronic spatial extent (au): = 587.8533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= -0.0002 Z= 0.1581 Tot= 0.1581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8218 YY= -35.7139 ZZ= -36.1429 XY= -0.0007 XZ= 0.0011 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9289 YY= 3.1790 ZZ= 2.7499 XY= -0.0007 XZ= 0.0011 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0048 YYY= -0.0018 ZZZ= 1.4143 XYY= 0.0011 XXY= 0.0023 XXZ= -2.2576 XZZ= 0.0013 YZZ= 0.0003 YYZ= -1.4204 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2231 YYYY= -307.7969 ZZZZ= -89.1372 XXXY= -0.0056 XXXZ= 0.0072 YYYX= 0.0010 YYYZ= 0.0019 ZZZX= 0.0012 ZZZY= -0.0013 XXYY= -116.5008 XXZZ= -75.9923 YYZZ= -68.2332 XXYZ= 0.0005 YYXZ= 0.0007 ZZXY= -0.0019 N-N= 2.288211488780D+02 E-N=-9.959872307252D+02 KE= 2.312124795491D+02 Exact polarizability: 63.759 0.000 74.249 0.003 0.000 50.332 Approx polarizability: 59.559 -0.001 74.171 0.003 0.000 47.591 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 --- -840.0454 -0.0004 0.0005 0.0005 2.4177 5.8500 Low frequencies --- 8.7553 155.4501 381.9785 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2375670 1.1535557 0.3266806 Diagonal vibrational hyperpolarizability: -0.0100135 -0.0264890 -0.5503647 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 -- -840.0454 155.4501 381.9785 Red. masses -- 8.4473 2.2251 5.3939 Frc consts -- 3.5121 0.0317 0.4637 IR Inten -- 1.5992 0.0000 0.0603 Raman Activ -- 27.0219 0.1949 42.2062 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3150 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 0.29 -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 -0.29 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 -- 395.2155 441.9313 459.3129 Red. masses -- 4.5463 2.1407 2.1470 Frc consts -- 0.4184 0.2463 0.2669 IR Inten -- 0.0000 12.1661 0.0427 Raman Activ -- 21.0993 18.1934 1.7782 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 0.06 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.13 0.00 0.13 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.07 -0.06 -0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.03 -0.05 5 6 0.00 -0.14 0.00 0.16 0.00 0.01 0.14 0.00 0.10 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.03 -0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.03 -0.03 -0.17 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.45 0.00 0.18 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.48 0.00 0.16 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 -0.19 0.16 -0.05 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.04 -0.02 -0.10 12 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 0.17 0.25 -0.07 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.03 0.03 -0.17 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 0.17 -0.25 -0.07 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 -0.19 -0.16 -0.05 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.04 0.02 -0.10 7 8 9 A A A Frequencies -- 459.8440 494.2571 858.5073 Red. masses -- 1.7226 1.8144 1.4369 Frc consts -- 0.2146 0.2611 0.6240 IR Inten -- 2.7468 0.0422 0.1304 Raman Activ -- 0.6565 8.2129 5.1489 Depolar (P) -- 0.7145 0.1983 0.7306 Depolar (U) -- 0.8335 0.3310 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 -0.05 0.09 -0.02 0.00 0.03 -0.01 2 6 -0.04 0.00 -0.11 0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.02 0.08 0.02 -0.05 -0.09 -0.02 0.00 -0.04 -0.01 4 6 0.01 -0.09 -0.03 0.05 -0.09 -0.02 0.00 -0.04 -0.01 5 6 -0.01 0.00 0.13 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.01 0.09 -0.03 0.05 0.09 -0.02 0.00 0.03 -0.01 7 1 -0.04 0.04 0.26 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 -0.18 0.00 -0.08 0.32 0.00 0.04 -0.23 0.00 0.07 9 1 -0.08 0.00 0.12 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 0.07 0.38 -0.05 0.12 0.32 -0.04 -0.21 -0.08 -0.01 11 1 -0.03 -0.04 -0.29 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 0.11 -0.34 0.04 -0.12 0.32 -0.04 0.22 -0.08 -0.01 13 1 -0.04 -0.04 0.26 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 0.11 0.34 0.04 -0.12 -0.32 -0.04 0.21 0.08 0.00 15 1 0.07 -0.38 -0.05 0.12 -0.32 -0.04 -0.21 0.08 0.00 16 1 -0.03 0.04 -0.29 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.3194 872.1095 886.2008 Red. masses -- 1.2609 1.4579 1.0879 Frc consts -- 0.5563 0.6533 0.5034 IR Inten -- 15.7343 71.7211 7.4893 Raman Activ -- 1.1248 6.2446 0.6358 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 0.29 -0.06 -0.04 -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 -0.01 13 1 0.29 -0.06 0.05 -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 -0.28 -0.06 0.05 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2604 1085.1894 1105.7925 Red. masses -- 1.2294 1.0423 1.8287 Frc consts -- 0.6975 0.7232 1.3174 IR Inten -- 0.0000 0.0000 2.6337 Raman Activ -- 0.7720 3.8258 7.1327 Depolar (P) -- 0.7500 0.7500 0.0492 Depolar (U) -- 0.8571 0.8571 0.0938 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 -- 1119.2772 1131.0372 1160.6226 Red. masses -- 1.0767 1.9143 1.2598 Frc consts -- 0.7947 1.4428 0.9999 IR Inten -- 0.2043 26.3699 0.1549 Raman Activ -- 0.0001 0.1114 19.3621 Depolar (P) -- 0.5335 0.7500 0.3189 Depolar (U) -- 0.6958 0.8571 0.4836 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 0.16 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 0.08 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 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.35 -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 0.17 -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 -- 1162.5117 1188.1307 1198.1300 Red. masses -- 1.2209 1.2184 1.2364 Frc consts -- 0.9721 1.0134 1.0457 IR Inten -- 31.5714 0.0000 0.0000 Raman Activ -- 2.9865 5.3997 6.9283 Depolar (P) -- 0.7498 0.1500 0.7500 Depolar (U) -- 0.8570 0.2609 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 -0.05 -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 -0.05 -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 0.05 -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 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4561 1396.3900 1403.0202 Red. masses -- 1.2706 1.4490 2.0925 Frc consts -- 1.1114 1.6647 2.4268 IR Inten -- 20.4122 3.5283 2.1061 Raman Activ -- 3.2376 7.0335 2.6134 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 0.09 -0.11 -0.09 -0.06 0.15 0.07 0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 9 1 -0.15 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 -0.20 -0.05 -0.06 0.41 0.06 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.42 -0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 14 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.42 -0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6101 1423.4501 1582.9472 Red. masses -- 1.8753 1.3472 1.3356 Frc consts -- 2.2204 1.6083 1.9717 IR Inten -- 0.1048 0.0001 10.4187 Raman Activ -- 9.9241 8.8899 0.0166 Depolar (P) -- 0.0501 0.7499 0.7498 Depolar (U) -- 0.0955 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 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 0.05 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 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 -0.09 -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 0.01 0.00 0.16 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.01 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 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 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.03 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.11 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7212 1671.4213 1686.9684 Red. masses -- 1.1985 1.2689 1.4732 Frc consts -- 1.8071 2.0886 2.4701 IR Inten -- 0.0000 0.5766 0.9156 Raman Activ -- 9.3606 3.5364 22.1193 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 0.05 0.01 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.01 -0.09 0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.01 0.09 -0.03 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.01 0.09 -0.03 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.05 0.01 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.02 -0.14 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.23 0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.23 0.01 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.07 -0.20 0.03 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.02 -0.14 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.07 -0.21 0.03 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.05 -0.13 0.37 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.11 -0.43 -0.07 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.11 -0.43 -0.07 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.05 -0.13 0.37 31 32 33 A A A Frequencies -- 1687.1643 1747.3911 3301.9824 Red. masses -- 1.2629 2.8515 1.0705 Frc consts -- 2.1181 5.1298 6.8770 IR Inten -- 7.6010 0.0000 0.3047 Raman Activ -- 11.8519 22.2915 20.5546 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 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 0.03 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.03 -0.03 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.03 -0.03 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.03 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 -0.01 0.17 0.40 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 -0.07 0.03 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 -0.07 0.03 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 0.09 0.41 -0.07 0.02 0.30 -0.08 0.00 0.01 0.19 11 1 0.01 0.17 0.40 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.09 0.40 -0.07 0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 0.03 -0.13 0.24 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.03 -0.21 -0.04 -0.01 -0.30 -0.07 0.00 0.01 -0.20 15 1 0.03 -0.21 -0.04 -0.02 0.30 0.08 0.00 -0.01 0.20 16 1 -0.03 -0.13 0.24 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.6859 3307.3146 3308.8494 Red. masses -- 1.0590 1.0815 1.0758 Frc consts -- 6.8057 6.9700 6.9397 IR Inten -- 0.0058 27.4488 31.1600 Raman Activ -- 26.8614 77.3446 2.3840 Depolar (P) -- 0.7500 0.7027 0.7494 Depolar (U) -- 0.8571 0.8254 0.8567 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 -0.06 -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 -0.09 0.03 -0.16 0.10 8 1 0.00 0.00 -0.01 0.11 0.00 0.63 0.07 0.00 0.43 9 1 0.00 0.00 0.01 -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 0.36 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.16 0.09 14 1 0.00 -0.02 0.40 0.00 0.00 0.07 0.00 0.02 -0.34 15 1 0.00 0.02 -0.39 0.00 0.00 0.05 0.00 -0.02 0.34 16 1 -0.05 0.26 0.15 0.03 -0.15 -0.09 0.03 -0.16 -0.10 37 38 39 A A A Frequencies -- 3317.3464 3324.4909 3379.6652 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8449 6.9315 7.5038 IR Inten -- 30.8741 1.1063 0.0000 Raman Activ -- 0.2644 361.9934 23.5332 Depolar (P) -- 0.7215 0.0787 0.7500 Depolar (U) -- 0.8382 0.1459 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 0.06 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 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 0.31 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 -0.31 13 1 0.06 0.29 0.17 0.05 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 0.30 15 1 0.00 0.02 -0.37 0.00 0.02 -0.36 0.00 0.02 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.33 -0.19 40 41 42 A A A Frequencies -- 3383.7673 3396.6951 3403.5161 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5205 7.5725 7.6023 IR Inten -- 1.6008 12.6128 40.0611 Raman Activ -- 36.0769 92.1280 97.8879 Depolar (P) -- 0.7500 0.7500 0.6019 Depolar (U) -- 0.8571 0.8571 0.7515 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 -0.32 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 0.19 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.33 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 -0.32 -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 -- 398.00013 480.20071 758.33025 X 1.00000 -0.00005 0.00002 Y 0.00005 1.00000 0.00000 Z -0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21762 0.18037 0.11422 Rotational constants (GHZ): 4.53452 3.75831 2.37989 1 imaginary frequencies ignored. Zero-point vibrational energy 398732.9 (Joules/Mol) 95.29944 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.66 549.58 568.63 635.84 660.85 (Kelvin) 661.61 711.12 1235.20 1245.00 1254.77 1275.04 1411.81 1561.34 1590.99 1610.39 1627.31 1669.87 1672.59 1709.45 1723.84 1753.08 2009.09 2018.63 2039.62 2048.02 2277.51 2301.64 2404.80 2427.17 2427.45 2514.10 4750.81 4751.82 4758.48 4760.69 4772.92 4783.19 4862.58 4868.48 4887.08 4896.89 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157498 Thermal correction to Enthalpy= 0.158442 Thermal correction to Gibbs Free Energy= 0.123025 Sum of electronic and zero-point Energies= -231.450933 Sum of electronic and thermal Energies= -231.445304 Sum of electronic and thermal Enthalpies= -231.444360 Sum of electronic and thermal Free Energies= -231.479778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.560 74.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.054 15.599 8.938 Vibration 1 0.620 1.897 2.604 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258662D-56 -56.587268 -130.297000 Total V=0 0.185194D+14 13.267626 30.549838 Vib (Bot) 0.649391D-69 -69.187494 -159.310092 Vib (Bot) 1 0.130231D+01 0.114715 0.264142 Vib (Bot) 2 0.472684D+00 -0.325429 -0.749328 Vib (Bot) 3 0.452559D+00 -0.344325 -0.792837 Vib (Bot) 4 0.390570D+00 -0.408301 -0.940148 Vib (Bot) 5 0.370520D+00 -0.431188 -0.992847 Vib (Bot) 6 0.369930D+00 -0.431881 -0.994442 Vib (Bot) 7 0.334217D+00 -0.475972 -1.095966 Vib (V=0) 0.464943D+01 0.667400 1.536745 Vib (V=0) 1 0.189500D+01 0.277609 0.639218 Vib (V=0) 2 0.118806D+01 0.074839 0.172324 Vib (V=0) 3 0.117440D+01 0.069814 0.160754 Vib (V=0) 4 0.113446D+01 0.054791 0.126161 Vib (V=0) 5 0.112232D+01 0.050118 0.115400 Vib (V=0) 6 0.112197D+01 0.049982 0.115087 Vib (V=0) 7 0.110142D+01 0.041951 0.096596 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136279D+06 5.134429 11.822459 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010957 -0.000007457 0.000011423 2 6 -0.000038848 -0.000077123 -0.000133152 3 6 -0.000003158 0.000122579 0.000098738 4 6 0.000039162 0.000078509 -0.000026082 5 6 -0.000109062 -0.000053633 0.000028912 6 6 0.000013919 -0.000002364 -0.000005692 7 1 0.000003980 -0.000019094 -0.000031519 8 1 -0.000033937 -0.000040535 0.000040620 9 1 0.000045379 0.000009813 -0.000048461 10 1 0.000024934 -0.000001193 -0.000006712 11 1 -0.000012216 -0.000019302 0.000014812 12 1 -0.000008900 -0.000014291 0.000000811 13 1 0.000026868 0.000025920 -0.000026069 14 1 0.000039270 0.000015708 0.000020858 15 1 0.000024197 -0.000002302 0.000028178 16 1 -0.000022544 -0.000015236 0.000033336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133152 RMS 0.000044263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190537 RMS 0.000026597 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 --- -0.07804 0.00294 0.00917 0.01562 0.01653 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04921 0.04995 0.05483 0.05885 0.06442 Eigenvalues --- 0.06456 0.06620 0.06644 0.06912 0.07536 Eigenvalues --- 0.08517 0.08739 0.10153 0.13073 0.13199 Eigenvalues --- 0.14248 0.16299 0.22094 0.38544 0.38612 Eigenvalues --- 0.38964 0.39083 0.39269 0.39606 0.39765 Eigenvalues --- 0.39801 0.39879 0.40180 0.40260 0.48005 Eigenvalues --- 0.48489 0.57758 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 -0.55515 0.55514 -0.15010 -0.15002 0.14999 R13 D21 D6 D34 D41 1 0.14997 -0.11756 -0.11755 0.11749 0.11744 Angle between quadratic step and forces= 65.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036361 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 -0.00004 0.00000 -0.00001 -0.00001 2.61055 R2 4.04432 0.00001 0.00000 -0.00034 -0.00034 4.04398 R3 2.02951 -0.00003 0.00000 -0.00007 -0.00007 2.02944 R4 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R5 2.61089 -0.00019 0.00000 -0.00034 -0.00034 2.61055 R6 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R7 4.04427 0.00000 0.00000 -0.00029 -0.00029 4.04398 R8 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R9 2.03012 -0.00004 0.00000 -0.00008 -0.00008 2.03003 R10 2.61065 -0.00008 0.00000 -0.00010 -0.00010 2.61055 R11 2.03011 -0.00004 0.00000 -0.00008 -0.00008 2.03003 R12 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R13 2.61052 -0.00003 0.00000 0.00004 0.00004 2.61055 R14 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R15 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03003 R16 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02944 A1 1.80447 0.00000 0.00000 -0.00006 -0.00006 1.80442 A2 2.08810 -0.00001 0.00000 0.00000 0.00000 2.08810 A3 2.07457 0.00000 0.00000 -0.00019 -0.00019 2.07439 A4 1.76388 0.00001 0.00000 0.00018 0.00018 1.76406 A5 1.59494 0.00000 0.00000 0.00018 0.00018 1.59512 A6 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A7 2.12388 0.00000 0.00000 -0.00009 -0.00009 2.12379 A8 2.04988 0.00002 0.00000 0.00001 0.00001 2.04989 A9 2.05011 -0.00003 0.00000 -0.00021 -0.00021 2.04989 A10 1.80441 0.00002 0.00000 0.00001 0.00001 1.80442 A11 2.08824 -0.00002 0.00000 -0.00014 -0.00014 2.08810 A12 2.07453 -0.00001 0.00000 -0.00015 -0.00015 2.07439 A13 1.76371 0.00002 0.00000 0.00035 0.00035 1.76406 A14 1.59484 0.00001 0.00000 0.00028 0.00028 1.59512 A15 2.00168 0.00001 0.00000 -0.00003 -0.00003 2.00165 A16 1.80435 0.00000 0.00000 0.00007 0.00007 1.80442 A17 1.59501 0.00000 0.00000 0.00012 0.00012 1.59512 A18 1.76368 0.00003 0.00000 0.00038 0.00038 1.76406 A19 2.07440 0.00000 0.00000 -0.00002 -0.00002 2.07439 A20 2.08829 -0.00001 0.00000 -0.00019 -0.00019 2.08810 A21 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 A22 2.12377 -0.00001 0.00000 0.00002 0.00002 2.12379 A23 2.05013 -0.00001 0.00000 -0.00024 -0.00024 2.04989 A24 2.05006 0.00001 0.00000 -0.00017 -0.00017 2.04989 A25 1.80430 0.00000 0.00000 0.00011 0.00011 1.80442 A26 1.59524 -0.00002 0.00000 -0.00012 -0.00012 1.59512 A27 1.76375 0.00002 0.00000 0.00031 0.00031 1.76406 A28 2.07440 0.00001 0.00000 -0.00001 -0.00001 2.07439 A29 2.08827 -0.00001 0.00000 -0.00017 -0.00017 2.08810 A30 2.00163 0.00001 0.00000 0.00002 0.00002 2.00165 D1 1.12985 0.00000 0.00000 0.00029 0.00029 1.13015 D2 -1.63921 0.00002 0.00000 0.00121 0.00121 -1.63801 D3 3.07146 0.00001 0.00000 0.00048 0.00048 3.07194 D4 0.30239 0.00003 0.00000 0.00140 0.00140 0.30379 D5 -0.60117 0.00000 0.00000 0.00017 0.00017 -0.60100 D6 2.91295 0.00002 0.00000 0.00109 0.00109 2.91404 D7 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D8 -2.09637 0.00000 0.00000 -0.00032 -0.00032 -2.09669 D9 2.17105 0.00000 0.00000 -0.00035 -0.00035 2.17070 D10 -2.17029 0.00000 0.00000 -0.00040 -0.00040 -2.17070 D11 2.01617 0.00000 0.00000 -0.00038 -0.00038 2.01580 D12 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D13 2.09719 0.00000 0.00000 -0.00050 -0.00050 2.09669 D14 0.00047 0.00000 0.00000 -0.00047 -0.00047 0.00000 D15 -2.01529 -0.00001 0.00000 -0.00050 -0.00050 -2.01580 D16 -1.13002 0.00000 0.00000 -0.00013 -0.00013 -1.13015 D17 -3.07144 -0.00003 0.00000 -0.00050 -0.00050 -3.07194 D18 0.60083 0.00002 0.00000 0.00016 0.00016 0.60100 D19 1.63900 -0.00001 0.00000 -0.00100 -0.00100 1.63801 D20 -0.30241 -0.00004 0.00000 -0.00137 -0.00137 -0.30379 D21 -2.91333 0.00001 0.00000 -0.00071 -0.00071 -2.91404 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 D24 -2.17071 0.00001 0.00000 0.00001 0.00001 -2.17070 D25 2.17071 -0.00001 0.00000 -0.00001 -0.00001 2.17070 D26 -2.01581 -0.00001 0.00000 0.00001 0.00001 -2.01580 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -2.09675 0.00000 0.00000 0.00006 0.00006 -2.09669 D29 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D30 2.01571 0.00001 0.00000 0.00008 0.00008 2.01580 D31 1.13037 -0.00001 0.00000 -0.00022 -0.00022 1.13015 D32 -1.63898 0.00001 0.00000 0.00098 0.00098 -1.63801 D33 -0.60060 -0.00002 0.00000 -0.00039 -0.00039 -0.60100 D34 2.91323 0.00001 0.00000 0.00081 0.00081 2.91404 D35 3.07173 0.00001 0.00000 0.00021 0.00021 3.07194 D36 0.30238 0.00004 0.00000 0.00141 0.00141 0.30379 D37 -1.13055 0.00002 0.00000 0.00040 0.00040 -1.13015 D38 0.60067 0.00000 0.00000 0.00033 0.00033 0.60100 D39 -3.07195 0.00000 0.00000 0.00001 0.00001 -3.07194 D40 1.63882 -0.00001 0.00000 -0.00082 -0.00082 1.63801 D41 -2.91315 -0.00003 0.00000 -0.00089 -0.00089 -2.91404 D42 -0.30258 -0.00003 0.00000 -0.00121 -0.00121 -0.30379 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001703 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-2.245411D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1402 -DE/DX = 0.0 ! ! R3 R(1,7) 1.074 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3816 -DE/DX = -0.0002 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3887 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6391 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8643 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0629 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3834 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6845 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6894 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4495 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4624 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3848 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6473 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8621 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.053 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3779 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6879 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3817 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3873 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0512 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8546 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6502 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6904 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4638 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4599 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.379 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4006 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0552 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8542 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6488 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.685 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7359 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.92 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9819 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3259 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4444 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.8997 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0199 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1131 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3921 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3487 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5183 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0235 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1599 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0269 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4679 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7455 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9804 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4251 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9079 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3271 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9215 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0005 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1305 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3726 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3726 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4974 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0006 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.135 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.005 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4918 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7654 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.9069 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4121 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9156 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9972 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3249 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7756 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4159 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0098 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8975 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9109 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3367 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C6H10|XZ7013|07-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.7070717544,2.6604838946,0.1184676628|C,1.45 82209241,1.5139480245,-0.0536971718|C,0.9048068709,0.3525191291,-0.557 3822699|C,-0.5186274626,-0.2076684503,0.939349401|C,-0.390630149,0.786 2761683,1.8902575647|C,-0.7166426926,2.1001394827,1.6149133991|H,1.153 9788568,3.5250104506,0.5726475816|H,2.3646377596,1.4238430337,0.519760 3219|H,0.2787293674,0.602919945,2.7130082756|H,-1.53528712,2.302623544 9,0.9494296937|H,-0.5441185965,2.8570404426,2.3569908314|H,-0.07685202 45,2.8771064807,-0.5833327652|H,1.5019924747,-0.5380598796,-0.61716195 12|H,0.1329082025,0.4259138223,-1.3009470101|H,-1.3250143813,-0.147753 3319,0.2320674533|H,-0.1953148437,-1.2060093471,1.167520303||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6028023|RMSD=1.494e-009|RMSF=4.426e- 005|ZeroPoint=0.1518693|Thermal=0.1574979|Dipole=-0.0463799,0.0078741, -0.0407194|DipoleDeriv=-0.0111297,0.0335717,0.1243218,0.0447737,0.0679 267,0.0198464,-0.0937214,-0.0592658,0.1362965,-0.0512492,-0.0539132,0. 1903094,-0.1274161,-0.1111875,0.0958703,0.4415581,0.1173896,-0.3439422 ,0.0043313,-0.1059952,0.0889854,0.0049386,0.055311,-0.0480981,-0.11033 39,-0.0047542,0.1334463,0.1410924,0.060554,-0.1063796,-0.055241,0.0759 293,-0.0052075,0.0911768,-0.0439999,-0.0242651,-0.3059058,-0.1554532,0 .4626531,-0.081967,-0.0936406,0.0499119,0.2113223,0.0283199,-0.1066065 ,0.1389673,0.0205099,-0.1212518,0.0142284,0.0274967,0.0173619,0.098574 4,0.0919899,0.0264069,0.0339921,-0.0880663,-0.04122,-0.0602826,-0.0803 513,-0.0236252,-0.0328324,-0.0105649,0.061025,-0.0586063,0.0144385,-0. 0780454,0.0435333,0.0486826,-0.0180873,-0.1776241,-0.0266247,0.0786022 ,0.0578894,0.0563638,-0.1871952,0.0272343,0.040767,0.0042975,-0.087685 8,0.012856,-0.0299422,-0.032548,0.0629412,-0.0452007,0.0192381,0.04128 75,-0.0202627,-0.0998994,-0.014835,0.0022945,0.0526177,0.0310295,-0.00 09556,0.0212802,-0.0042703,-0.0858014,-0.0025772,-0.1160855,-0.0335466 ,-0.0008792,0.019408,-0.1037745,-0.0046786,0.0097764,-0.0049829,-0.074 4097,0.0540638,0.0022001,0.0047205,0.1086646,0.0195342,0.0802152,-0.02 66152,-0.0445139,0.0136701,-0.0573322,0.0366316,-0.0060738,0.0351647,- 0.0995942,0.0370557,0.042185,0.0090015,-0.0529736,-0.0435093,-0.025017 4,-0.0247361,-0.036077,-0.0780825,0.0298232,0.0141762,0.0174205,-0.099 2742,0.0054693,0.0216415,0.0575172,-0.0031412,-0.0241044,0.0072645,-0. 1074737,0.0368691,-0.0249702,0.066883,0.0647754|Polar=56.4373718,0.462 2926,73.1315009,-6.7948636,3.9498639,58.7705385|PolarDeriv=3.2403799,- 5.0381962,1.9477828,-2.2231357,-3.8048327,2.3177594,0.5040288,3.814180 3,4.2847571,-0.9329966,-3.8038931,0.0248777,-0.335078,0.7505063,-6.777 4013,4.836852,2.7990813,-1.7487092,2.269202,2.1388615,0.5092152,-4.237 5577,-0.4389493,-0.1749726,3.0308284,-7.1076959,-3.4242349,-2.7823036, 0.7498798,1.409376,-4.8389104,-3.0789383,3.3746449,-0.5617641,2.208785 9,-1.261181,1.6470859,5.2145215,0.0225734,0.0791957,2.0840969,6.095545 8,-1.2507392,4.4199318,3.0819722,0.6067076,-0.5434893,0.1083807,-0.636 0072,-0.5439058,-2.4318861,5.6420855,-3.9611344,-6.6524969,-1.8806413, -4.8218199,-5.6954625,4.0201839,-0.9006344,-1.2483463,-1.5576025,-4.08 52521,-2.9201218,0.3191677,2.7959305,-0.1129092,3.4697704,3.949658,-1. 2490165,-0.8190415,4.8000559,5.5027651,-2.1177957,-0.5234916,3.6001475 ,-0.5801999,3.2451528,-4.0653544,-0.1690639,0.4821059,4.8160572,2.0722 252,-6.144736,-5.6742495,-0.7223358,1.3902272,1.5163564,-3.7222989,-3. 3580354,1.9370835,-3.2947839,2.6217538,-4.067914,6.3983377,-1.1299218, -1.6979915,-0.6263016,-0.5583993,-4.1182863,-0.4819455,4.4482147,3.041 2956,5.2012982,-3.73733,2.5508952,-2.7252066,-3.7152827,0.7973684,1.89 36497,2.8054676,2.0916138,0.6722508,0.9091137,-0.3374183,0.9948951,2.6 884368,7.8639603,0.7000076,1.1683464,0.211572,0.5812045,0.8496862,2.35 25494,0.313915,1.4648187,1.2949393,7.3353445,-0.0691567,0.4739052,1.84 42222,0.2081393,0.2665011,-0.6596854,1.2928632,0.1273983,-0.1847247,0. 4323695,-0.1816058,3.636978,0.0252743,-0.2420712,2.3740462,-0.1937803, 1.4095237,2.0160162,-0.6389665,0.0024653,2.7115305,-1.0133434,3.630731 ,-0.0372044,0.5956739,-0.8510709,-0.3567566,1.3707564,-0.7802236,0.437 258,-0.4936688,0.735374,2.1331561,-1.1079862,6.1835462,-5.675681,1.865 9442,-0.6018297,-1.8487961,-0.0871594,-0.206535,0.8832327,-1.9474442,1 .8599898,-0.0849078,-0.179055,0.1864638,-2.3249213,1.2557116,-0.954764 ,-1.2083561,1.314711,-1.0934708,0.2372426,1.1680382,0.4966948,0.517472 5,0.1000152,0.4572702,0.6910217,-0.7766304,4.9659998,-0.4599299,3.5252 601,2.4502842,-0.5057305,-0.1948494,2.2899975,-0.2108132,3.7813361,5.0 212911,-2.4648249,1.9172364,-1.8238679,-1.4427383,1.648264,-1.5475624, 0.0041879,-0.7808034,2.6172449,0.7701838,-1.3162167,0.566824,-0.570436 4,0.7730671,-0.8058108,-2.4300762,1.7534508,-3.6772707,3.1649886,-3.23 29938,2.3721574,-1.105137,0.8539768,-0.324033,-1.7792756,3.1780292,-6. 1590917,1.0137597,-2.0349496,-1.281677,-0.1890215,0.6955006,-0.4440625 ,0.5315132,-1.5871717,-0.4918747,-1.9798624,-1.0332747,-0.4020637,-2.0 124277,-0.9171657,-3.1101807,0.0812578,-0.4826967,-0.8823537,0.3451304 ,-1.6567288,-0.0518619,-0.4784829,0.3973318,-0.3699828,-2.449528,-0.74 13782,-5.3844482,-5.105582,-1.0830308,-0.5833509,-2.646918,-0.4685601, -0.4465176,0.0183321,-1.0562528,-1.570047,-0.2565213,-0.5531698,0.4460 286,-2.0710513,-1.485704,-0.9472843,-1.9015473,-1.2436801,-2.5379512,0 .7152618,-1.2908929,1.6579332,-0.146283,-0.2881921,0.3911044,-0.127911 9,0.3239535,-9.6921731,-0.2870959,1.7414808,-0.3625755,-0.6545337,-0.5 52567,1.402462,0.1970639,-2.2137908,0.7008854|HyperPolar=3.3141083,0.4 028932,27.4019143,-14.3468832,-17.589307,8.3337072,22.1465132,-11.8779 962,10.6884261,12.1544031|PG=C01 [X(C6H10)]|NImag=1||0.48099334,-0.087 55716,0.75192492,0.30531367,0.10432094,0.34104028,-0.19097443,0.152002 80,-0.02686527,0.65293551,0.06422945,-0.31195041,0.02516898,-0.0711406 7,0.69183086,-0.04726207,-0.02537169,-0.06744664,0.21866292,0.12179238 ,0.38147817,0.07781614,-0.00687581,-0.03543386,-0.16355378,-0.01004085 ,-0.06117768,0.48943876,0.05117581,-0.06686913,-0.06751186,-0.09724514 ,-0.26046463,-0.10121009,-0.13440520,0.69134253,-0.02453279,0.00347327 ,0.02242648,-0.08334325,-0.15191166,-0.14593986,0.28312616,0.18402935, 0.39275475,-0.03958339,0.01762127,0.03172380,-0.00809365,-0.06658694,- 0.00839906,0.03823923,0.04705137,-0.03094942,0.38255786,0.01907151,-0. 00873572,-0.01890740,-0.00322844,0.01246467,0.00847981,-0.01107368,-0. 03148954,0.00674168,-0.07875127,0.75197993,0.08309576,-0.02909755,-0.0 6138832,0.00336901,0.11209493,0.02073618,-0.10083912,-0.08187576,0.037 87314,0.31724337,0.09484554,0.43937626,-0.00153292,-0.00594164,0.00280 839,-0.00962137,0.00062143,0.02861822,-0.01745848,-0.00937990,0.014180 79,-0.08923958,-0.02138837,-0.07465249,0.39648451,-0.10056780,0.018622 64,0.08312729,0.00500553,-0.10677633,-0.02515892,0.08410149,0.07079657 ,-0.04596387,-0.06236816,-0.26286251,-0.06294782,-0.09924162,0.7096668 1,-0.01638350,0.00847221,0.00799100,0.01363940,-0.02642441,-0.02028220 ,0.03721123,0.02901114,-0.02824854,-0.07951051,-0.15764332,-0.21816431 ,0.23999432,0.05370332,0.62051805,0.03559374,-0.01152647,-0.04214484,- 0.01769295,0.05052314,0.02594850,-0.02833122,-0.03090560,0.01216734,0. 02488108,-0.01533184,-0.03205785,-0.11534792,0.13352160,-0.04322714,0. 39755113,0.07901295,-0.03686553,-0.06417288,-0.01396787,0.07742922,0.0 2688953,-0.05916084,-0.06036436,0.02838025,0.04800677,-0.06328652,-0.0 7907882,0.09199847,-0.32008930,0.07071475,-0.16405729,0.70476470,-0.08 290846,0.01495135,0.04590765,0.01802155,-0.07640519,-0.03464834,0.0524 0635,0.04642364,-0.02100647,-0.01916449,-0.01309711,0.07174454,-0.0462 8243,-0.02382023,-0.13499751,0.28696410,0.14309566,0.47175911,-0.11320 739,-0.10749855,-0.07330047,0.01444439,0.02650467,0.01151046,-0.003564 35,0.00187358,-0.00163338,0.00135212,-0.00133927,-0.00264598,-0.000367 49,0.00323674,0.00026389,-0.00561813,-0.00722628,0.00079188,0.11511100 ,-0.09324907,-0.26314629,-0.11284304,-0.01860325,-0.01627995,-0.011934 51,0.00387788,-0.00448393,-0.00062453,0.00131200,-0.00049059,-0.001722 77,-0.00039895,0.00215345,0.00023154,-0.00198661,-0.00439475,-0.000031 78,0.10615248,0.27740390,-0.07077981,-0.10399951,-0.10170891,-0.003080 15,-0.01157431,-0.00316090,0.00371563,0.00300364,0.00303458,-0.0035197 5,0.00215455,0.00583083,0.00110713,-0.00662066,-0.00095066,0.00753466, 0.01275594,-0.00358704,0.06975304,0.12129333,0.10863316,-0.01482680,0. 00212772,-0.01430588,-0.26810556,0.02239506,-0.13406269,-0.00994684,0. 00272760,-0.01029878,0.00093253,-0.00025703,-0.00047567,0.00119175,0.0 0042749,-0.00088532,0.00083717,0.00046288,-0.00012327,-0.00025312,-0.0 0051551,0.00298475,0.28653319,0.02891970,-0.00125179,0.02037745,0.0253 1012,-0.07197449,0.00878444,-0.02897438,0.00449453,-0.02243042,0.00012 245,0.00035951,0.00077682,0.00076737,-0.00055520,-0.00048123,0.0004427 0,0.00105890,-0.00065161,-0.00159088,0.00057491,0.00182536,-0.02796399 ,0.07395874,0.00485380,-0.00444276,0.00654952,-0.14407431,0.00793597,- 0.14089199,-0.01264999,0.00382336,-0.00406477,-0.00098586,0.00022643,0 .00070558,-0.00204792,-0.00058179,0.00062132,-0.00083628,-0.00020513,0 .00009834,0.00257582,0.00161441,-0.00317862,0.15737474,-0.00357282,0.1 3361617,0.00036604,-0.00003443,-0.00095849,0.00046807,0.00068904,-0.00 198782,0.00018839,0.00046428,-0.00076504,0.00151936,0.00401502,-0.0017 3056,-0.17138960,0.03594401,-0.15205417,-0.00210715,-0.00142419,-0.008 08151,-0.00005921,0.00007974,0.00005619,-0.00030874,-0.00026086,0.0007 5437,0.16673118,-0.00070958,0.00048311,0.00003461,0.00034675,-0.000504 80,-0.00077286,0.00078248,0.00101829,-0.00033860,-0.02058162,0.0065298 8,-0.02314221,0.03301003,-0.07858780,0.03360675,0.02809480,-0.00492577 ,0.02895119,-0.00004045,-0.00008082,0.00000435,-0.00027763,0.00006644, 0.00022990,-0.04111796,0.08213427,-0.00050567,0.00025217,0.00115052,-0 .00082504,-0.00067443,0.00129617,0.00000688,-0.00044978,0.00078813,-0. 02044956,0.00414669,-0.01755895,-0.14205746,0.03446683,-0.23100169,-0. 00615750,0.00021920,-0.00248539,0.00017732,0.00011613,-0.00019510,0.00 081195,0.00023488,-0.00040656,0.16728377,-0.03538017,0.24522670,-0.021 04812,0.00198850,0.00545308,0.00238055,-0.00923343,-0.00250487,0.00591 595,0.00664030,-0.00199064,-0.00572119,0.00061833,0.01010235,-0.000690 22,-0.01349542,-0.00794240,-0.22619535,0.06090340,-0.16821137,-0.00011 754,-0.00017068,0.00032432,0.00013333,-0.00034526,-0.00005707,0.004945 29,0.00137546,-0.00239802,0.23986756,-0.00552656,-0.00031103,0.0028234 2,0.00069166,-0.00202741,-0.00090203,0.00148828,0.00165546,-0.00025294 ,-0.00188498,0.00192035,0.00315603,0.03151050,-0.00605076,0.02574935,0 .04438552,-0.07368232,0.02392025,-0.00015484,0.00000393,-0.00008568,0. 00000991,-0.00004662,-0.00012959,0.00290413,-0.00546217,-0.00019546,-0 .05079013,0.07648674,0.01817428,-0.00129793,-0.00872220,-0.00121776,0. 00910204,0.00316790,-0.00630918,-0.00618547,0.00197786,0.00714251,-0.0 0206276,-0.00943327,-0.00903603,0.01342701,-0.00250366,-0.15701133,0.0 1925448,-0.16576589,0.00026944,0.00032015,0.00012309,-0.00018122,-0.00 004122,0.00042067,-0.00433974,0.00058583,0.00385678,0.16724959,-0.0388 4811,0.18714941,-0.00658611,0.00720545,0.01109843,0.00153616,-0.006381 19,-0.00136768,0.00420987,0.00508703,-0.00246395,0.00125141,0.00440299 ,0.00331736,0.00368454,-0.00267916,0.00422553,-0.05852790,-0.02220609, -0.05090805,0.00079288,0.00037261,-0.00091741,-0.00019471,-0.00005634, 0.00002185,-0.00311740,-0.00106637,0.00313233,-0.00116250,-0.01996345, -0.01826038,0.05698172,-0.00234837,0.00129550,0.00400169,0.00038852,-0 .00161862,-0.00044969,0.00110137,0.00151446,-0.00024663,0.00293937,-0. 00460467,0.00430784,-0.00735380,-0.02167155,-0.03107077,-0.02983072,-0 .21325652,-0.14812684,0.00017344,0.00102620,0.00005021,0.00000077,-0.0 0009713,0.00008184,-0.00113592,0.00098176,0.00130129,0.00141667,0.0069 7206,0.00624460,0.03463012,0.23027983,0.00275126,-0.00469826,-0.008323 25,-0.00103896,0.00343332,0.00091491,-0.00208997,-0.00285635,0.0009773 8,-0.00182985,0.00015948,-0.00166915,0.00016367,0.01593881,0.01299925, -0.05094240,-0.16328060,-0.20633022,0.00037067,0.00034714,0.00100344,0 .00020928,0.00002543,-0.00004306,0.00309965,0.00013090,-0.00072120,-0. 00134737,-0.01471391,-0.01210974,0.05011237,0.16475551,0.21393968,-0.2 0849607,0.04247814,-0.15997966,-0.01813556,0.01357278,-0.01357520,-0.0 0646759,-0.00767735,0.00507027,0.00286542,-0.00219640,-0.00731754,-0.0 0018752,0.00847842,0.00201459,-0.00569472,-0.00958315,0.01476805,-0.00 826901,0.00430095,-0.00830303,0.00172087,0.00504568,-0.00313853,0.0004 0357,0.00015903,-0.00015920,0.00154489,-0.00126637,0.00314548,0.000108 17,0.00020597,0.00037305,0.23956436,0.05130053,-0.08110089,0.02745001, 0.02363228,0.00420779,0.02457806,-0.00385408,-0.00200428,0.00293167,0. 00185923,-0.00120551,-0.00400338,-0.00058463,0.00484326,0.00115412,-0. 00091420,-0.00542995,0.00800187,-0.02092225,0.00883456,-0.01936692,0.0 0357441,-0.00325367,-0.00252737,0.00002288,0.00011523,-0.00007170,0.00 045485,0.00079877,-0.00027263,-0.00019346,0.00010157,0.00006723,-0.053 54662,0.07450245,-0.17407120,0.03945931,-0.17608106,0.00813530,-0.0155 0365,0.00470085,0.00852472,0.00689962,-0.00477363,-0.00340697,0.002985 83,0.00790024,0.00105309,-0.00969073,-0.00113107,0.00247827,0.01104170 ,-0.01898569,-0.00883944,0.00399857,-0.00686635,-0.00117301,-0.0033647 5,0.00487220,0.00004792,-0.00036938,-0.00001141,-0.00011511,0.00025439 ,0.00123257,0.00028476,0.00002472,-0.00019693,0.16630474,-0.03668030,0 .18948049,-0.00257592,-0.00065351,-0.00213639,0.01509163,-0.02238177,- 0.00396557,-0.15600258,0.15662575,-0.00428091,-0.00654339,0.00480992,0 .00414375,0.00014851,-0.00287364,-0.00153254,0.00103640,0.00269545,-0. 00144467,0.00026026,-0.00069242,-0.00018671,-0.00028941,-0.00028808,0. 00296975,-0.00004249,-0.00006206,0.00018119,-0.00020664,-0.00014676,0. 00018180,-0.00026468,-0.00009817,0.00027951,-0.00002317,-0.00001238,-0 .00012455,0.15998682,-0.00537570,-0.00216882,-0.00270231,0.02344063,-0 .02392769,-0.00059627,0.14287164,-0.27138695,-0.01814879,-0.00380763,0 .00196211,0.00391449,0.00005645,-0.00212462,-0.00092703,0.00074916,0.0 0208332,-0.00121972,0.00090643,-0.00104217,-0.00034983,-0.00142706,0.0 0081285,0.00150280,-0.00009324,-0.00008429,-0.00000578,-0.00023510,-0. 00005645,0.00016684,-0.00014074,-0.00005727,0.00010394,-0.00007589,0.0 0047106,-0.00014674,-0.15644623,0.29354231,0.00179914,-0.00553601,-0.0 0027486,0.00815059,-0.00115975,0.00385819,-0.00843879,-0.02713446,-0.0 5073882,0.00893705,-0.00789115,-0.00903022,0.00004005,0.00613607,0.002 80982,-0.00298214,-0.00530590,0.00357550,0.00032561,-0.00086583,0.0008 6685,0.00276530,0.00131265,-0.00337957,-0.00000129,0.00007986,-0.00020 815,0.00067985,0.00016697,-0.00052873,0.00046541,0.00010962,-0.0003134 2,0.00030650,-0.00078527,0.00055182,0.00197155,0.01959917,0.04767468,- 0.00744573,0.00243754,0.00816676,-0.01196286,-0.00822577,-0.01562957,- 0.20547989,0.02862111,-0.16224656,-0.00641843,-0.00076991,0.01758882,0 .00123368,-0.00836492,-0.00287103,0.00222774,0.00630851,-0.00498223,-0 .00002203,-0.00010811,0.00017585,0.00270034,-0.00148034,-0.00496179,0. 00041584,0.00002308,-0.00020859,-0.00088785,-0.00009558,0.00100725,-0. 00047763,-0.00009918,0.00021946,0.00233920,0.00013029,-0.00087234,-0.0 1130251,-0.00049614,-0.01338562,0.23340393,-0.00281558,0.00181928,0.00 240044,-0.02650737,0.00345302,-0.02605146,0.02817756,-0.06590578,0.011 71254,-0.00163011,-0.00094660,0.00642585,0.00028381,-0.00207424,-0.001 37528,0.00047944,0.00200019,-0.00119639,0.00004021,0.00006397,0.000517 81,-0.00125389,-0.00417805,-0.00377735,0.00004036,-0.00012432,-0.00003 305,-0.00015849,-0.00010626,0.00008938,-0.00019533,-0.00006365,0.00016 226,0.00077471,-0.00035933,0.00038824,0.01998727,0.00067869,0.02121615 ,-0.01701463,0.06495825,0.00961461,-0.00114851,-0.00761233,-0.00930022 ,0.01641816,-0.00071314,-0.17676565,-0.00273811,-0.19420275,0.00323109 ,0.00110239,-0.02274717,-0.00051978,0.00958959,0.00436325,-0.00281738, -0.00766302,0.00532925,-0.00011608,-0.00018273,0.00095719,-0.00267792, -0.00257656,0.00481565,-0.00001085,0.00029916,0.00021650,0.00127836,0. 00009854,-0.00112508,0.00071664,0.00015365,-0.00025125,-0.00056159,-0. 00105122,0.00042763,0.00334542,-0.00075742,0.00432717,0.17449829,-0.01 118961,0.20509070,0.00664198,-0.00348472,-0.00484534,0.00084168,0.0091 7589,0.00285901,-0.01998626,-0.00771164,0.00262959,-0.22039133,0.01489 209,-0.17988659,0.00147781,0.01402214,0.00419315,-0.00494816,-0.006932 54,0.00776100,-0.00022130,-0.00020110,0.00068181,0.00006540,0.00034050 ,0.00014516,0.00504477,0.00155816,-0.00191591,0.00038215,-0.00048273,- 0.00078707,0.00073748,0.00013483,-0.00017505,-0.00080446,-0.00064852,0 .00108443,-0.00013535,-0.00005964,0.00033845,0.00153717,-0.00022685,-0 .00024775,0.23456780,0.00344824,-0.00137008,-0.00243716,-0.00034410,0. 00464292,0.00137807,-0.00799976,-0.00408453,0.00162214,0.02303617,-0.0 7104263,0.00405052,-0.02277613,0.01159059,-0.01661715,-0.00299493,-0.0 0232600,0.00345494,-0.00000885,-0.00006996,0.00025411,0.00010348,0.000 07974,-0.00010525,0.00127322,-0.00235010,-0.00426508,0.00095739,-0.000 22567,-0.00058095,0.00067542,0.00029223,0.00002584,-0.00055627,-0.0004 9334,0.00057252,-0.00006233,0.00013184,0.00015367,-0.00049923,0.000784 64,-0.00052828,-0.01951162,0.06283756,-0.00659921,0.00297615,0.0042813 8,0.00017817,-0.00874690,-0.00196479,0.01656035,0.00803230,-0.00602583 ,-0.16248565,0.01117374,-0.17416011,-0.02275258,-0.00670748,-0.0223094 2,0.00582587,0.00825349,-0.00596233,0.00022137,0.00017193,-0.00050035, -0.00013465,-0.00022842,0.00036213,-0.00422202,-0.00541061,0.00064236, -0.00031919,-0.00112198,0.00225093,0.00037497,0.00006987,-0.00002883,0 .00082491,0.00053613,-0.00082236,0.00034775,-0.00025687,0.00001419,0.0 0330251,0.00058311,0.00125190,0.17342680,-0.00853285,0.20606045,0.0048 6564,-0.00228915,-0.00459393,0.00044218,0.00627916,0.00233309,-0.00501 734,-0.01294199,0.00533060,-0.07760806,0.08652634,-0.03925464,0.001614 29,0.00485331,0.00286450,0.00233625,-0.00483019,0.00139354,-0.00026107 ,-0.00016997,0.00045350,-0.00018941,0.00001160,0.00005626,-0.00305793, -0.00149413,0.00308352,0.00085968,-0.00067860,-0.00002764,0.00102868,- 0.00012491,-0.00015531,-0.00046841,-0.00029833,0.00068940,0.00086253,0 .00013306,-0.00097167,0.00013903,0.00001891,0.00033281,-0.00480939,0.0 2525929,-0.00454940,0.07926332,0.00099162,-0.00037575,-0.00113019,0.00 021855,0.00149586,0.00054523,-0.00001611,-0.00376872,0.00102652,0.0936 6207,-0.33055217,0.05229630,0.00881700,-0.01688101,0.01189601,-0.00064 870,-0.00271532,-0.00425003,-0.00010617,-0.00007247,0.00013760,-0.0001 3423,-0.00004868,-0.00007265,-0.00136607,0.00079109,0.00033825,0.00007 360,0.00013137,0.00009873,0.00050850,-0.00109419,0.00039925,-0.0001136 4,-0.00002774,0.00013064,-0.00040103,0.00116608,-0.00009580,-0.0003667 2,0.00000018,0.00017396,-0.00086424,0.00160281,-0.00079161,-0.10025442 ,0.35034866,-0.00255980,0.00168682,0.00221074,-0.00041198,-0.00354550, -0.00110452,0.00215291,0.00873882,-0.00483166,-0.03757669,0.06758558,- 0.07001528,0.00938303,-0.03489741,0.01028638,-0.00274187,-0.00089864,- 0.00464551,0.00027586,0.00011199,-0.00030122,0.00017241,0.00001000,-0. 00009698,0.00290959,0.00149128,-0.00058871,-0.00020152,0.00008076,0.00 000936,0.00016784,-0.00120692,0.00015241,0.00022714,0.00003970,-0.0002 9731,0.00025061,-0.00017649,0.00079556,0.00019880,0.00012734,-0.000127 50,-0.00526168,0.02155489,-0.00308931,0.03301536,-0.06070222,0.0716435 5||-0.00001096,0.00000746,-0.00001142,0.00003885,0.00007712,0.00013315 ,0.00000316,-0.00012258,-0.00009874,-0.00003916,-0.00007851,0.00002608 ,0.00010906,0.00005363,-0.00002891,-0.00001392,0.00000236,0.00000569,- 0.00000398,0.00001909,0.00003152,0.00003394,0.00004054,-0.00004062,-0. 00004538,-0.00000981,0.00004846,-0.00002493,0.00000119,0.00000671,0.00 001222,0.00001930,-0.00001481,0.00000890,0.00001429,-0.00000081,-0.000 02687,-0.00002592,0.00002607,-0.00003927,-0.00001571,-0.00002086,-0.00 002420,0.00000230,-0.00002818,0.00002254,0.00001524,-0.00003334|||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" 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 Dec 07 17:27:20 2015.