Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Pa rt_E_TS_adjusted_angles.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; ---------- Anti_2_DFT ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.14251 -2.78087 0.3444 C -1.14151 -1.5718 -0.21811 C -0.6062 -0.31808 0.41767 C 0.51259 0.0384 -0.59127 C 0.3548 -1.09502 -1.5675 C 1.2871 -2.00671 -1.84664 H -1.53852 -3.65268 -0.16975 H -0.74986 -2.94507 1.34626 H -1.54469 -1.45703 -1.2263 H -0.2281 -0.48013 1.43567 H -1.35715 0.48258 0.48399 H 0.34201 1.02399 -1.04833 H 1.50859 0.07324 -0.1305 H -0.61511 -1.16084 -2.06461 H 1.11057 -2.80858 -2.55873 H 2.26797 -1.98348 -1.37524 --------------------------------------- Boat_TS_Part_E_TS(QST2)_adjusted_angles --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51259 0.0384 -0.59127 C 0.3548 -1.09502 -1.5675 C 1.2871 -2.00671 -1.84664 C -1.14251 -2.78087 0.3444 C -1.14151 -1.5718 -0.21811 C -0.6062 -0.31808 0.41767 H 0.34201 1.02399 -1.04833 H 1.50859 0.07324 -0.1305 H -0.61511 -1.16084 -2.06461 H 2.26797 -1.98348 -1.37524 H 1.11057 -2.80858 -2.55873 H -1.53852 -3.65268 -0.16975 H -0.74986 -2.94507 1.34626 H -1.54469 -1.45703 -1.2263 H -1.35715 0.48258 0.48399 H -0.2281 -0.48013 1.43567 Iteration 1 RMS(Cart)= 0.09400488 RMS(Int)= 0.90973027 Iteration 2 RMS(Cart)= 0.05291275 RMS(Int)= 0.90410712 Iteration 3 RMS(Cart)= 0.04842655 RMS(Int)= 0.90232890 Iteration 4 RMS(Cart)= 0.04404563 RMS(Int)= 0.90318159 Iteration 5 RMS(Cart)= 0.03914159 RMS(Int)= 0.90599562 Iteration 6 RMS(Cart)= 0.03512490 RMS(Int)= 0.91016574 Iteration 7 RMS(Cart)= 0.03333110 RMS(Int)= 0.91349754 Iteration 8 RMS(Cart)= 0.01750828 RMS(Int)= 0.91574369 Iteration 9 RMS(Cart)= 0.00218227 RMS(Int)= 0.91663950 Iteration 10 RMS(Cart)= 0.00093630 RMS(Int)= 0.91698417 Iteration 11 RMS(Cart)= 0.00046518 RMS(Int)= 0.91712220 Iteration 12 RMS(Cart)= 0.00026073 RMS(Int)= 0.91718124 Iteration 13 RMS(Cart)= 0.00015730 RMS(Int)= 0.91720861 Iteration 14 RMS(Cart)= 0.00009808 RMS(Int)= 0.91722243 Iteration 15 RMS(Cart)= 0.00006196 RMS(Int)= 0.91722995 Iteration 16 RMS(Cart)= 0.00003933 RMS(Int)= 0.91723428 Iteration 17 RMS(Cart)= 0.00002501 RMS(Int)= 0.91723688 Iteration 18 RMS(Cart)= 0.00001592 RMS(Int)= 0.91723847 Iteration 19 RMS(Cart)= 0.00001013 RMS(Int)= 0.91723947 Iteration 20 RMS(Cart)= 0.00000645 RMS(Int)= 0.91724010 Iteration 21 RMS(Cart)= 0.00000411 RMS(Int)= 0.91724049 Iteration 22 RMS(Cart)= 0.00000262 RMS(Int)= 0.91724075 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724091 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724101 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724107 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724111 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724114 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91724116 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724117 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724117 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724118 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724118 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724118 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724118 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6751 0.1613 0.1551 0.9616 2 6.3532 4.6758 -1.7138 -1.6774 0.9788 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6869 -0.1613 -0.1556 0.9649 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6030 1.7138 1.6774 0.9788 8 2.0749 2.0659 -0.0089 -0.0089 9 2.0782 2.0660 -0.0122 -0.0122 1.0000 10 2.8425 2.6869 -0.1613 -0.1556 0.9649 11 2.0782 2.0660 -0.0122 -0.0122 1.0000 12 2.0749 2.0659 -0.0089 -0.0089 13 2.5200 2.6751 0.1613 0.1551 0.9616 14 2.0633 2.0633 0.0000 0.0000 15 2.0538 2.0660 0.0122 0.0122 1.0000 16 2.0570 2.0659 0.0089 0.0089 17 1.0653 1.4000 0.3400 0.3347 0.9843 18 2.1270 2.1215 -0.0782 -0.0055 0.0709 19 2.1232 2.0948 -0.0751 -0.0284 0.3785 20 1.7110 1.7312 0.1168 0.0202 0.1728 21 1.9540 1.8678 0.0084 -0.0862 22 2.0329 2.0221 -0.0857 -0.0108 0.1259 23 2.1867 2.1878 0.0000 0.0012 24 2.0766 2.0484 -0.0284 -0.0282 0.9942 25 2.0198 2.0469 0.0284 0.0271 0.9552 26 1.7453 1.4145 -0.3400 -0.3309 0.9731 27 1.9730 2.0676 0.0751 0.0947 1.2601 28 1.9707 2.0940 0.0782 0.1234 1.5779 29 1.9707 2.0446 -0.0084 0.0739 30 1.9446 1.8976 -0.1168 -0.0470 0.4021 31 1.8616 1.8988 0.0857 0.0373 0.4349 32 1.7453 1.4145 -0.3400 -0.3309 0.9731 33 1.9446 1.8976 -0.1168 -0.0470 0.4021 34 1.9707 2.0446 -0.0084 0.0739 35 1.9707 2.0940 0.0782 0.1234 1.5779 36 1.9730 2.0676 0.0751 0.0947 1.2601 37 1.8616 1.8988 0.0857 0.0373 0.4349 38 2.1867 2.1878 0.0000 0.0012 39 2.0198 2.0469 0.0284 0.0271 0.9552 40 2.0766 2.0484 -0.0284 -0.0282 0.9942 41 1.0653 1.4000 0.3400 0.3347 0.9843 42 1.7110 1.7312 0.1168 0.0202 0.1728 43 1.9540 1.8678 0.0084 -0.0862 44 2.1270 2.1215 -0.0782 -0.0055 0.0709 45 2.1232 2.0948 -0.0751 -0.0284 0.3785 46 2.0329 2.0221 -0.0857 -0.0108 0.1259 47 -1.7199 -1.8924 -0.1744 -0.1725 0.9893 48 1.4074 1.2447 -0.1742 -0.1627 0.9341 49 -3.1340 2.7357 2.6402 5.8696 2.2232 50 -0.0067 -0.4104 -0.5012 -0.4037 0.8055 51 0.0125 -0.0758 0.0093 -0.0883 52 3.1397 3.0613 -3.1321 -0.0785 0.0251 53 0.0000 0.0000 0.0000 0.0000 54 -2.1310 -2.1060 0.0219 0.0250 1.1424 55 2.0082 2.0694 0.0466 0.0612 1.3132 56 2.1310 2.1060 -0.0219 -0.0250 1.1424 57 0.0000 0.0000 0.0000 0.0000 58 -2.1440 -2.1078 0.0247 0.0362 1.4642 59 -2.0082 -2.0694 -0.0466 -0.0612 1.3132 60 2.1440 2.1078 -0.0247 -0.0362 1.4642 61 0.0000 0.0000 0.0000 0.0000 62 2.0687 1.8995 -0.1744 -0.1692 0.9701 63 -0.0311 -0.1269 0.0093 -0.0958 64 -2.1464 -2.5246 2.6402 -0.3782 -0.1433 65 -1.0590 -1.2376 -0.1742 -0.1786 1.0252 66 3.1244 3.0192 -3.1321 -0.1052 0.0336 67 1.0091 0.6214 -0.5012 -0.3876 0.7734 68 0.0000 0.0000 0.0000 0.0000 69 2.0872 2.0723 0.0219 -0.0150 -0.6845 70 -2.1014 -2.0504 0.0466 0.0510 1.0934 71 2.1014 2.0504 -0.0466 -0.0510 1.0934 72 -2.0946 -2.1605 -0.0247 -0.0659 2.6657 73 0.0000 0.0000 0.0000 0.0000 74 -2.0872 -2.0723 -0.0219 0.0150 -0.6845 75 0.0000 0.0000 0.0000 0.0000 76 2.0946 2.1605 0.0247 0.0659 2.6657 77 -2.0687 -1.8995 0.1744 0.1692 0.9701 78 1.0590 1.2376 0.1742 0.1786 1.0252 79 2.1464 2.5246 -2.6402 0.3782 -0.1433 80 -1.0091 -0.6214 0.5012 0.3876 0.7734 81 0.0311 0.1269 -0.0093 0.0958 82 -3.1244 -3.0192 3.1321 0.1052 0.0336 83 1.7199 1.8924 0.1744 0.1725 0.9893 84 3.1340 -2.7357 -2.6402 -5.8696 2.2232 85 -0.0125 0.0758 -0.0093 0.0883 86 -1.4074 -1.2447 0.1742 0.1627 0.9341 87 0.0067 0.4104 0.5012 0.4037 0.8055 88 -3.1397 -3.0613 3.1321 0.0785 0.0251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4743 3.362 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,8) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4358 1.5481 3.362 estimate D2E/DX2 ! ! R8 R(3,10) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(3,11) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,12) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(4,13) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,15) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(6,16) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.2127 61.0382 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5527 121.8702 112.9109 estimate D2E/DX2 ! ! A3 A(2,1,8) 120.0226 121.6516 113.0432 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1881 98.0318 111.4156 estimate D2E/DX2 ! ! A5 A(6,1,8) 107.0177 111.9555 112.9152 estimate D2E/DX2 ! ! A6 A(7,1,8) 115.8595 116.4776 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3545 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,9) 117.3637 118.9818 115.7269 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.2813 115.7269 118.9818 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0432 100.0 61.0382 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.4667 113.0432 121.6516 estimate D2E/DX2 ! ! A12 A(2,3,11) 119.9793 112.9109 121.8702 estimate D2E/DX2 ! ! A13 A(4,3,10) 117.1478 112.9152 111.9555 estimate D2E/DX2 ! ! A14 A(4,3,11) 108.7249 111.4156 98.0318 estimate D2E/DX2 ! ! A15 A(10,3,11) 108.7949 106.6601 116.4776 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0432 100.0 61.0382 estimate D2E/DX2 ! ! A17 A(3,4,12) 108.7249 111.4156 98.0318 estimate D2E/DX2 ! ! A18 A(3,4,13) 117.1478 112.9152 111.9555 estimate D2E/DX2 ! ! A19 A(5,4,12) 119.9793 112.9109 121.8702 estimate D2E/DX2 ! ! A20 A(5,4,13) 118.4667 113.0432 121.6516 estimate D2E/DX2 ! ! A21 A(12,4,13) 108.7949 106.6601 116.4776 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3545 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.2813 115.7269 118.9818 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.3637 118.9818 115.7269 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.2127 61.0382 100.0 estimate D2E/DX2 ! ! A26 A(1,6,15) 99.1881 98.0318 111.4156 estimate D2E/DX2 ! ! A27 A(1,6,16) 107.0177 111.9555 112.9152 estimate D2E/DX2 ! ! A28 A(5,6,15) 121.5527 121.8702 112.9109 estimate D2E/DX2 ! ! A29 A(5,6,16) 120.0226 121.6516 113.0432 estimate D2E/DX2 ! ! A30 A(15,6,16) 115.8595 116.4776 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -108.4271 -98.5413 -118.5276 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 71.3149 80.6385 60.676 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 156.7418 -179.564 122.9801 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -23.5162 -0.3842 -57.8163 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -4.344 0.7139 1.7811 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 175.398 179.8937 -179.0153 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) -120.6645 -122.0966 -119.5893 estimate D2E/DX2 ! ! D9 D(2,1,6,16) 118.5668 115.0591 120.4014 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 120.6645 122.0966 119.5893 estimate D2E/DX2 ! ! D11 D(7,1,6,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(7,1,6,16) -120.7687 -122.8443 -120.0093 estimate D2E/DX2 ! ! D13 D(8,1,6,5) -118.5668 -115.0591 -120.4014 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 120.7687 122.8443 120.0093 estimate D2E/DX2 ! ! D15 D(8,1,6,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 108.8336 118.5276 98.5413 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -7.2698 -1.7811 -0.7139 estimate D2E/DX2 ! ! D18 D(1,2,3,11) -144.6515 -122.9801 179.564 estimate D2E/DX2 ! ! D19 D(9,2,3,4) -70.9086 -60.676 -80.6385 estimate D2E/DX2 ! ! D20 D(9,2,3,10) 172.988 179.0153 -179.8937 estimate D2E/DX2 ! ! D21 D(9,2,3,11) 35.6063 57.8163 0.3842 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 118.7312 119.5893 122.0966 estimate D2E/DX2 ! ! D24 D(2,3,4,13) -117.4809 -120.4014 -115.0591 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 117.4809 120.4014 115.0591 estimate D2E/DX2 ! ! D26 D(10,3,4,12) -123.7879 -120.0093 -122.8443 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) -118.7312 -119.5893 -122.0966 estimate D2E/DX2 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(11,3,4,13) 123.7879 120.0093 122.8443 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -108.8336 -118.5276 -98.5413 estimate D2E/DX2 ! ! D32 D(3,4,5,14) 70.9086 60.676 80.6385 estimate D2E/DX2 ! ! D33 D(12,4,5,6) 144.6515 122.9801 -179.564 estimate D2E/DX2 ! ! D34 D(12,4,5,14) -35.6063 -57.8163 -0.3842 estimate D2E/DX2 ! ! D35 D(13,4,5,6) 7.2698 1.7811 0.7139 estimate D2E/DX2 ! ! D36 D(13,4,5,14) -172.988 -179.0153 179.8937 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 108.4271 98.5413 118.5276 estimate D2E/DX2 ! ! D38 D(4,5,6,15) -156.7418 179.564 -122.9801 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 4.344 -0.7139 -1.7811 estimate D2E/DX2 ! ! D40 D(14,5,6,1) -71.3149 -80.6385 -60.676 estimate D2E/DX2 ! ! D41 D(14,5,6,15) 23.5162 0.3842 57.8163 estimate D2E/DX2 ! ! D42 D(14,5,6,16) -175.398 -179.8937 179.0153 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 -0.763078 -2.802536 0.076469 2 6 0 -1.113001 -1.460411 -0.206580 3 6 0 -0.962387 -0.364891 0.687187 4 6 0 0.797891 0.195996 -0.900248 5 6 0 0.327324 -1.001472 -1.505478 6 6 0 1.025047 -2.232777 -1.536078 7 1 0 -1.221258 -3.638338 -0.459045 8 1 0 -0.273819 -3.052578 1.021600 9 1 0 -1.529045 -1.247671 -1.193404 10 1 0 -0.658440 -0.570521 1.716992 11 1 0 -1.700536 0.441572 0.692153 12 1 0 0.567015 1.164093 -1.352745 13 1 0 1.822818 0.220095 -0.520628 14 1 0 -0.654495 -0.969009 -1.982082 15 1 0 0.819182 -2.988182 -2.299131 16 1 0 1.976749 -2.335468 -1.007983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415579 0.000000 3 C 2.520876 1.421854 0.000000 4 C 3.518778 2.622283 2.435800 0.000000 5 C 2.633508 1.993062 2.622283 1.421854 0.000000 6 C 2.474333 2.633508 3.518778 2.520876 1.415579 7 H 1.093284 2.195183 3.477976 4.355886 3.232057 8 H 1.093237 2.178910 2.794570 3.923684 3.309763 9 H 2.148694 1.091866 2.153375 2.754042 1.898449 10 H 2.772031 2.167639 1.093237 3.091665 3.397317 11 H 3.432511 2.184137 1.093284 2.972908 3.320267 12 H 4.421080 3.320267 2.972908 1.093284 2.184137 13 H 4.022398 3.397317 3.091665 1.093237 2.167639 14 H 2.758848 1.898449 2.754042 2.153375 1.091866 15 H 2.860330 3.232057 4.355886 3.477976 2.195183 16 H 2.983427 3.309763 3.923684 2.794570 2.178910 6 7 8 9 10 6 C 0.000000 7 H 2.860330 0.000000 8 H 2.983427 1.852853 0.000000 9 H 2.758848 2.519783 3.120821 0.000000 10 H 4.022398 3.803078 2.606168 3.112377 0.000000 11 H 4.421080 4.266220 3.788554 2.537376 1.777805 12 H 3.432511 5.201920 4.911704 3.199292 3.732815 13 H 2.772031 4.915049 4.181477 3.720478 3.433462 14 H 2.148695 3.125089 3.675361 1.210167 3.720478 15 H 1.093284 2.823476 3.496577 3.125089 4.915049 16 H 1.093237 3.496577 3.114243 3.675361 4.181477 11 12 13 14 15 11 H 0.000000 12 H 3.137743 0.000000 13 H 3.732815 1.777805 0.000000 14 H 3.199292 2.537376 3.112377 0.000000 15 H 5.201920 4.266220 3.803078 2.519783 0.000000 16 H 4.911704 3.788554 2.606168 3.120821 1.852853 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718970 1.047130 1.237166 2 6 0 0.373745 0.179990 0.996531 3 6 0 0.373745 -1.224525 1.217900 4 6 0 0.373745 -1.224525 -1.217900 5 6 0 0.373745 0.179990 -0.996531 6 6 0 -0.718970 1.047130 -1.237166 7 1 0 -0.573063 2.116478 1.411738 8 1 0 -1.681245 0.638689 1.557121 9 1 0 1.290785 0.624939 0.605083 10 1 0 -0.489286 -1.673425 1.716731 11 1 0 1.281686 -1.722252 1.568871 12 1 0 1.281686 -1.722252 -1.568871 13 1 0 -0.489286 -1.673425 -1.716731 14 1 0 1.290785 0.624939 -0.605083 15 1 0 -0.573063 2.116478 -1.411738 16 1 0 -1.681245 0.638689 -1.557121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2842234 3.7917522 2.3171884 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 226.5410157262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.38D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.411767931 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0025 ********************************************************************** 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 -- -11.17938 -11.17857 -11.17842 -11.17775 -11.17577 Alpha occ. eigenvalues -- -11.17490 -1.10923 -1.01573 -0.92390 -0.87922 Alpha occ. eigenvalues -- -0.82549 -0.71034 -0.66471 -0.60734 -0.60326 Alpha occ. eigenvalues -- -0.56700 -0.54271 -0.53079 -0.51101 -0.48725 Alpha occ. eigenvalues -- -0.44017 -0.26591 -0.25398 Alpha virt. eigenvalues -- 0.09332 0.11017 0.23612 0.29121 0.30401 Alpha virt. eigenvalues -- 0.31684 0.34754 0.34787 0.35538 0.35719 Alpha virt. eigenvalues -- 0.36969 0.39229 0.48975 0.50355 0.54014 Alpha virt. eigenvalues -- 0.58121 0.62256 0.83010 0.86549 0.94710 Alpha virt. eigenvalues -- 0.97208 0.97870 1.02547 1.02886 1.03970 Alpha virt. eigenvalues -- 1.05854 1.05911 1.10877 1.15492 1.21397 Alpha virt. eigenvalues -- 1.21444 1.25352 1.27527 1.30771 1.30995 Alpha virt. eigenvalues -- 1.34694 1.34785 1.35613 1.35996 1.37083 Alpha virt. eigenvalues -- 1.43277 1.45589 1.59834 1.62249 1.67314 Alpha virt. eigenvalues -- 1.77107 1.82401 2.06223 2.11049 2.31851 Alpha virt. eigenvalues -- 2.95175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271670 0.495603 -0.070704 -0.003630 -0.056410 -0.005942 2 C 0.495603 5.861285 0.432481 -0.054524 -0.506437 -0.056410 3 C -0.070704 0.432481 5.249286 0.074960 -0.054524 -0.003630 4 C -0.003630 -0.054524 0.074960 5.249286 0.432481 -0.070704 5 C -0.056410 -0.506437 -0.054524 0.432481 5.861285 0.495603 6 C -0.005942 -0.056410 -0.003630 -0.070704 0.495603 5.271670 7 H 0.389426 -0.047066 0.001757 -0.000027 0.000842 -0.000673 8 H 0.393145 -0.051635 0.000593 0.000134 0.000989 -0.000921 9 H -0.045434 0.423625 -0.045088 0.002989 -0.054095 0.001720 10 H -0.000226 -0.052830 0.391258 -0.000165 0.001135 0.000104 11 H 0.002011 -0.047776 0.387880 -0.001755 0.000580 -0.000011 12 H -0.000011 0.000580 -0.001755 0.387880 -0.047776 0.002011 13 H 0.000104 0.001135 -0.000165 0.391258 -0.052830 -0.000226 14 H 0.001720 -0.054095 0.002989 -0.045088 0.423625 -0.045434 15 H -0.000673 0.000842 -0.000027 0.001757 -0.047066 0.389426 16 H -0.000921 0.000989 0.000134 0.000593 -0.051635 0.393145 7 8 9 10 11 12 1 C 0.389426 0.393145 -0.045434 -0.000226 0.002011 -0.000011 2 C -0.047066 -0.051635 0.423625 -0.052830 -0.047776 0.000580 3 C 0.001757 0.000593 -0.045088 0.391258 0.387880 -0.001755 4 C -0.000027 0.000134 0.002989 -0.000165 -0.001755 0.387880 5 C 0.000842 0.000989 -0.054095 0.001135 0.000580 -0.047776 6 C -0.000673 -0.000921 0.001720 0.000104 -0.000011 0.002011 7 H 0.463173 -0.022377 -0.000758 0.000027 -0.000049 0.000000 8 H -0.022377 0.466319 0.001978 0.001587 -0.000010 0.000001 9 H -0.000758 0.001978 0.504998 0.002254 -0.002140 0.000155 10 H 0.000027 0.001587 0.002254 0.486109 -0.032459 0.000011 11 H -0.000049 -0.000010 -0.002140 -0.032459 0.482607 -0.000109 12 H 0.000000 0.000001 0.000155 0.000011 -0.000109 0.482607 13 H 0.000001 -0.000015 -0.000116 -0.000138 0.000011 -0.032459 14 H 0.000117 -0.000096 -0.030383 -0.000116 0.000155 -0.002140 15 H -0.000070 0.000005 0.000117 0.000001 0.000000 -0.000049 16 H 0.000005 -0.000165 -0.000096 -0.000015 0.000001 -0.000010 13 14 15 16 1 C 0.000104 0.001720 -0.000673 -0.000921 2 C 0.001135 -0.054095 0.000842 0.000989 3 C -0.000165 0.002989 -0.000027 0.000134 4 C 0.391258 -0.045088 0.001757 0.000593 5 C -0.052830 0.423625 -0.047066 -0.051635 6 C -0.000226 -0.045434 0.389426 0.393145 7 H 0.000001 0.000117 -0.000070 0.000005 8 H -0.000015 -0.000096 0.000005 -0.000165 9 H -0.000116 -0.030383 0.000117 -0.000096 10 H -0.000138 -0.000116 0.000001 -0.000015 11 H 0.000011 0.000155 0.000000 0.000001 12 H -0.032459 -0.002140 -0.000049 -0.000010 13 H 0.486109 0.002254 0.000027 0.001587 14 H 0.002254 0.504998 -0.000758 0.001978 15 H 0.000027 -0.000758 0.463173 -0.022377 16 H 0.001587 0.001978 -0.022377 0.466319 Mulliken charges: 1 1 C -0.369727 2 C -0.345767 3 C -0.365444 4 C -0.365444 5 C -0.345767 6 C -0.369727 7 H 0.215670 8 H 0.210467 9 H 0.240275 10 H 0.203461 11 H 0.211064 12 H 0.211064 13 H 0.203461 14 H 0.240275 15 H 0.215670 16 H 0.210467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056411 2 C -0.105492 3 C 0.049081 4 C 0.049081 5 C -0.105492 6 C 0.056411 Electronic spatial extent (au): = 604.9626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1810 Y= 0.4961 Z= 0.0000 Tot= 0.5281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7738 YY= -37.4024 ZZ= -42.7726 XY= -0.2089 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2091 YY= 1.5805 ZZ= -3.7896 XY= -0.2089 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2778 YYY= 6.5956 ZZZ= 0.0000 XYY= 0.6034 XXY= -1.1424 XXZ= 0.0000 XZZ= -4.6255 YZZ= -5.6238 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.3369 YYYY= -291.6173 ZZZZ= -426.8071 XXXY= 48.7209 XXXZ= 0.0000 YYYX= 46.4755 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1292 XXZZ= -82.8024 YYZZ= -100.7122 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.3601 N-N= 2.265410157262D+02 E-N=-9.907281132382D+02 KE= 2.308282701934D+02 Symmetry A' KE= 1.149075450626D+02 Symmetry A" KE= 1.159207251307D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025498154 0.048016528 0.008222049 2 6 -0.103036135 -0.065548789 0.114157192 3 6 -0.008155906 -0.025747011 -0.004969835 4 6 0.004250660 -0.021793842 -0.016158187 5 6 0.133930357 0.009957092 -0.099541294 6 6 -0.007101220 0.053878441 -0.008368470 7 1 0.013946761 0.014279744 -0.002653808 8 1 -0.004998036 0.005571952 -0.012495803 9 1 -0.043517559 -0.019684095 0.061397903 10 1 0.009693925 -0.001064610 -0.015274178 11 1 0.016567072 -0.002025205 -0.017623008 12 1 -0.016663093 -0.012613508 0.012344249 13 1 -0.014464463 -0.008762324 0.006512071 14 1 0.066321021 0.015314350 -0.037655503 15 1 -0.007872910 0.007327227 0.017023365 16 1 -0.013402321 0.002894051 -0.004916744 ------------------------------------------------------------------- Cartesian Forces: Max 0.133930357 RMS 0.040470438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112722562 RMS 0.036670134 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 --- 0.00732 0.01765 0.01841 0.01841 0.03174 Eigenvalues --- 0.03227 0.03674 0.03863 0.04863 0.04879 Eigenvalues --- 0.05072 0.05101 0.05184 0.05972 0.07410 Eigenvalues --- 0.07468 0.07729 0.08233 0.08389 0.08832 Eigenvalues --- 0.08839 0.10066 0.10233 0.12572 0.15996 Eigenvalues --- 0.16000 0.17476 0.21944 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38108 0.40744 Eigenvalues --- 0.41722 0.428841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D15 D30 D26 D14 1 0.23031 0.22306 0.22214 0.22214 0.22132 D12 D11 D29 D24 D25 1 0.22132 0.21957 0.21396 0.20116 0.20116 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05482 -0.05482 0.01910 0.05101 2 R2 -0.58247 0.58247 0.00000 0.01765 3 R3 0.00413 -0.00413 0.03440 0.01841 4 R4 0.00304 -0.00304 0.00000 0.01841 5 R5 -0.05482 0.05482 0.06975 0.03174 6 R6 0.00000 0.00000 0.00000 0.03227 7 R7 0.58247 -0.58247 0.00000 0.03674 8 R8 -0.00304 0.00304 0.07067 0.03863 9 R9 -0.00413 0.00413 0.00215 0.04863 10 R10 -0.05482 0.05482 0.00000 0.04879 11 R11 -0.00413 0.00413 0.00000 0.05072 12 R12 -0.00304 0.00304 0.00000 0.00732 13 R13 0.05482 -0.05482 0.00613 0.05184 14 R14 0.00000 0.00000 0.00152 0.05972 15 R15 0.00413 -0.00413 0.00000 0.07410 16 R16 0.00304 -0.00304 0.01043 0.07468 17 A1 0.11363 -0.11363 0.01301 0.07729 18 A2 -0.01403 0.01403 0.00000 0.08233 19 A3 -0.01328 0.01328 0.00079 0.08389 20 A4 0.03512 -0.03512 0.00000 0.08832 21 A5 -0.00558 0.00558 0.00063 0.08839 22 A6 -0.01876 0.01876 0.00000 0.10066 23 A7 0.00037 -0.00037 -0.08343 0.10233 24 A8 -0.00979 0.00979 0.00000 0.12572 25 A9 0.00942 -0.00942 0.00088 0.15996 26 A10 -0.11333 0.11333 0.00000 0.16000 27 A11 0.03443 -0.03443 0.00000 0.17476 28 A12 0.03654 -0.03654 0.06539 0.21944 29 A13 0.00292 -0.00292 0.00161 0.34433 30 A14 -0.03828 0.03828 0.00000 0.34436 31 A15 0.03175 -0.03175 -0.01411 0.34436 32 A16 -0.11333 0.11333 0.00000 0.34436 33 A17 -0.03828 0.03828 -0.00106 0.34440 34 A18 0.00292 -0.00292 0.00000 0.34441 35 A19 0.03654 -0.03654 -0.01290 0.34441 36 A20 0.03443 -0.03443 0.00000 0.34441 37 A21 0.03175 -0.03175 -0.03022 0.34598 38 A22 0.00037 -0.00037 0.00000 0.34598 39 A23 0.00942 -0.00942 0.00000 0.38108 40 A24 -0.00979 0.00979 0.00000 0.40744 41 A25 0.11363 -0.11363 -0.01914 0.41722 42 A26 0.03512 -0.03512 -0.07238 0.42884 43 A27 -0.00558 0.00558 0.000001000.00000 44 A28 -0.01403 0.01403 0.000001000.00000 45 A29 -0.01328 0.01328 0.000001000.00000 46 A30 -0.01876 0.01876 0.000001000.00000 47 D1 -0.05546 0.05546 0.000001000.00000 48 D2 -0.05515 0.05515 0.000001000.00000 49 D3 -0.16696 0.16696 0.000001000.00000 50 D4 -0.16665 0.16665 0.000001000.00000 51 D5 0.00131 -0.00131 0.000001000.00000 52 D6 0.00163 -0.00163 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00822 -0.00822 0.000001000.00000 55 D9 0.01520 -0.01520 0.000001000.00000 56 D10 -0.00822 0.00822 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00698 -0.00698 0.000001000.00000 59 D13 -0.01520 0.01520 0.000001000.00000 60 D14 -0.00698 0.00698 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05566 0.05566 0.000001000.00000 63 D17 -0.00242 0.00242 0.000001000.00000 64 D18 -0.16250 0.16250 0.000001000.00000 65 D19 -0.05593 0.05593 0.000001000.00000 66 D20 -0.00270 0.00270 0.000001000.00000 67 D21 -0.16277 0.16277 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00433 -0.00433 0.000001000.00000 70 D24 0.01714 -0.01714 0.000001000.00000 71 D25 -0.01714 0.01714 0.000001000.00000 72 D26 -0.01280 0.01280 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00433 0.00433 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01280 -0.01280 0.000001000.00000 77 D31 0.05566 -0.05566 0.000001000.00000 78 D32 0.05593 -0.05593 0.000001000.00000 79 D33 0.16250 -0.16250 0.000001000.00000 80 D34 0.16277 -0.16277 0.000001000.00000 81 D35 0.00242 -0.00242 0.000001000.00000 82 D36 0.00270 -0.00270 0.000001000.00000 83 D37 0.05546 -0.05546 0.000001000.00000 84 D38 0.16696 -0.16696 0.000001000.00000 85 D39 -0.00131 0.00131 0.000001000.00000 86 D40 0.05515 -0.05515 0.000001000.00000 87 D41 0.16665 -0.16665 0.000001000.00000 88 D42 -0.00163 0.00163 0.000001000.00000 RFO step: Lambda0=5.737154129D-02 Lambda=-1.26431572D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03522056 RMS(Int)= 0.00317793 Iteration 2 RMS(Cart)= 0.00446161 RMS(Int)= 0.00025483 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025482 ClnCor: largest displacement from symmetrization is 1.81D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67506 -0.08898 0.00000 0.00966 0.00967 2.68473 R2 4.67581 0.11272 0.00000 -0.16180 -0.16188 4.51393 R3 2.06601 -0.01546 0.00000 -0.00044 -0.00044 2.06556 R4 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R5 2.68691 -0.05779 0.00000 -0.02457 -0.02459 2.66233 R6 2.06333 -0.04274 0.00000 -0.00509 -0.00509 2.05824 R7 4.60300 0.08792 0.00000 0.23023 0.23030 4.83330 R8 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06351 R9 2.06601 -0.01276 0.00000 -0.00293 -0.00293 2.06308 R10 2.68691 -0.05779 0.00000 -0.02457 -0.02459 2.66233 R11 2.06601 -0.01276 0.00000 -0.00293 -0.00293 2.06308 R12 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06351 R13 2.67506 -0.08898 0.00000 0.00966 0.00967 2.68473 R14 2.06333 -0.04274 0.00000 -0.00509 -0.00509 2.05824 R15 2.06601 -0.01546 0.00000 -0.00044 -0.00044 2.06556 R16 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 A1 1.39998 0.04219 0.00000 0.04986 0.04976 1.44973 A2 2.12149 -0.00341 0.00000 -0.00581 -0.00695 2.11454 A3 2.09479 -0.00626 0.00000 -0.00564 -0.00584 2.08895 A4 1.73116 0.01525 0.00000 0.01577 0.01611 1.74727 A5 1.86781 -0.05290 0.00000 -0.01395 -0.01397 1.85385 A6 2.02213 0.00756 0.00000 -0.00530 -0.00557 2.01656 A7 2.18785 0.06012 0.00000 0.00839 0.00840 2.19625 A8 2.04838 -0.03086 0.00000 -0.00764 -0.00765 2.04073 A9 2.04695 -0.02935 0.00000 -0.00078 -0.00080 2.04615 A10 1.41447 0.04889 0.00000 -0.02639 -0.02645 1.38802 A11 2.06763 -0.01336 0.00000 0.00890 0.00843 2.07606 A12 2.09403 -0.00988 0.00000 0.01056 0.01010 2.10414 A13 2.04462 -0.05657 0.00000 -0.01220 -0.01205 2.03257 A14 1.89761 0.01088 0.00000 -0.01073 -0.01062 1.88699 A15 1.89883 0.01838 0.00000 0.01419 0.01385 1.91268 A16 1.41447 0.04889 0.00000 -0.02639 -0.02645 1.38802 A17 1.89761 0.01088 0.00000 -0.01073 -0.01062 1.88699 A18 2.04462 -0.05657 0.00000 -0.01220 -0.01205 2.03257 A19 2.09403 -0.00988 0.00000 0.01056 0.01010 2.10414 A20 2.06763 -0.01336 0.00000 0.00890 0.00843 2.07606 A21 1.89883 0.01838 0.00000 0.01419 0.01385 1.91268 A22 2.18785 0.06012 0.00000 0.00839 0.00840 2.19625 A23 2.04695 -0.02935 0.00000 -0.00078 -0.00080 2.04615 A24 2.04838 -0.03086 0.00000 -0.00764 -0.00765 2.04073 A25 1.39998 0.04219 0.00000 0.04986 0.04976 1.44973 A26 1.73116 0.01525 0.00000 0.01577 0.01611 1.74727 A27 1.86781 -0.05290 0.00000 -0.01395 -0.01397 1.85385 A28 2.12149 -0.00341 0.00000 -0.00581 -0.00695 2.11454 A29 2.09479 -0.00626 0.00000 -0.00564 -0.00584 2.08895 A30 2.02213 0.00756 0.00000 -0.00530 -0.00557 2.01656 D1 -1.89241 0.07217 0.00000 0.00246 0.00251 -1.88990 D2 1.24468 0.04817 0.00000 -0.00459 -0.00455 1.24013 D3 2.73566 0.02838 0.00000 -0.04686 -0.04668 2.68898 D4 -0.41044 0.00438 0.00000 -0.05391 -0.05374 -0.46417 D5 -0.07582 0.03456 0.00000 0.01407 0.01404 -0.06178 D6 3.06127 0.01056 0.00000 0.00702 0.00699 3.06826 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10599 0.00145 0.00000 0.00330 0.00270 -2.10329 D9 2.06938 0.00576 0.00000 0.00721 0.00689 2.07627 D10 2.10599 -0.00145 0.00000 -0.00330 -0.00270 2.10329 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10781 0.00431 0.00000 0.00392 0.00419 -2.10362 D13 -2.06938 -0.00576 0.00000 -0.00721 -0.00689 -2.07627 D14 2.10781 -0.00431 0.00000 -0.00392 -0.00419 2.10362 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.89950 -0.06925 0.00000 -0.03982 -0.03972 1.85978 D17 -0.12688 -0.02923 0.00000 -0.01281 -0.01266 -0.13955 D18 -2.52465 -0.02962 0.00000 -0.06677 -0.06692 -2.59157 D19 -1.23759 -0.04526 0.00000 -0.03276 -0.03263 -1.27022 D20 3.01921 -0.00524 0.00000 -0.00575 -0.00558 3.01364 D21 0.62145 -0.00563 0.00000 -0.05971 -0.05983 0.56161 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07225 0.00431 0.00000 0.00316 0.00321 2.07546 D24 -2.05043 -0.00415 0.00000 0.00414 0.00407 -2.04636 D25 2.05043 0.00415 0.00000 -0.00414 -0.00407 2.04636 D26 -2.16051 0.00846 0.00000 -0.00097 -0.00086 -2.16136 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07225 -0.00431 0.00000 -0.00316 -0.00321 -2.07546 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16051 -0.00846 0.00000 0.00097 0.00086 2.16136 D31 -1.89950 0.06925 0.00000 0.03982 0.03972 -1.85978 D32 1.23759 0.04526 0.00000 0.03276 0.03263 1.27022 D33 2.52465 0.02962 0.00000 0.06677 0.06692 2.59157 D34 -0.62145 0.00563 0.00000 0.05971 0.05983 -0.56161 D35 0.12688 0.02923 0.00000 0.01281 0.01266 0.13955 D36 -3.01921 0.00524 0.00000 0.00575 0.00558 -3.01364 D37 1.89241 -0.07217 0.00000 -0.00246 -0.00251 1.88990 D38 -2.73566 -0.02838 0.00000 0.04686 0.04668 -2.68898 D39 0.07582 -0.03456 0.00000 -0.01407 -0.01404 0.06178 D40 -1.24468 -0.04817 0.00000 0.00459 0.00455 -1.24013 D41 0.41044 -0.00438 0.00000 0.05391 0.05374 0.46417 D42 -3.06127 -0.01056 0.00000 -0.00702 -0.00699 -3.06826 Item Value Threshold Converged? Maximum Force 0.112723 0.000450 NO RMS Force 0.036670 0.000300 NO Maximum Displacement 0.093301 0.001800 NO RMS Displacement 0.038395 0.001200 NO Predicted change in Energy=-1.883399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727514 -2.796529 0.052306 2 6 0 -1.132581 -1.455897 -0.186450 3 6 0 -1.011452 -0.383854 0.719580 4 6 0 0.836899 0.205096 -0.947279 5 6 0 0.345655 -0.984879 -1.519536 6 6 0 0.998705 -2.246495 -1.504413 7 1 0 -1.199452 -3.631691 -0.471656 8 1 0 -0.224446 -3.051419 0.988435 9 1 0 -1.565957 -1.237843 -1.161607 10 1 0 -0.694925 -0.590771 1.743973 11 1 0 -1.740720 0.428579 0.718862 12 1 0 0.598286 1.173869 -1.390475 13 1 0 1.856596 0.222234 -0.557011 14 1 0 -0.626172 -0.938394 -2.009113 15 1 0 0.804120 -2.993283 -2.278495 16 1 0 1.942927 -2.360818 -0.966121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420697 0.000000 3 C 2.519301 1.408843 0.000000 4 C 3.529350 2.686375 2.557672 0.000000 5 C 2.627633 2.045521 2.686375 1.408843 0.000000 6 C 2.388670 2.627633 3.529350 2.519301 1.420697 7 H 1.093050 2.195426 3.464511 4.369654 3.238984 8 H 1.092878 2.179622 2.794202 3.934251 3.299321 9 H 2.146177 1.089171 2.139074 2.811000 1.961214 10 H 2.779958 2.160212 1.091963 3.197300 3.447987 11 H 3.445607 2.177308 1.091732 3.077351 3.370645 12 H 4.427576 3.370645 3.077351 1.091732 2.177308 13 H 4.020176 3.447987 3.197300 1.091963 2.160212 14 H 2.777118 1.961214 2.811000 2.139074 1.089171 15 H 2.795934 3.238984 4.369654 3.464511 2.195426 16 H 2.891071 3.299321 3.934251 2.794202 2.179622 6 7 8 9 10 6 C 0.000000 7 H 2.795934 0.000000 8 H 2.891071 1.849113 0.000000 9 H 2.777118 2.518108 3.116310 0.000000 10 H 4.020176 3.796150 2.616673 3.101579 0.000000 11 H 4.427576 4.265689 3.805541 2.518664 1.784268 12 H 3.445607 5.212437 4.918247 3.248489 3.822448 13 H 2.779958 4.919293 4.175636 3.769778 3.530689 14 H 2.146177 3.153771 3.689383 1.300435 3.769778 15 H 1.093050 2.772459 3.425516 3.153771 4.919293 16 H 1.092878 3.425516 2.999120 3.689383 4.175636 11 12 13 14 15 11 H 0.000000 12 H 3.236620 0.000000 13 H 3.822448 1.784268 0.000000 14 H 3.248489 2.518664 3.101579 0.000000 15 H 5.212437 4.265689 3.796150 2.518108 0.000000 16 H 4.918247 3.805541 2.616673 3.116310 1.849113 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726270 1.047595 1.194335 2 6 0 0.377727 0.170023 1.022761 3 6 0 0.377727 -1.215351 1.278836 4 6 0 0.377727 -1.215351 -1.278836 5 6 0 0.377727 0.170023 -1.022761 6 6 0 -0.726270 1.047595 -1.194335 7 1 0 -0.577038 2.113271 1.386230 8 1 0 -1.695380 0.645045 1.499560 9 1 0 1.302726 0.608066 0.650218 10 1 0 -0.491392 -1.662930 1.765344 11 1 0 1.285984 -1.717054 1.618310 12 1 0 1.285984 -1.717054 -1.618310 13 1 0 -0.491392 -1.662930 -1.765344 14 1 0 1.302726 0.608066 -0.650218 15 1 0 -0.577038 2.113271 -1.386230 16 1 0 -1.695380 0.645045 -1.499560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2902596 3.7157990 2.2908792 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 225.7837016247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000676 Ang= -0.08 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.438520211 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007309581 0.028260869 -0.006659868 2 6 -0.093499649 -0.019311165 0.110330236 3 6 -0.030550818 -0.050624889 -0.002410352 4 6 0.015937904 -0.035811942 -0.044334294 5 6 0.114512608 0.046968875 -0.077257063 6 6 -0.016004146 0.020832294 0.014364658 7 1 0.010106827 0.014627856 -0.000347397 8 1 -0.006318127 0.005497579 -0.011687184 9 1 -0.033519715 -0.016527549 0.049574003 10 1 0.009583818 -0.000351041 -0.014143448 11 1 0.018895680 0.000831800 -0.018249393 12 1 -0.018307594 -0.011022476 0.015300850 13 1 -0.013631968 -0.007748409 0.006792754 14 1 0.053688127 0.011259945 -0.029070803 15 1 -0.005645377 0.009608648 0.013858081 16 1 -0.012557150 0.003509606 -0.006060779 ------------------------------------------------------------------- Cartesian Forces: Max 0.114512608 RMS 0.035966678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091466544 RMS 0.030654141 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 --- -0.15720 0.00718 0.01776 0.01841 0.01973 Eigenvalues --- 0.03208 0.03442 0.03798 0.04755 0.04768 Eigenvalues --- 0.05228 0.05280 0.05597 0.06013 0.07437 Eigenvalues --- 0.07455 0.07823 0.08110 0.08255 0.08662 Eigenvalues --- 0.08721 0.10092 0.11347 0.12450 0.15980 Eigenvalues --- 0.15999 0.17539 0.21956 0.34401 0.34433 Eigenvalues --- 0.34436 0.34436 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34571 0.34598 0.37525 0.38211 Eigenvalues --- 0.40719 0.428161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D41 D4 D3 1 0.57705 -0.57514 -0.17157 0.17157 0.17140 D38 D33 D18 D21 D34 1 -0.17140 -0.16876 0.16876 0.16848 -0.16848 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05458 -0.05458 -0.02188 -0.15720 2 R2 -0.57705 0.57705 0.00000 0.00718 3 R3 0.00412 -0.00412 0.00000 0.01776 4 R4 0.00304 -0.00304 0.00000 0.01841 5 R5 -0.05428 0.05428 -0.00623 0.01973 6 R6 0.00014 -0.00014 0.00000 0.03208 7 R7 0.57514 -0.57514 -0.01412 0.03442 8 R8 -0.00295 0.00295 0.00000 0.03798 9 R9 -0.00402 0.00402 0.00996 0.04755 10 R10 -0.05428 0.05428 0.00000 0.04768 11 R11 -0.00402 0.00402 0.03742 0.05228 12 R12 -0.00295 0.00295 0.00000 0.05280 13 R13 0.05458 -0.05458 0.04854 0.05597 14 R14 0.00014 -0.00014 -0.00656 0.06013 15 R15 0.00412 -0.00412 0.00253 0.07437 16 R16 0.00304 -0.00304 0.00000 0.07455 17 A1 0.11179 -0.11179 0.00421 0.07823 18 A2 -0.02003 0.02003 0.00000 0.08110 19 A3 -0.01582 0.01582 -0.00343 0.08255 20 A4 0.04193 -0.04193 0.00222 0.08662 21 A5 0.00162 -0.00162 0.00000 0.08721 22 A6 -0.02313 0.02313 0.00000 0.10092 23 A7 -0.00033 0.00033 -0.08575 0.11347 24 A8 -0.00932 0.00932 0.00000 0.12450 25 A9 0.00964 -0.00964 0.00014 0.15980 26 A10 -0.11254 0.11254 0.00000 0.15999 27 A11 0.03247 -0.03247 0.00000 0.17539 28 A12 0.03387 -0.03387 0.05645 0.21956 29 A13 -0.00260 0.00260 -0.00985 0.34401 30 A14 -0.04305 0.04305 0.00024 0.34433 31 A15 0.03514 -0.03514 0.00000 0.34436 32 A16 -0.11254 0.11254 0.00000 0.34436 33 A17 -0.04305 0.04305 -0.00078 0.34439 34 A18 -0.00260 0.00260 -0.00255 0.34441 35 A19 0.03387 -0.03387 0.00000 0.34441 36 A20 0.03247 -0.03247 0.00000 0.34441 37 A21 0.03514 -0.03514 -0.02912 0.34571 38 A22 -0.00033 0.00033 0.00000 0.34598 39 A23 0.00964 -0.00964 -0.01984 0.37525 40 A24 -0.00932 0.00932 0.00000 0.38211 41 A25 0.11179 -0.11179 0.00000 0.40719 42 A26 0.04193 -0.04193 -0.06701 0.42816 43 A27 0.00162 -0.00162 0.000001000.00000 44 A28 -0.02003 0.02003 0.000001000.00000 45 A29 -0.01582 0.01582 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 -0.05518 0.05518 0.000001000.00000 48 D2 -0.05534 0.05534 0.000001000.00000 49 D3 -0.17140 0.17140 0.000001000.00000 50 D4 -0.17157 0.17157 0.000001000.00000 51 D5 0.00863 -0.00863 0.000001000.00000 52 D6 0.00847 -0.00847 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00675 -0.00675 0.000001000.00000 55 D9 0.01319 -0.01319 0.000001000.00000 56 D10 -0.00675 0.00675 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00644 -0.00644 0.000001000.00000 59 D13 -0.01319 0.01319 0.000001000.00000 60 D14 -0.00644 0.00644 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05439 0.05439 0.000001000.00000 63 D17 0.00591 -0.00591 0.000001000.00000 64 D18 -0.16876 0.16876 0.000001000.00000 65 D19 -0.05412 0.05412 0.000001000.00000 66 D20 0.00618 -0.00618 0.000001000.00000 67 D21 -0.16848 0.16848 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00639 -0.00639 0.000001000.00000 70 D24 0.01611 -0.01611 0.000001000.00000 71 D25 -0.01611 0.01611 0.000001000.00000 72 D26 -0.00972 0.00972 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00639 0.00639 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00972 -0.00972 0.000001000.00000 77 D31 0.05439 -0.05439 0.000001000.00000 78 D32 0.05412 -0.05412 0.000001000.00000 79 D33 0.16876 -0.16876 0.000001000.00000 80 D34 0.16848 -0.16848 0.000001000.00000 81 D35 -0.00591 0.00591 0.000001000.00000 82 D36 -0.00618 0.00618 0.000001000.00000 83 D37 0.05518 -0.05518 0.000001000.00000 84 D38 0.17140 -0.17140 0.000001000.00000 85 D39 -0.00863 0.00863 0.000001000.00000 86 D40 0.05534 -0.05534 0.000001000.00000 87 D41 0.17157 -0.17157 0.000001000.00000 88 D42 -0.00847 0.00847 0.000001000.00000 RFO step: Lambda0=2.987601158D-03 Lambda=-8.81393179D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07125158 RMS(Int)= 0.00248325 Iteration 2 RMS(Cart)= 0.00324012 RMS(Int)= 0.00048717 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00048713 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048713 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68473 -0.05431 0.00000 -0.03247 -0.03247 2.65226 R2 4.51393 0.07181 0.00000 0.20535 0.20536 4.71929 R3 2.06556 -0.01537 0.00000 -0.01070 -0.01070 2.05486 R4 2.06524 -0.01420 0.00000 -0.00981 -0.00981 2.05543 R5 2.66233 -0.07734 0.00000 -0.04135 -0.04135 2.62098 R6 2.05824 -0.03436 0.00000 -0.02204 -0.02204 2.03619 R7 4.83330 0.09147 0.00000 0.09987 0.09987 4.93317 R8 2.06351 -0.01042 0.00000 -0.00659 -0.00659 2.05692 R9 2.06308 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R10 2.66233 -0.07734 0.00000 -0.04135 -0.04135 2.62098 R11 2.06308 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R12 2.06351 -0.01042 0.00000 -0.00659 -0.00659 2.05692 R13 2.68473 -0.05431 0.00000 -0.03247 -0.03247 2.65226 R14 2.05824 -0.03436 0.00000 -0.02204 -0.02204 2.03619 R15 2.06556 -0.01537 0.00000 -0.01070 -0.01070 2.05486 R16 2.06524 -0.01420 0.00000 -0.00981 -0.00981 2.05543 A1 1.44973 0.03976 0.00000 0.04333 0.04241 1.49214 A2 2.11454 -0.00474 0.00000 -0.00397 -0.00441 2.11013 A3 2.08895 -0.00596 0.00000 -0.00604 -0.00526 2.08370 A4 1.74727 0.01122 0.00000 0.00953 0.01003 1.75730 A5 1.85385 -0.04358 0.00000 -0.05114 -0.05097 1.80288 A6 2.01656 0.00721 0.00000 0.00865 0.00843 2.02499 A7 2.19625 0.04552 0.00000 0.03227 0.03231 2.22856 A8 2.04073 -0.02178 0.00000 -0.01360 -0.01391 2.02682 A9 2.04615 -0.02394 0.00000 -0.01904 -0.01934 2.02680 A10 1.38802 0.03386 0.00000 0.06288 0.06217 1.45019 A11 2.07606 -0.00884 0.00000 -0.01292 -0.01142 2.06464 A12 2.10414 -0.00570 0.00000 -0.00962 -0.01056 2.09357 A13 2.03257 -0.04727 0.00000 -0.06387 -0.06389 1.96868 A14 1.88699 0.00873 0.00000 0.01282 0.01328 1.90027 A15 1.91268 0.01557 0.00000 0.01330 0.01285 1.92553 A16 1.38802 0.03386 0.00000 0.06288 0.06217 1.45019 A17 1.88699 0.00873 0.00000 0.01282 0.01328 1.90027 A18 2.03257 -0.04727 0.00000 -0.06387 -0.06389 1.96868 A19 2.10414 -0.00570 0.00000 -0.00962 -0.01056 2.09357 A20 2.07606 -0.00884 0.00000 -0.01292 -0.01142 2.06464 A21 1.91268 0.01557 0.00000 0.01330 0.01285 1.92553 A22 2.19625 0.04552 0.00000 0.03227 0.03231 2.22856 A23 2.04615 -0.02394 0.00000 -0.01904 -0.01934 2.02680 A24 2.04073 -0.02178 0.00000 -0.01360 -0.01391 2.02682 A25 1.44973 0.03976 0.00000 0.04333 0.04241 1.49214 A26 1.74727 0.01122 0.00000 0.00953 0.01003 1.75730 A27 1.85385 -0.04358 0.00000 -0.05114 -0.05097 1.80288 A28 2.11454 -0.00474 0.00000 -0.00397 -0.00441 2.11013 A29 2.08895 -0.00596 0.00000 -0.00604 -0.00526 2.08370 A30 2.01656 0.00721 0.00000 0.00865 0.00843 2.02499 D1 -1.88990 0.05872 0.00000 0.10378 0.10406 -1.78584 D2 1.24013 0.03684 0.00000 0.06543 0.06544 1.30557 D3 2.68898 0.02180 0.00000 0.06675 0.06714 2.75612 D4 -0.46417 -0.00008 0.00000 0.02840 0.02852 -0.43565 D5 -0.06178 0.03056 0.00000 0.06891 0.06896 0.00718 D6 3.06826 0.00868 0.00000 0.03056 0.03034 3.09859 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10329 -0.00016 0.00000 -0.00148 -0.00196 -2.10525 D9 2.07627 0.00338 0.00000 0.00408 0.00336 2.07963 D10 2.10329 0.00016 0.00000 0.00148 0.00196 2.10525 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10362 0.00354 0.00000 0.00556 0.00532 -2.09830 D13 -2.07627 -0.00338 0.00000 -0.00408 -0.00336 -2.07963 D14 2.10362 -0.00354 0.00000 -0.00556 -0.00532 2.09830 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.85978 -0.06047 0.00000 -0.09396 -0.09411 1.76567 D17 -0.13955 -0.02369 0.00000 -0.05320 -0.05324 -0.19279 D18 -2.59157 -0.03112 0.00000 -0.04342 -0.04384 -2.63540 D19 -1.27022 -0.03855 0.00000 -0.05554 -0.05553 -1.32575 D20 3.01364 -0.00177 0.00000 -0.01478 -0.01465 2.99898 D21 0.56161 -0.00919 0.00000 -0.00500 -0.00525 0.55637 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.07546 0.00293 0.00000 0.00656 0.00752 2.08299 D24 -2.04636 -0.00356 0.00000 -0.01168 -0.01034 -2.05670 D25 2.04636 0.00356 0.00000 0.01168 0.01034 2.05670 D26 -2.16136 0.00649 0.00000 0.01825 0.01787 -2.14350 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.07546 -0.00293 0.00000 -0.00656 -0.00752 -2.08299 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16136 -0.00649 0.00000 -0.01825 -0.01787 2.14350 D31 -1.85978 0.06047 0.00000 0.09396 0.09411 -1.76567 D32 1.27022 0.03855 0.00000 0.05554 0.05553 1.32575 D33 2.59157 0.03112 0.00000 0.04342 0.04384 2.63540 D34 -0.56161 0.00919 0.00000 0.00500 0.00525 -0.55637 D35 0.13955 0.02369 0.00000 0.05320 0.05324 0.19279 D36 -3.01364 0.00177 0.00000 0.01478 0.01465 -2.99898 D37 1.88990 -0.05872 0.00000 -0.10378 -0.10406 1.78584 D38 -2.68898 -0.02180 0.00000 -0.06675 -0.06714 -2.75612 D39 0.06178 -0.03056 0.00000 -0.06891 -0.06896 -0.00718 D40 -1.24013 -0.03684 0.00000 -0.06543 -0.06544 -1.30557 D41 0.46417 0.00008 0.00000 -0.02840 -0.02852 0.43565 D42 -3.06826 -0.00868 0.00000 -0.03056 -0.03034 -3.09859 Item Value Threshold Converged? Maximum Force 0.091467 0.000450 NO RMS Force 0.030654 0.000300 NO Maximum Displacement 0.285194 0.001800 NO RMS Displacement 0.072318 0.001200 NO Predicted change in Energy=-1.019596D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770783 -2.802209 0.085691 2 6 0 -1.214381 -1.485106 -0.110050 3 6 0 -1.034701 -0.396199 0.729984 4 6 0 0.851841 0.204920 -0.971317 5 6 0 0.430980 -0.960836 -1.593852 6 6 0 1.033968 -2.227152 -1.541849 7 1 0 -1.247422 -3.634069 -0.427374 8 1 0 -0.221374 -3.051419 0.990739 9 1 0 -1.716875 -1.287266 -1.042457 10 1 0 -0.655315 -0.576305 1.734179 11 1 0 -1.767451 0.407598 0.741460 12 1 0 0.627745 1.170792 -1.418549 13 1 0 1.840793 0.219043 -0.516834 14 1 0 -0.490774 -0.896587 -2.148165 15 1 0 0.848757 -2.966152 -2.317727 16 1 0 1.944960 -2.361149 -0.962880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403515 0.000000 3 C 2.504726 1.386961 0.000000 4 C 3.576731 2.804861 2.610519 0.000000 5 C 2.766904 2.276783 2.804861 1.386961 0.000000 6 C 2.497340 2.766904 3.576731 2.504726 1.403515 7 H 1.087387 2.172516 3.445073 4.409151 3.365097 8 H 1.087689 2.156649 2.789209 3.950341 3.387655 9 H 2.112548 1.077508 2.097834 2.971529 2.241400 10 H 2.772273 2.130646 1.088476 3.193985 3.521887 11 H 3.424360 2.147855 1.087724 3.136141 3.487032 12 H 4.472511 3.487032 3.136141 1.087724 2.147855 13 H 4.038729 3.521887 3.193985 1.088476 2.130646 14 H 2.949562 2.241400 2.971529 2.097834 1.077508 15 H 2.902794 3.365097 4.409151 3.445073 2.172516 16 H 2.944367 3.387655 3.950341 2.789209 2.156649 6 7 8 9 10 6 C 0.000000 7 H 2.902794 0.000000 8 H 2.944367 1.844804 0.000000 9 H 2.949562 2.471072 3.079390 0.000000 10 H 4.038729 3.791151 2.620534 3.056481 0.000000 11 H 4.472511 4.239301 3.797011 2.461195 1.786169 12 H 3.424360 5.252177 4.934849 3.417709 3.826001 13 H 2.772273 4.938780 4.149847 3.899006 3.454011 14 H 2.112548 3.320759 3.816882 1.696627 3.899006 15 H 1.087387 2.900606 3.478275 3.320759 4.938780 16 H 1.087689 3.478275 2.997683 3.816882 4.149847 11 12 13 14 15 11 H 0.000000 12 H 3.314373 0.000000 13 H 3.826001 1.786169 0.000000 14 H 3.417709 2.461195 3.056481 0.000000 15 H 5.252177 4.239301 3.791151 2.471072 0.000000 16 H 4.934849 3.797011 2.620534 3.079390 1.844804 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715858 1.045629 1.248670 2 6 0 0.373805 0.167946 1.138392 3 6 0 0.373805 -1.208940 1.305259 4 6 0 0.373805 -1.208940 -1.305259 5 6 0 0.373805 0.167946 -1.138392 6 6 0 -0.715858 1.045629 -1.248670 7 1 0 -0.562937 2.103160 1.450303 8 1 0 -1.697338 0.649172 1.498841 9 1 0 1.312310 0.610762 0.848313 10 1 0 -0.513499 -1.677556 1.727006 11 1 0 1.270947 -1.713349 1.657187 12 1 0 1.270947 -1.713349 -1.657187 13 1 0 -0.513499 -1.677556 -1.727006 14 1 0 1.312310 0.610762 -0.848313 15 1 0 -0.562937 2.103160 -1.450303 16 1 0 -1.697338 0.649172 -1.498841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3265360 3.4193923 2.1843295 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 222.9324067413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002023 Ang= 0.23 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.510135732 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008279031 0.026808759 -0.003958763 2 6 -0.047350795 -0.019946445 0.053025720 3 6 -0.014605515 -0.029759629 0.007604673 4 6 0.017717592 -0.019460347 -0.021544592 5 6 0.058692817 0.013842789 -0.042605350 6 6 -0.013019721 0.020022226 0.015248642 7 1 0.009888128 0.011040445 -0.002214761 8 1 -0.004778723 0.002461287 -0.008460916 9 1 -0.013612747 -0.006276817 0.015373061 10 1 0.008930359 0.001730683 -0.011379362 11 1 0.016302684 0.002168916 -0.016670000 12 1 -0.017149518 -0.008490135 0.013497492 13 1 -0.011692111 -0.004840363 0.007218165 14 1 0.017175340 0.003533353 -0.012391909 15 1 -0.006200647 0.005913994 0.012294239 16 1 -0.008576177 0.001251285 -0.005036338 ------------------------------------------------------------------- Cartesian Forces: Max 0.058692817 RMS 0.019319780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037312098 RMS 0.013782453 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.18105 0.00660 0.01803 0.01848 0.02000 Eigenvalues --- 0.02507 0.03148 0.04193 0.04786 0.05189 Eigenvalues --- 0.05481 0.05590 0.05940 0.06798 0.07367 Eigenvalues --- 0.07714 0.07936 0.07946 0.08260 0.08313 Eigenvalues --- 0.08406 0.10196 0.12184 0.15366 0.15971 Eigenvalues --- 0.15982 0.17761 0.32039 0.34347 0.34433 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.36915 0.38493 0.39942 Eigenvalues --- 0.40868 0.528641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D38 D41 1 0.58062 -0.57714 0.17005 -0.17005 -0.16960 D4 D33 D18 D21 D34 1 0.16960 -0.16582 0.16582 0.16581 -0.16581 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05479 -0.05479 -0.01047 -0.18105 2 R2 -0.58062 0.58062 0.00000 0.00660 3 R3 0.00420 -0.00420 0.00000 0.01803 4 R4 0.00311 -0.00311 0.00000 0.01848 5 R5 -0.05408 0.05408 -0.00119 0.02000 6 R6 0.00025 -0.00025 0.02013 0.02507 7 R7 0.57714 -0.57714 0.00000 0.03148 8 R8 -0.00293 0.00293 0.00000 0.04193 9 R9 -0.00400 0.00400 0.01075 0.04786 10 R10 -0.05408 0.05408 0.00000 0.05189 11 R11 -0.00400 0.00400 0.00000 0.05481 12 R12 -0.00293 0.00293 -0.00335 0.05590 13 R13 0.05479 -0.05479 0.00229 0.05940 14 R14 0.00025 -0.00025 0.00160 0.06798 15 R15 0.00420 -0.00420 0.00000 0.07367 16 R16 0.00311 -0.00311 0.00374 0.07714 17 A1 0.11187 -0.11187 0.00000 0.07936 18 A2 -0.02320 0.02320 -0.00077 0.07946 19 A3 -0.01379 0.01379 0.00390 0.08260 20 A4 0.04220 -0.04220 0.00000 0.08313 21 A5 -0.00035 0.00035 0.01119 0.08406 22 A6 -0.02186 0.02186 0.00000 0.10196 23 A7 -0.00054 0.00054 0.00000 0.12184 24 A8 -0.00909 0.00909 -0.01978 0.15366 25 A9 0.00964 -0.00964 0.00108 0.15971 26 A10 -0.11296 0.11296 0.00000 0.15982 27 A11 0.03033 -0.03033 0.00000 0.17761 28 A12 0.03880 -0.03880 0.00641 0.32039 29 A13 -0.00023 0.00023 -0.01262 0.34347 30 A14 -0.04405 0.04405 -0.00028 0.34433 31 A15 0.03383 -0.03383 0.00000 0.34436 32 A16 -0.11296 0.11296 0.00000 0.34436 33 A17 -0.04405 0.04405 0.00006 0.34439 34 A18 -0.00023 0.00023 -0.00075 0.34440 35 A19 0.03880 -0.03880 0.00000 0.34441 36 A20 0.03033 -0.03033 0.00000 0.34441 37 A21 0.03383 -0.03383 0.00000 0.34598 38 A22 -0.00054 0.00054 0.00362 0.36915 39 A23 0.00964 -0.00964 0.00000 0.38493 40 A24 -0.00909 0.00909 -0.01019 0.39942 41 A25 0.11187 -0.11187 0.00000 0.40868 42 A26 0.04220 -0.04220 -0.05239 0.52864 43 A27 -0.00035 0.00035 0.000001000.00000 44 A28 -0.02320 0.02320 0.000001000.00000 45 A29 -0.01379 0.01379 0.000001000.00000 46 A30 -0.02186 0.02186 0.000001000.00000 47 D1 -0.05497 0.05497 0.000001000.00000 48 D2 -0.05452 0.05452 0.000001000.00000 49 D3 -0.17005 0.17005 0.000001000.00000 50 D4 -0.16960 0.16960 0.000001000.00000 51 D5 0.00659 -0.00659 0.000001000.00000 52 D6 0.00704 -0.00704 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00345 -0.00345 0.000001000.00000 55 D9 0.01116 -0.01116 0.000001000.00000 56 D10 -0.00345 0.00345 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00771 -0.00771 0.000001000.00000 59 D13 -0.01116 0.01116 0.000001000.00000 60 D14 -0.00771 0.00771 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05320 0.05320 0.000001000.00000 63 D17 0.00446 -0.00446 0.000001000.00000 64 D18 -0.16582 0.16582 0.000001000.00000 65 D19 -0.05319 0.05319 0.000001000.00000 66 D20 0.00447 -0.00447 0.000001000.00000 67 D21 -0.16581 0.16581 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00210 -0.00210 0.000001000.00000 70 D24 0.01348 -0.01348 0.000001000.00000 71 D25 -0.01348 0.01348 0.000001000.00000 72 D26 -0.01138 0.01138 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00210 0.00210 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01138 -0.01138 0.000001000.00000 77 D31 0.05320 -0.05320 0.000001000.00000 78 D32 0.05319 -0.05319 0.000001000.00000 79 D33 0.16582 -0.16582 0.000001000.00000 80 D34 0.16581 -0.16581 0.000001000.00000 81 D35 -0.00446 0.00446 0.000001000.00000 82 D36 -0.00447 0.00447 0.000001000.00000 83 D37 0.05497 -0.05497 0.000001000.00000 84 D38 0.17005 -0.17005 0.000001000.00000 85 D39 -0.00659 0.00659 0.000001000.00000 86 D40 0.05452 -0.05452 0.000001000.00000 87 D41 0.16960 -0.16960 0.000001000.00000 88 D42 -0.00704 0.00704 0.000001000.00000 RFO step: Lambda0=6.039045158D-04 Lambda=-2.04581015D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06524598 RMS(Int)= 0.00390280 Iteration 2 RMS(Cart)= 0.00399769 RMS(Int)= 0.00155642 Iteration 3 RMS(Cart)= 0.00002544 RMS(Int)= 0.00155633 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155633 ClnCor: largest displacement from symmetrization is 2.27D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65226 -0.03731 0.00000 -0.03254 -0.03254 2.61972 R2 4.71929 0.02131 0.00000 0.00515 0.00505 4.72434 R3 2.05486 -0.01174 0.00000 -0.01893 -0.01893 2.03594 R4 2.05543 -0.01002 0.00000 -0.01513 -0.01513 2.04031 R5 2.62098 -0.03490 0.00000 -0.02703 -0.02703 2.59394 R6 2.03619 -0.00811 0.00000 0.01282 0.01282 2.04901 R7 4.93317 0.02982 0.00000 -0.09009 -0.08999 4.84318 R8 2.05692 -0.00767 0.00000 -0.01111 -0.01111 2.04581 R9 2.05550 -0.00956 0.00000 -0.01501 -0.01501 2.04049 R10 2.62098 -0.03490 0.00000 -0.02703 -0.02703 2.59394 R11 2.05550 -0.00956 0.00000 -0.01501 -0.01501 2.04049 R12 2.05692 -0.00767 0.00000 -0.01111 -0.01111 2.04581 R13 2.65226 -0.03731 0.00000 -0.03254 -0.03254 2.61972 R14 2.03619 -0.00811 0.00000 0.01282 0.01282 2.04901 R15 2.05486 -0.01174 0.00000 -0.01893 -0.01893 2.03594 R16 2.05543 -0.01002 0.00000 -0.01513 -0.01513 2.04031 A1 1.49214 0.01489 0.00000 0.03539 0.03952 1.53166 A2 2.11013 -0.00238 0.00000 -0.00094 -0.00087 2.10926 A3 2.08370 -0.00108 0.00000 0.00528 0.00488 2.08858 A4 1.75730 0.00278 0.00000 -0.05155 -0.05344 1.70387 A5 1.80288 -0.01822 0.00000 -0.02058 -0.02207 1.78081 A6 2.02499 0.00341 0.00000 0.00955 0.00877 2.03376 A7 2.22856 0.00529 0.00000 -0.06463 -0.06645 2.16211 A8 2.02682 -0.00356 0.00000 0.02767 0.02657 2.05339 A9 2.02680 -0.00226 0.00000 0.03296 0.03170 2.05850 A10 1.45019 0.01301 0.00000 0.05399 0.05814 1.50833 A11 2.06464 -0.00147 0.00000 0.01766 0.01803 2.08267 A12 2.09357 -0.00190 0.00000 0.00950 0.00970 2.10327 A13 1.96868 -0.02355 0.00000 -0.07370 -0.07539 1.89329 A14 1.90027 -0.00130 0.00000 -0.06780 -0.07122 1.82904 A15 1.92553 0.01018 0.00000 0.03104 0.02632 1.95185 A16 1.45019 0.01301 0.00000 0.05399 0.05814 1.50833 A17 1.90027 -0.00130 0.00000 -0.06780 -0.07122 1.82904 A18 1.96868 -0.02355 0.00000 -0.07370 -0.07539 1.89329 A19 2.09357 -0.00190 0.00000 0.00950 0.00970 2.10327 A20 2.06464 -0.00147 0.00000 0.01766 0.01803 2.08267 A21 1.92553 0.01018 0.00000 0.03104 0.02632 1.95185 A22 2.22856 0.00529 0.00000 -0.06463 -0.06645 2.16211 A23 2.02680 -0.00226 0.00000 0.03296 0.03170 2.05850 A24 2.02682 -0.00356 0.00000 0.02767 0.02657 2.05339 A25 1.49214 0.01489 0.00000 0.03539 0.03952 1.53166 A26 1.75730 0.00278 0.00000 -0.05155 -0.05344 1.70387 A27 1.80288 -0.01822 0.00000 -0.02058 -0.02207 1.78081 A28 2.11013 -0.00238 0.00000 -0.00094 -0.00087 2.10926 A29 2.08370 -0.00108 0.00000 0.00528 0.00488 2.08858 A30 2.02499 0.00341 0.00000 0.00955 0.00877 2.03376 D1 -1.78584 0.02747 0.00000 0.11425 0.11333 -1.67251 D2 1.30557 0.01406 0.00000 0.01485 0.01502 1.32059 D3 2.75612 0.01544 0.00000 0.15336 0.15210 2.90823 D4 -0.43565 0.00203 0.00000 0.05396 0.05379 -0.38186 D5 0.00718 0.01482 0.00000 0.11067 0.11067 0.11785 D6 3.09859 0.00141 0.00000 0.01127 0.01236 3.11095 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10525 -0.00021 0.00000 -0.00412 -0.00369 -2.10894 D9 2.07963 0.00151 0.00000 0.01259 0.01259 2.09222 D10 2.10525 0.00021 0.00000 0.00412 0.00369 2.10894 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09830 0.00172 0.00000 0.01671 0.01628 -2.08202 D13 -2.07963 -0.00151 0.00000 -0.01259 -0.01259 -2.09222 D14 2.09830 -0.00172 0.00000 -0.01671 -0.01628 2.08202 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.76567 -0.02836 0.00000 -0.10742 -0.10554 1.66013 D17 -0.19279 -0.00832 0.00000 -0.05375 -0.05323 -0.24601 D18 -2.63540 -0.02261 0.00000 -0.15463 -0.15368 -2.78908 D19 -1.32575 -0.01491 0.00000 -0.00789 -0.00682 -1.33257 D20 2.99898 0.00512 0.00000 0.04578 0.04549 3.04448 D21 0.55637 -0.00916 0.00000 -0.05510 -0.05496 0.50141 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.08299 0.00214 0.00000 0.02395 0.02251 2.10549 D24 -2.05670 -0.00175 0.00000 -0.03517 -0.03371 -2.09041 D25 2.05670 0.00175 0.00000 0.03517 0.03371 2.09041 D26 -2.14350 0.00389 0.00000 0.05911 0.05621 -2.08729 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.08299 -0.00214 0.00000 -0.02395 -0.02251 -2.10549 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14350 -0.00389 0.00000 -0.05911 -0.05621 2.08729 D31 -1.76567 0.02836 0.00000 0.10742 0.10554 -1.66013 D32 1.32575 0.01491 0.00000 0.00789 0.00682 1.33257 D33 2.63540 0.02261 0.00000 0.15463 0.15368 2.78908 D34 -0.55637 0.00916 0.00000 0.05510 0.05496 -0.50141 D35 0.19279 0.00832 0.00000 0.05375 0.05323 0.24601 D36 -2.99898 -0.00512 0.00000 -0.04578 -0.04549 -3.04448 D37 1.78584 -0.02747 0.00000 -0.11425 -0.11333 1.67251 D38 -2.75612 -0.01544 0.00000 -0.15336 -0.15210 -2.90823 D39 -0.00718 -0.01482 0.00000 -0.11067 -0.11067 -0.11785 D40 -1.30557 -0.01406 0.00000 -0.01485 -0.01502 -1.32059 D41 0.43565 -0.00203 0.00000 -0.05396 -0.05379 0.38186 D42 -3.09859 -0.00141 0.00000 -0.01127 -0.01236 -3.11095 Item Value Threshold Converged? Maximum Force 0.037312 0.000450 NO RMS Force 0.013782 0.000300 NO Maximum Displacement 0.201540 0.001800 NO RMS Displacement 0.066973 0.001200 NO Predicted change in Energy=-3.175740D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774774 -2.772904 0.093669 2 6 0 -1.286859 -1.500509 -0.107823 3 6 0 -1.014182 -0.428394 0.704825 4 6 0 0.837946 0.161759 -0.965440 5 6 0 0.441429 -0.949815 -1.666409 6 6 0 1.031907 -2.197232 -1.535612 7 1 0 -1.178434 -3.620909 -0.434229 8 1 0 -0.210659 -2.986292 0.989189 9 1 0 -1.823184 -1.314403 -1.031622 10 1 0 -0.561317 -0.598741 1.673282 11 1 0 -1.664357 0.433673 0.711590 12 1 0 0.586343 1.150825 -1.318111 13 1 0 1.786716 0.149426 -0.444195 14 1 0 -0.466806 -0.882214 -2.254815 15 1 0 0.834851 -2.979406 -2.249827 16 1 0 1.921348 -2.306960 -0.933474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386297 0.000000 3 C 2.434657 1.372654 0.000000 4 C 3.512098 2.830801 2.562898 0.000000 5 C 2.810815 2.391534 2.830801 1.372654 0.000000 6 C 2.500011 2.810815 3.512098 2.434657 1.386297 7 H 1.077372 2.148115 3.393609 4.319323 3.358120 8 H 1.079683 2.137567 2.696174 3.851023 3.409495 9 H 2.119592 1.084290 2.110627 3.043854 2.379990 10 H 2.695872 2.124131 1.082595 3.082069 3.504610 11 H 3.384571 2.134244 1.079783 3.024547 3.464570 12 H 4.386504 3.464570 3.024547 1.079783 2.134244 13 H 3.923078 3.504610 3.082069 1.082595 2.124131 14 H 3.030666 2.379990 3.043854 2.110627 1.084290 15 H 2.850528 3.358120 4.319323 3.393609 2.148115 16 H 2.922534 3.409495 3.851023 2.696174 2.137567 6 7 8 9 10 6 C 0.000000 7 H 2.850528 0.000000 8 H 2.922534 1.834515 0.000000 9 H 3.030666 2.468310 3.078819 0.000000 10 H 3.923078 3.735765 2.508256 3.069362 0.000000 11 H 4.386504 4.241304 3.726454 2.473819 1.790928 12 H 3.384571 5.163829 4.803601 3.459081 3.650553 13 H 2.695872 4.796628 3.984573 3.939446 3.249111 14 H 2.119592 3.364729 3.875090 1.876899 3.939446 15 H 1.077372 2.785899 3.403580 3.364729 4.796628 16 H 1.079683 3.403580 2.950183 3.875090 3.984573 11 12 13 14 15 11 H 0.000000 12 H 3.114424 0.000000 13 H 3.650553 1.790928 0.000000 14 H 3.459081 2.473819 3.069362 0.000000 15 H 5.163829 4.241304 3.735765 2.468310 0.000000 16 H 4.803601 3.726454 2.508256 3.078819 1.834515 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749794 0.981324 1.250006 2 6 0 0.396534 0.203628 1.195767 3 6 0 0.396534 -1.166349 1.281449 4 6 0 0.396534 -1.166349 -1.281449 5 6 0 0.396534 0.203628 -1.195767 6 6 0 -0.749794 0.981324 -1.250006 7 1 0 -0.687948 2.047378 1.392950 8 1 0 -1.699121 0.518907 1.475092 9 1 0 1.327355 0.696625 0.938449 10 1 0 -0.494730 -1.676190 1.624555 11 1 0 1.294795 -1.698340 1.557212 12 1 0 1.294795 -1.698340 -1.557212 13 1 0 -0.494730 -1.676190 -1.624555 14 1 0 1.327355 0.696625 -0.938449 15 1 0 -0.687948 2.047378 -1.392950 16 1 0 -1.699121 0.518907 -1.475092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4551775 3.3826593 2.2258733 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 224.1093542526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.45D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.000000 0.000000 -0.020207 Ang= -2.32 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.544334762 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005075473 0.016321635 -0.011590252 2 6 -0.026666850 -0.019756938 0.032839455 3 6 -0.007572227 -0.004261938 0.004475997 4 6 0.005971545 0.000053585 -0.007737897 5 6 0.038694986 0.001069648 -0.026104429 6 6 -0.016575297 0.009422936 0.007934605 7 1 0.005444626 0.004250673 -0.002298674 8 1 -0.001807277 0.000833577 -0.004289292 9 1 -0.006887886 -0.004915701 0.015555028 10 1 0.006691181 0.000001821 -0.008485764 11 1 0.010259930 0.002599805 -0.012261801 12 1 -0.012871742 -0.004770761 0.008598546 13 1 -0.008291471 -0.004772181 0.005025725 14 1 0.016594471 0.002566606 -0.005621570 15 1 -0.003822203 0.001297934 0.006058235 16 1 -0.004237261 0.000059298 -0.002097911 ------------------------------------------------------------------- Cartesian Forces: Max 0.038694986 RMS 0.012024269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020306302 RMS 0.008768650 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 --- -0.23432 0.00627 0.01107 0.01804 0.01905 Eigenvalues --- 0.02126 0.03355 0.04290 0.05178 0.05627 Eigenvalues --- 0.05678 0.05727 0.06156 0.07312 0.07326 Eigenvalues --- 0.07781 0.07858 0.08095 0.08096 0.08187 Eigenvalues --- 0.08351 0.10079 0.12374 0.15595 0.15806 Eigenvalues --- 0.15906 0.17469 0.32041 0.34413 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34466 0.34598 0.38581 0.39288 0.40708 Eigenvalues --- 0.41661 0.523531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 1 0.58896 -0.53532 -0.17136 -0.17136 0.16937 R1 D18 D33 D21 D34 1 0.16937 -0.14800 0.14800 -0.14070 0.14070 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05409 0.16937 -0.00097 -0.23432 2 R2 -0.57691 -0.53532 0.00000 0.00627 3 R3 0.00400 -0.00498 -0.03687 0.01107 4 R4 0.00293 -0.00473 0.00000 0.01804 5 R5 -0.05456 -0.17136 0.00000 0.01905 6 R6 -0.00004 0.02143 -0.01008 0.02126 7 R7 0.57778 0.58896 0.00000 0.03355 8 R8 -0.00307 -0.00217 0.00000 0.04290 9 R9 -0.00417 -0.00591 0.01760 0.05178 10 R10 -0.05456 -0.17136 0.00000 0.05627 11 R11 -0.00417 -0.00591 0.00000 0.05678 12 R12 -0.00307 -0.00217 -0.00118 0.05727 13 R13 0.05409 0.16937 0.00165 0.06156 14 R14 -0.00004 0.02143 0.00366 0.07312 15 R15 0.00400 -0.00498 0.00000 0.07326 16 R16 0.00293 -0.00473 0.01041 0.07781 17 A1 0.11240 0.10644 0.00000 0.07858 18 A2 -0.02022 -0.01581 0.00000 0.08095 19 A3 -0.01256 -0.02280 0.00015 0.08096 20 A4 0.03846 0.00168 -0.00358 0.08187 21 A5 0.00035 0.02215 -0.00763 0.08351 22 A6 -0.01931 -0.00651 0.00000 0.10079 23 A7 -0.00005 -0.05113 0.00000 0.12374 24 A8 -0.00946 0.03260 -0.02089 0.15595 25 A9 0.00944 0.01724 0.00000 0.15806 26 A10 -0.11149 -0.11620 0.00610 0.15906 27 A11 0.02483 0.03241 0.00000 0.17469 28 A12 0.03413 0.03129 0.00983 0.32041 29 A13 -0.00199 0.00875 -0.00938 0.34413 30 A14 -0.03950 -0.02217 0.00132 0.34436 31 A15 0.02826 0.01154 0.00000 0.34436 32 A16 -0.11149 -0.11620 0.00000 0.34436 33 A17 -0.03950 -0.02217 0.00048 0.34441 34 A18 -0.00199 0.00875 0.00000 0.34441 35 A19 0.03413 0.03129 0.00000 0.34441 36 A20 0.02483 0.03241 -0.00709 0.34466 37 A21 0.02826 0.01154 0.00000 0.34598 38 A22 -0.00005 -0.05113 0.00000 0.38581 39 A23 0.00944 0.01724 0.01268 0.39288 40 A24 -0.00946 0.03260 0.00000 0.40708 41 A25 0.11240 0.10644 -0.01170 0.41661 42 A26 0.03846 0.00168 -0.06156 0.52353 43 A27 0.00035 0.02215 0.000001000.00000 44 A28 -0.02022 -0.01581 0.000001000.00000 45 A29 -0.01256 -0.02280 0.000001000.00000 46 A30 -0.01931 -0.00651 0.000001000.00000 47 D1 -0.05851 -0.06275 0.000001000.00000 48 D2 -0.05826 -0.07121 0.000001000.00000 49 D3 -0.16967 -0.12766 0.000001000.00000 50 D4 -0.16943 -0.13613 0.000001000.00000 51 D5 0.00542 0.02203 0.000001000.00000 52 D6 0.00567 0.01356 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00420 0.00180 0.000001000.00000 55 D9 0.01225 0.00210 0.000001000.00000 56 D10 -0.00420 -0.00180 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00805 0.00031 0.000001000.00000 59 D13 -0.01225 -0.00210 0.000001000.00000 60 D14 -0.00805 -0.00031 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.06032 -0.05617 0.000001000.00000 63 D17 0.00266 -0.00387 0.000001000.00000 64 D18 -0.16926 -0.14800 0.000001000.00000 65 D19 -0.05906 -0.04887 0.000001000.00000 66 D20 0.00391 0.00343 0.000001000.00000 67 D21 -0.16801 -0.14070 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00201 -0.00076 0.000001000.00000 70 D24 0.01282 0.00515 0.000001000.00000 71 D25 -0.01282 -0.00515 0.000001000.00000 72 D26 -0.01081 -0.00591 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00201 0.00076 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01081 0.00591 0.000001000.00000 77 D31 0.06032 0.05617 0.000001000.00000 78 D32 0.05906 0.04887 0.000001000.00000 79 D33 0.16926 0.14800 0.000001000.00000 80 D34 0.16801 0.14070 0.000001000.00000 81 D35 -0.00266 0.00387 0.000001000.00000 82 D36 -0.00391 -0.00343 0.000001000.00000 83 D37 0.05851 0.06275 0.000001000.00000 84 D38 0.16967 0.12766 0.000001000.00000 85 D39 -0.00542 -0.02203 0.000001000.00000 86 D40 0.05826 0.07121 0.000001000.00000 87 D41 0.16943 0.13613 0.000001000.00000 88 D42 -0.00567 -0.01356 0.000001000.00000 RFO step: Lambda0=4.033922641D-06 Lambda=-4.23429238D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07394697 RMS(Int)= 0.00369893 Iteration 2 RMS(Cart)= 0.00420717 RMS(Int)= 0.00144556 Iteration 3 RMS(Cart)= 0.00001944 RMS(Int)= 0.00144547 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144547 ClnCor: largest displacement from symmetrization is 2.06D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61972 -0.01946 0.00000 -0.00881 -0.00881 2.61091 R2 4.72434 0.00986 0.00000 -0.11079 -0.11052 4.61381 R3 2.03594 -0.00426 0.00000 -0.00589 -0.00589 2.03005 R4 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03168 R5 2.59394 -0.00979 0.00000 0.00205 0.00205 2.59599 R6 2.04901 -0.01069 0.00000 -0.01252 -0.01252 2.03649 R7 4.84318 0.01154 0.00000 -0.13846 -0.13873 4.70444 R8 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 R9 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R10 2.59394 -0.00979 0.00000 0.00205 0.00205 2.59599 R11 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R12 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 R13 2.61972 -0.01946 0.00000 -0.00881 -0.00881 2.61091 R14 2.04901 -0.01069 0.00000 -0.01252 -0.01252 2.03649 R15 2.03594 -0.00426 0.00000 -0.00589 -0.00589 2.03005 R16 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03168 A1 1.53166 0.01131 0.00000 0.05982 0.06223 1.59389 A2 2.10926 -0.00073 0.00000 0.00692 0.00708 2.11634 A3 2.08858 -0.00088 0.00000 -0.00505 -0.00447 2.08411 A4 1.70387 0.00242 0.00000 -0.02834 -0.02994 1.67393 A5 1.78081 -0.01413 0.00000 -0.04817 -0.04891 1.73190 A6 2.03376 0.00162 0.00000 0.00360 0.00253 2.03629 A7 2.16211 0.00814 0.00000 -0.02944 -0.03048 2.13163 A8 2.05339 -0.00481 0.00000 0.01015 0.00900 2.06239 A9 2.05850 -0.00446 0.00000 0.00838 0.00724 2.06574 A10 1.50833 0.01117 0.00000 0.06601 0.06823 1.57657 A11 2.08267 -0.00154 0.00000 0.00212 0.00314 2.08581 A12 2.10327 -0.00090 0.00000 0.01290 0.01347 2.11674 A13 1.89329 -0.01812 0.00000 -0.09861 -0.09989 1.79339 A14 1.82904 -0.00209 0.00000 -0.06534 -0.06757 1.76148 A15 1.95185 0.00690 0.00000 0.03804 0.03214 1.98399 A16 1.50833 0.01117 0.00000 0.06601 0.06823 1.57657 A17 1.82904 -0.00209 0.00000 -0.06534 -0.06757 1.76148 A18 1.89329 -0.01812 0.00000 -0.09861 -0.09989 1.79339 A19 2.10327 -0.00090 0.00000 0.01290 0.01347 2.11674 A20 2.08267 -0.00154 0.00000 0.00212 0.00314 2.08581 A21 1.95185 0.00690 0.00000 0.03804 0.03214 1.98399 A22 2.16211 0.00814 0.00000 -0.02944 -0.03048 2.13163 A23 2.05850 -0.00446 0.00000 0.00838 0.00724 2.06574 A24 2.05339 -0.00481 0.00000 0.01015 0.00900 2.06239 A25 1.53166 0.01131 0.00000 0.05982 0.06223 1.59389 A26 1.70387 0.00242 0.00000 -0.02834 -0.02994 1.67393 A27 1.78081 -0.01413 0.00000 -0.04817 -0.04891 1.73190 A28 2.10926 -0.00073 0.00000 0.00692 0.00708 2.11634 A29 2.08858 -0.00088 0.00000 -0.00505 -0.00447 2.08411 A30 2.03376 0.00162 0.00000 0.00360 0.00253 2.03629 D1 -1.67251 0.02031 0.00000 0.12363 0.12304 -1.54947 D2 1.32059 0.01078 0.00000 0.03685 0.03676 1.35736 D3 2.90823 0.01076 0.00000 0.12064 0.11980 3.02803 D4 -0.38186 0.00124 0.00000 0.03387 0.03353 -0.34833 D5 0.11785 0.01043 0.00000 0.10198 0.10199 0.21984 D6 3.11095 0.00090 0.00000 0.01521 0.01572 3.12667 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10894 -0.00085 0.00000 -0.01394 -0.01361 -2.12256 D9 2.09222 0.00053 0.00000 0.00446 0.00378 2.09600 D10 2.10894 0.00085 0.00000 0.01394 0.01361 2.12256 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.08202 0.00137 0.00000 0.01840 0.01739 -2.06463 D13 -2.09222 -0.00053 0.00000 -0.00446 -0.00378 -2.09600 D14 2.08202 -0.00137 0.00000 -0.01840 -0.01739 2.06463 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.66013 -0.02028 0.00000 -0.12092 -0.12023 1.53990 D17 -0.24601 -0.00557 0.00000 -0.04521 -0.04474 -0.29075 D18 -2.78908 -0.01617 0.00000 -0.15663 -0.15619 -2.94527 D19 -1.33257 -0.01071 0.00000 -0.03404 -0.03393 -1.36650 D20 3.04448 0.00400 0.00000 0.04167 0.04156 3.08604 D21 0.50141 -0.00660 0.00000 -0.06974 -0.06989 0.43152 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10549 0.00191 0.00000 0.02574 0.02382 2.12932 D24 -2.09041 -0.00011 0.00000 -0.01355 -0.01130 -2.10171 D25 2.09041 0.00011 0.00000 0.01355 0.01130 2.10171 D26 -2.08729 0.00202 0.00000 0.03929 0.03513 -2.05216 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10549 -0.00191 0.00000 -0.02574 -0.02382 -2.12932 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08729 -0.00202 0.00000 -0.03929 -0.03513 2.05216 D31 -1.66013 0.02028 0.00000 0.12092 0.12023 -1.53990 D32 1.33257 0.01071 0.00000 0.03404 0.03393 1.36650 D33 2.78908 0.01617 0.00000 0.15663 0.15619 2.94527 D34 -0.50141 0.00660 0.00000 0.06974 0.06989 -0.43152 D35 0.24601 0.00557 0.00000 0.04521 0.04474 0.29075 D36 -3.04448 -0.00400 0.00000 -0.04167 -0.04156 -3.08604 D37 1.67251 -0.02031 0.00000 -0.12363 -0.12304 1.54947 D38 -2.90823 -0.01076 0.00000 -0.12064 -0.11980 -3.02803 D39 -0.11785 -0.01043 0.00000 -0.10198 -0.10199 -0.21984 D40 -1.32059 -0.01078 0.00000 -0.03685 -0.03676 -1.35736 D41 0.38186 -0.00124 0.00000 -0.03387 -0.03353 0.34833 D42 -3.11095 -0.00090 0.00000 -0.01521 -0.01572 -3.12667 Item Value Threshold Converged? Maximum Force 0.020306 0.000450 NO RMS Force 0.008769 0.000300 NO Maximum Displacement 0.221015 0.001800 NO RMS Displacement 0.074657 0.001200 NO Predicted change in Energy=-2.508008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757794 -2.756214 0.073524 2 6 0 -1.345237 -1.516540 -0.090911 3 6 0 -0.989839 -0.432294 0.674117 4 6 0 0.809235 0.140954 -0.948304 5 6 0 0.465293 -0.939642 -1.723663 6 6 0 1.006621 -2.194009 -1.517642 7 1 0 -1.116156 -3.617864 -0.458609 8 1 0 -0.153152 -2.942812 0.942701 9 1 0 -1.935652 -1.346816 -0.976329 10 1 0 -0.444362 -0.585204 1.589667 11 1 0 -1.570355 0.473381 0.663261 12 1 0 0.523421 1.140532 -1.224925 13 1 0 1.698245 0.097506 -0.342555 14 1 0 -0.398930 -0.857162 -2.362157 15 1 0 0.808102 -3.004728 -2.193922 16 1 0 1.860529 -2.301183 -0.873255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381636 0.000000 3 C 2.411464 1.373741 0.000000 4 C 3.448666 2.850291 2.489484 0.000000 5 C 2.832977 2.505335 2.850291 1.373741 0.000000 6 C 2.441525 2.832977 3.448666 2.411464 1.381636 7 H 1.074257 2.145517 3.383323 4.251546 3.357710 8 H 1.075119 2.126893 2.659865 3.743221 3.391852 9 H 2.115642 1.077664 2.110659 3.122282 2.547319 10 H 2.666499 2.122099 1.076642 2.922346 3.454164 11 H 3.382060 2.139916 1.075809 2.893112 3.440625 12 H 4.302571 3.440625 2.893112 1.075809 2.139916 13 H 3.788003 3.454164 2.922346 1.076642 2.122099 14 H 3.109296 2.547319 3.122282 2.110659 1.077664 15 H 2.766785 3.357710 4.251546 3.383323 2.145517 16 H 2.821181 3.391852 3.743221 2.659865 2.126893 6 7 8 9 10 6 C 0.000000 7 H 2.766785 0.000000 8 H 2.821181 1.829410 0.000000 9 H 3.109296 2.469264 3.067113 0.000000 10 H 3.788003 3.720721 2.462049 3.064038 0.000000 11 H 4.302571 4.266518 3.709034 2.476856 1.801858 12 H 3.382060 5.090952 4.672264 3.506528 3.440449 13 H 2.666499 4.662435 3.784585 3.961431 2.964850 14 H 2.115642 3.429196 3.915665 2.126451 3.961431 15 H 1.074257 2.662708 3.281195 3.429196 4.662435 16 H 1.075119 3.281195 2.786448 3.915665 3.784585 11 12 13 14 15 11 H 0.000000 12 H 2.897280 0.000000 13 H 3.440449 1.801858 0.000000 14 H 3.506528 2.476856 3.064038 0.000000 15 H 5.090952 4.266518 3.720721 2.469264 0.000000 16 H 4.672264 3.709034 2.462049 3.067113 1.829410 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762228 0.957396 1.220762 2 6 0 0.407199 0.222317 1.252668 3 6 0 0.407199 -1.151401 1.244742 4 6 0 0.407199 -1.151401 -1.244742 5 6 0 0.407199 0.222317 -1.252668 6 6 0 -0.762228 0.957396 -1.220762 7 1 0 -0.752173 2.025898 1.331354 8 1 0 -1.701329 0.463203 1.393224 9 1 0 1.335817 0.735289 1.063226 10 1 0 -0.498331 -1.683079 1.482425 11 1 0 1.302991 -1.711176 1.448640 12 1 0 1.302991 -1.711176 -1.448640 13 1 0 -0.498331 -1.683079 -1.482425 14 1 0 1.335817 0.735289 -1.063226 15 1 0 -0.752173 2.025898 -1.331354 16 1 0 -1.701329 0.463203 -1.393224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4803159 3.4233510 2.2638068 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 224.9344649643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.45D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 0.000000 -0.008154 Ang= -0.93 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.569101249 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004809595 0.011439671 -0.014780424 2 6 -0.009485218 -0.012363293 0.026847279 3 6 -0.002221043 0.001000088 -0.004279018 4 6 -0.004264588 0.000348942 -0.002436132 5 6 0.029825369 0.000162446 -0.008603357 6 6 -0.017943628 0.004189692 0.005738634 7 1 0.002034457 0.002156889 -0.000894318 8 1 -0.000192577 -0.000612956 -0.001551207 9 1 -0.006078261 -0.002748850 0.008138417 10 1 0.004441568 -0.000217474 -0.004177878 11 1 0.005204524 0.000872129 -0.007961903 12 1 -0.008021516 -0.003342153 0.003965458 13 1 -0.004060597 -0.002926564 0.003489450 14 1 0.008851267 0.002008224 -0.005325163 15 1 -0.001650778 0.000982643 0.002429060 16 1 -0.001248575 -0.000949434 -0.000598898 ------------------------------------------------------------------- Cartesian Forces: Max 0.029825369 RMS 0.008195307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013853982 RMS 0.005599465 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 --- -0.23357 0.00607 0.01450 0.01759 0.01944 Eigenvalues --- 0.02306 0.03569 0.04488 0.05560 0.05718 Eigenvalues --- 0.05766 0.05971 0.06459 0.07316 0.07490 Eigenvalues --- 0.07735 0.07784 0.07872 0.07998 0.08431 Eigenvalues --- 0.08604 0.09661 0.12969 0.15515 0.15524 Eigenvalues --- 0.15727 0.17636 0.31960 0.34422 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34598 0.38602 0.39221 0.40633 Eigenvalues --- 0.41681 0.517991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 1 0.59359 -0.53519 -0.17137 -0.17137 0.16903 R1 D18 D33 D21 D34 1 0.16903 -0.14489 0.14489 -0.14080 0.14080 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05420 0.16903 -0.00184 -0.23357 2 R2 -0.57693 -0.53519 0.00000 0.00607 3 R3 0.00406 -0.00498 -0.02747 0.01450 4 R4 0.00298 -0.00468 0.00000 0.01759 5 R5 -0.05434 -0.17137 0.00000 0.01944 6 R6 -0.00002 0.02153 -0.01444 0.02306 7 R7 0.57697 0.59359 0.00000 0.03569 8 R8 -0.00304 -0.00207 0.00000 0.04488 9 R9 -0.00412 -0.00587 0.01285 0.05560 10 R10 -0.05434 -0.17137 -0.00764 0.05718 11 R11 -0.00412 -0.00587 0.00000 0.05766 12 R12 -0.00304 -0.00207 0.00000 0.05971 13 R13 0.05420 0.16903 0.00096 0.06459 14 R14 -0.00002 0.02153 0.00297 0.07316 15 R15 0.00406 -0.00498 0.00000 0.07490 16 R16 0.00298 -0.00468 0.00000 0.07735 17 A1 0.11080 0.10456 -0.00455 0.07784 18 A2 -0.02095 -0.01628 0.00000 0.07872 19 A3 -0.01088 -0.02113 -0.00086 0.07998 20 A4 0.03770 0.00144 -0.00146 0.08431 21 A5 0.00216 0.02394 0.00097 0.08604 22 A6 -0.01768 -0.00534 0.00000 0.09661 23 A7 -0.00004 -0.04956 0.00000 0.12969 24 A8 -0.00957 0.03089 0.00000 0.15515 25 A9 0.00956 0.01694 0.00723 0.15524 26 A10 -0.11023 -0.11039 0.00859 0.15727 27 A11 0.01787 0.02542 0.00000 0.17636 28 A12 0.03028 0.02621 0.00993 0.31960 29 A13 -0.00280 0.00854 -0.00294 0.34422 30 A14 -0.03797 -0.02279 0.00000 0.34436 31 A15 0.02309 0.00800 0.00000 0.34436 32 A16 -0.11023 -0.11039 -0.00081 0.34438 33 A17 -0.03797 -0.02279 0.00000 0.34441 34 A18 -0.00280 0.00854 0.00000 0.34441 35 A19 0.03028 0.02621 0.00017 0.34444 36 A20 0.01787 0.02542 -0.00312 0.34463 37 A21 0.02309 0.00800 0.00000 0.34598 38 A22 -0.00004 -0.04956 0.00000 0.38602 39 A23 0.00956 0.01694 0.00704 0.39221 40 A24 -0.00957 0.03089 0.00000 0.40633 41 A25 0.11080 0.10456 -0.00601 0.41681 42 A26 0.03770 0.00144 -0.03472 0.51799 43 A27 0.00216 0.02394 0.000001000.00000 44 A28 -0.02095 -0.01628 0.000001000.00000 45 A29 -0.01088 -0.02113 0.000001000.00000 46 A30 -0.01768 -0.00534 0.000001000.00000 47 D1 -0.06057 -0.06648 0.000001000.00000 48 D2 -0.05960 -0.07234 0.000001000.00000 49 D3 -0.17086 -0.13083 0.000001000.00000 50 D4 -0.16989 -0.13668 0.000001000.00000 51 D5 0.00467 0.01891 0.000001000.00000 52 D6 0.00564 0.01306 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00268 0.00211 0.000001000.00000 55 D9 0.01145 0.00238 0.000001000.00000 56 D10 -0.00268 -0.00211 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00877 0.00027 0.000001000.00000 59 D13 -0.01145 -0.00238 0.000001000.00000 60 D14 -0.00877 -0.00027 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.06159 -0.05287 0.000001000.00000 63 D17 0.00359 -0.00194 0.000001000.00000 64 D18 -0.17081 -0.14489 0.000001000.00000 65 D19 -0.06009 -0.04878 0.000001000.00000 66 D20 0.00508 0.00216 0.000001000.00000 67 D21 -0.16931 -0.14080 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00076 -0.00153 0.000001000.00000 70 D24 0.01121 0.00185 0.000001000.00000 71 D25 -0.01121 -0.00185 0.000001000.00000 72 D26 -0.01045 -0.00338 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00076 0.00153 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01045 0.00338 0.000001000.00000 77 D31 0.06159 0.05287 0.000001000.00000 78 D32 0.06009 0.04878 0.000001000.00000 79 D33 0.17081 0.14489 0.000001000.00000 80 D34 0.16931 0.14080 0.000001000.00000 81 D35 -0.00359 0.00194 0.000001000.00000 82 D36 -0.00508 -0.00216 0.000001000.00000 83 D37 0.06057 0.06648 0.000001000.00000 84 D38 0.17086 0.13083 0.000001000.00000 85 D39 -0.00467 -0.01891 0.000001000.00000 86 D40 0.05960 0.07234 0.000001000.00000 87 D41 0.16989 0.13668 0.000001000.00000 88 D42 -0.00564 -0.01306 0.000001000.00000 RFO step: Lambda0=1.455827238D-05 Lambda=-2.81665337D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06562070 RMS(Int)= 0.00219276 Iteration 2 RMS(Cart)= 0.00300979 RMS(Int)= 0.00069335 Iteration 3 RMS(Cart)= 0.00000747 RMS(Int)= 0.00069334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069334 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61091 -0.01084 0.00000 -0.00438 -0.00438 2.60654 R2 4.61381 0.00122 0.00000 -0.15738 -0.15728 4.45653 R3 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 R4 2.03168 -0.00126 0.00000 -0.00132 -0.00132 2.03036 R5 2.59599 -0.00591 0.00000 -0.00377 -0.00378 2.59221 R6 2.03649 -0.00379 0.00000 -0.00099 -0.00099 2.03550 R7 4.70444 0.00084 0.00000 -0.16648 -0.16658 4.53787 R8 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R9 2.03298 -0.00199 0.00000 -0.00432 -0.00432 2.02867 R10 2.59599 -0.00591 0.00000 -0.00377 -0.00378 2.59221 R11 2.03298 -0.00199 0.00000 -0.00432 -0.00432 2.02867 R12 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R13 2.61091 -0.01084 0.00000 -0.00438 -0.00438 2.60654 R14 2.03649 -0.00379 0.00000 -0.00099 -0.00099 2.03550 R15 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 R16 2.03168 -0.00126 0.00000 -0.00132 -0.00132 2.03036 A1 1.59389 0.00749 0.00000 0.05636 0.05642 1.65031 A2 2.11634 -0.00087 0.00000 -0.00098 -0.00144 2.11490 A3 2.08411 0.00013 0.00000 0.00019 0.00100 2.08511 A4 1.67393 0.00269 0.00000 -0.00106 -0.00124 1.67269 A5 1.73190 -0.00981 0.00000 -0.05004 -0.05018 1.68173 A6 2.03629 0.00051 0.00000 -0.00149 -0.00188 2.03441 A7 2.13163 0.00728 0.00000 -0.00461 -0.00508 2.12655 A8 2.06239 -0.00426 0.00000 -0.00211 -0.00255 2.05984 A9 2.06574 -0.00410 0.00000 -0.00435 -0.00479 2.06095 A10 1.57657 0.00752 0.00000 0.05840 0.05846 1.63502 A11 2.08581 -0.00038 0.00000 0.00250 0.00365 2.08946 A12 2.11674 -0.00106 0.00000 -0.00057 -0.00026 2.11649 A13 1.79339 -0.01236 0.00000 -0.08439 -0.08469 1.70870 A14 1.76148 -0.00071 0.00000 -0.03562 -0.03597 1.72551 A15 1.98399 0.00367 0.00000 0.02440 0.02150 2.00549 A16 1.57657 0.00752 0.00000 0.05840 0.05846 1.63502 A17 1.76148 -0.00071 0.00000 -0.03562 -0.03597 1.72551 A18 1.79339 -0.01236 0.00000 -0.08439 -0.08469 1.70870 A19 2.11674 -0.00106 0.00000 -0.00057 -0.00026 2.11649 A20 2.08581 -0.00038 0.00000 0.00250 0.00365 2.08946 A21 1.98399 0.00367 0.00000 0.02440 0.02150 2.00549 A22 2.13163 0.00728 0.00000 -0.00461 -0.00508 2.12655 A23 2.06574 -0.00410 0.00000 -0.00435 -0.00479 2.06095 A24 2.06239 -0.00426 0.00000 -0.00211 -0.00255 2.05984 A25 1.59389 0.00749 0.00000 0.05636 0.05642 1.65031 A26 1.67393 0.00269 0.00000 -0.00106 -0.00124 1.67269 A27 1.73190 -0.00981 0.00000 -0.05004 -0.05018 1.68173 A28 2.11634 -0.00087 0.00000 -0.00098 -0.00144 2.11490 A29 2.08411 0.00013 0.00000 0.00019 0.00100 2.08511 A30 2.03629 0.00051 0.00000 -0.00149 -0.00188 2.03441 D1 -1.54947 0.01385 0.00000 0.10426 0.10428 -1.44519 D2 1.35736 0.00788 0.00000 0.04908 0.04907 1.40642 D3 3.02803 0.00618 0.00000 0.07091 0.07091 3.09893 D4 -0.34833 0.00021 0.00000 0.01572 0.01569 -0.33264 D5 0.21984 0.00686 0.00000 0.07911 0.07922 0.29906 D6 3.12667 0.00089 0.00000 0.02393 0.02400 -3.13252 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12256 -0.00039 0.00000 -0.00657 -0.00702 -2.12957 D9 2.09600 0.00045 0.00000 0.00549 0.00466 2.10067 D10 2.12256 0.00039 0.00000 0.00657 0.00702 2.12957 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.06463 0.00084 0.00000 0.01206 0.01168 -2.05295 D13 -2.09600 -0.00045 0.00000 -0.00549 -0.00466 -2.10067 D14 2.06463 -0.00084 0.00000 -0.01206 -0.01168 2.05295 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.53990 -0.01375 0.00000 -0.10317 -0.10314 1.43676 D17 -0.29075 -0.00378 0.00000 -0.03998 -0.03987 -0.33062 D18 -2.94527 -0.01005 0.00000 -0.10876 -0.10886 -3.05412 D19 -1.36650 -0.00775 0.00000 -0.04817 -0.04818 -1.41468 D20 3.08604 0.00223 0.00000 0.01502 0.01509 3.10113 D21 0.43152 -0.00405 0.00000 -0.05377 -0.05390 0.37763 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.12932 0.00056 0.00000 0.00838 0.00764 2.13696 D24 -2.10171 0.00012 0.00000 -0.00634 -0.00477 -2.10648 D25 2.10171 -0.00012 0.00000 0.00634 0.00477 2.10648 D26 -2.05216 0.00044 0.00000 0.01472 0.01241 -2.03975 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.12932 -0.00056 0.00000 -0.00838 -0.00764 -2.13696 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05216 -0.00044 0.00000 -0.01472 -0.01241 2.03975 D31 -1.53990 0.01375 0.00000 0.10317 0.10314 -1.43676 D32 1.36650 0.00775 0.00000 0.04817 0.04818 1.41468 D33 2.94527 0.01005 0.00000 0.10876 0.10886 3.05412 D34 -0.43152 0.00405 0.00000 0.05377 0.05390 -0.37763 D35 0.29075 0.00378 0.00000 0.03998 0.03987 0.33062 D36 -3.08604 -0.00223 0.00000 -0.01502 -0.01509 -3.10113 D37 1.54947 -0.01385 0.00000 -0.10426 -0.10428 1.44519 D38 -3.02803 -0.00618 0.00000 -0.07091 -0.07091 -3.09893 D39 -0.21984 -0.00686 0.00000 -0.07911 -0.07922 -0.29906 D40 -1.35736 -0.00788 0.00000 -0.04908 -0.04907 -1.40642 D41 0.34833 -0.00021 0.00000 -0.01572 -0.01569 0.33264 D42 -3.12667 -0.00089 0.00000 -0.02393 -0.02400 3.13252 Item Value Threshold Converged? Maximum Force 0.013854 0.000450 NO RMS Force 0.005599 0.000300 NO Maximum Displacement 0.196200 0.001800 NO RMS Displacement 0.065691 0.001200 NO Predicted change in Energy=-1.474755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730396 -2.743294 0.044615 2 6 0 -1.370236 -1.526451 -0.066833 3 6 0 -0.960288 -0.425662 0.641601 4 6 0 0.775085 0.127289 -0.923373 5 6 0 0.492384 -0.932954 -1.746560 6 6 0 0.973871 -2.200255 -1.492308 7 1 0 -1.083542 -3.606891 -0.484691 8 1 0 -0.082055 -2.924812 0.881920 9 1 0 -2.021452 -1.372592 -0.910913 10 1 0 -0.340537 -0.551854 1.511023 11 1 0 -1.511712 0.494847 0.609217 12 1 0 0.462761 1.123984 -1.171380 13 1 0 1.608448 0.069161 -0.246588 14 1 0 -0.324916 -0.832015 -2.440865 15 1 0 0.778430 -3.013601 -2.163834 16 1 0 1.794123 -2.326996 -0.810034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379320 0.000000 3 C 2.404301 1.371741 0.000000 4 C 3.382857 2.840936 2.401336 0.000000 5 C 2.825036 2.577416 2.840936 1.371741 0.000000 6 C 2.358294 2.825036 3.382857 2.404301 1.379320 7 H 1.072695 2.141268 3.376972 4.194166 3.350491 8 H 1.074418 2.124843 2.659849 3.648163 3.347594 9 H 2.111560 1.077138 2.105480 3.173392 2.685323 10 H 2.665475 2.121262 1.075133 2.762631 3.383910 11 H 3.378578 2.136049 1.073525 2.777295 3.406568 12 H 4.225885 3.406568 2.777295 1.073525 2.136049 13 H 3.669454 3.383910 2.762631 1.075133 2.121262 14 H 3.161488 2.685323 3.173392 2.105480 1.077138 15 H 2.688283 3.350491 4.194166 3.376972 2.141268 16 H 2.697577 3.347594 3.648163 2.659849 2.124843 6 7 8 9 10 6 C 0.000000 7 H 2.688283 0.000000 8 H 2.697577 1.826426 0.000000 9 H 3.161488 2.460372 3.063478 0.000000 10 H 3.669454 3.724001 2.468505 3.060206 0.000000 11 H 4.225885 4.266640 3.716498 2.461292 1.811212 12 H 3.378578 5.024318 4.572266 3.531579 3.263281 13 H 2.665475 4.562550 3.618730 3.961837 2.696924 14 H 2.111560 3.478802 3.934422 2.347597 3.961837 15 H 1.072695 2.576520 3.166217 3.478802 4.562550 16 H 1.074418 3.166217 2.596177 3.934422 3.618730 11 12 13 14 15 11 H 0.000000 12 H 2.732193 0.000000 13 H 3.263281 1.811212 0.000000 14 H 3.531579 2.461292 3.060206 0.000000 15 H 5.024318 4.266640 3.724001 2.460372 0.000000 16 H 4.572266 3.716498 2.468505 3.063478 1.826426 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756265 0.957143 1.179147 2 6 0 0.404958 0.220881 1.288708 3 6 0 0.404958 -1.148031 1.200668 4 6 0 0.404958 -1.148031 -1.200668 5 6 0 0.404958 0.220881 -1.288708 6 6 0 -0.756265 0.957143 -1.179147 7 1 0 -0.749545 2.024253 1.288260 8 1 0 -1.705447 0.467980 1.298088 9 1 0 1.343718 0.736393 1.173798 10 1 0 -0.510794 -1.691598 1.348462 11 1 0 1.300154 -1.716989 1.366097 12 1 0 1.300154 -1.716989 -1.366097 13 1 0 -0.510794 -1.691598 -1.348462 14 1 0 1.343718 0.736393 -1.173798 15 1 0 -0.749545 2.024253 -1.288260 16 1 0 -1.705447 0.467980 -1.298088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4941643 3.5246916 2.3117465 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 226.2764921632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001144 Ang= 0.13 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.583972773 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007110383 0.007534111 -0.014463174 2 6 -0.005185161 -0.007391253 0.019401568 3 6 0.001274299 0.002607045 -0.006315399 4 6 -0.006873110 0.000010994 0.001032005 5 6 0.020965813 0.000941370 -0.004181612 6 6 -0.016447357 0.000027784 0.006781405 7 1 0.000088388 0.000641475 0.000231499 8 1 -0.000550961 -0.000929715 -0.000551395 9 1 -0.004785045 -0.002185846 0.006041789 10 1 0.002106558 0.000011491 -0.002144510 11 1 0.002234838 0.000443418 -0.004268495 12 1 -0.004267704 -0.001628522 0.001595555 13 1 -0.002117574 -0.001334467 0.001664850 14 1 0.006631439 0.001451849 -0.004253697 15 1 0.000000633 0.000613513 0.000310638 16 1 -0.000185439 -0.000813247 -0.000881026 ------------------------------------------------------------------- Cartesian Forces: Max 0.020965813 RMS 0.006195820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010118672 RMS 0.003800362 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 --- -0.23314 0.00599 0.01389 0.01690 0.01963 Eigenvalues --- 0.02307 0.03713 0.04735 0.05512 0.05782 Eigenvalues --- 0.05892 0.06097 0.06580 0.07156 0.07444 Eigenvalues --- 0.07737 0.07893 0.07898 0.07943 0.08682 Eigenvalues --- 0.08854 0.09234 0.13634 0.15303 0.15341 Eigenvalues --- 0.15692 0.17997 0.31796 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34464 0.34598 0.38559 0.39119 0.40598 Eigenvalues --- 0.41675 0.514941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 1 0.59493 -0.53998 -0.17104 -0.17104 0.16875 R1 D18 D33 D21 D34 1 0.16875 -0.14378 0.14378 -0.14053 0.14053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05444 0.16875 -0.00021 -0.23314 2 R2 -0.57737 -0.53998 0.00000 0.00599 3 R3 0.00422 -0.00500 -0.02273 0.01389 4 R4 0.00312 -0.00470 0.00000 0.01690 5 R5 -0.05393 -0.17104 0.00000 0.01963 6 R6 0.00009 0.02157 -0.00960 0.02307 7 R7 0.57828 0.59493 0.00000 0.03713 8 R8 -0.00290 -0.00209 0.00000 0.04735 9 R9 -0.00398 -0.00588 0.00366 0.05512 10 R10 -0.05393 -0.17104 0.00000 0.05782 11 R11 -0.00398 -0.00588 -0.00928 0.05892 12 R12 -0.00290 -0.00209 0.00000 0.06097 13 R13 0.05444 0.16875 0.00086 0.06580 14 R14 0.00009 0.02157 0.00220 0.07156 15 R15 0.00422 -0.00500 0.00000 0.07444 16 R16 0.00312 -0.00470 0.00000 0.07737 17 A1 0.10924 0.10492 -0.00080 0.07893 18 A2 -0.02426 -0.01861 0.00000 0.07898 19 A3 -0.00981 -0.02013 0.00058 0.07943 20 A4 0.03913 0.00230 -0.00062 0.08682 21 A5 0.00290 0.02289 0.00042 0.08854 22 A6 -0.01694 -0.00514 0.00000 0.09234 23 A7 0.00019 -0.04816 0.00000 0.13634 24 A8 -0.00925 0.02985 0.00000 0.15303 25 A9 0.00926 0.01614 0.00278 0.15341 26 A10 -0.11063 -0.10455 -0.00692 0.15692 27 A11 0.01269 0.02083 0.00000 0.17997 28 A12 0.02916 0.02397 0.00759 0.31796 29 A13 -0.00119 0.00741 -0.00094 0.34424 30 A14 -0.03817 -0.02623 0.00000 0.34436 31 A15 0.01949 0.00609 0.00000 0.34436 32 A16 -0.11063 -0.10455 -0.00031 0.34438 33 A17 -0.03817 -0.02623 0.00000 0.34441 34 A18 -0.00119 0.00741 0.00000 0.34441 35 A19 0.02916 0.02397 -0.00013 0.34444 36 A20 0.01269 0.02083 -0.00124 0.34464 37 A21 0.01949 0.00609 0.00000 0.34598 38 A22 0.00019 -0.04816 0.00000 0.38559 39 A23 0.00926 0.01614 0.00658 0.39119 40 A24 -0.00925 0.02985 0.00000 0.40598 41 A25 0.10924 0.10492 -0.00214 0.41675 42 A26 0.03913 0.00230 -0.01979 0.51494 43 A27 0.00290 0.02289 0.000001000.00000 44 A28 -0.02426 -0.01861 0.000001000.00000 45 A29 -0.00981 -0.02013 0.000001000.00000 46 A30 -0.01694 -0.00514 0.000001000.00000 47 D1 -0.06189 -0.06510 0.000001000.00000 48 D2 -0.05959 -0.07051 0.000001000.00000 49 D3 -0.17226 -0.13021 0.000001000.00000 50 D4 -0.16996 -0.13562 0.000001000.00000 51 D5 0.00391 0.01955 0.000001000.00000 52 D6 0.00621 0.01413 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00011 0.00069 0.000001000.00000 55 D9 0.00967 0.00155 0.000001000.00000 56 D10 0.00011 -0.00069 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00978 0.00086 0.000001000.00000 59 D13 -0.00967 -0.00155 0.000001000.00000 60 D14 -0.00978 -0.00086 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05936 -0.05090 0.000001000.00000 63 D17 0.00555 -0.00109 0.000001000.00000 64 D18 -0.16923 -0.14378 0.000001000.00000 65 D19 -0.05872 -0.04766 0.000001000.00000 66 D20 0.00619 0.00216 0.000001000.00000 67 D21 -0.16858 -0.14053 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00170 -0.00358 0.000001000.00000 70 D24 0.00930 -0.00158 0.000001000.00000 71 D25 -0.00930 0.00158 0.000001000.00000 72 D26 -0.01100 -0.00199 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00170 0.00358 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01100 0.00199 0.000001000.00000 77 D31 0.05936 0.05090 0.000001000.00000 78 D32 0.05872 0.04766 0.000001000.00000 79 D33 0.16923 0.14378 0.000001000.00000 80 D34 0.16858 0.14053 0.000001000.00000 81 D35 -0.00555 0.00109 0.000001000.00000 82 D36 -0.00619 -0.00216 0.000001000.00000 83 D37 0.06189 0.06510 0.000001000.00000 84 D38 0.17226 0.13021 0.000001000.00000 85 D39 -0.00391 -0.01955 0.000001000.00000 86 D40 0.05959 0.07051 0.000001000.00000 87 D41 0.16996 0.13562 0.000001000.00000 88 D42 -0.00621 -0.01413 0.000001000.00000 RFO step: Lambda0=1.928073168D-07 Lambda=-2.00448692D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.06183370 RMS(Int)= 0.00195361 Iteration 2 RMS(Cart)= 0.00281561 RMS(Int)= 0.00046557 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00046556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046556 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60654 -0.00466 0.00000 0.00128 0.00129 2.60783 R2 4.45653 -0.00198 0.00000 -0.16959 -0.16956 4.28697 R3 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R4 2.03036 -0.00061 0.00000 -0.00058 -0.00058 2.02978 R5 2.59221 -0.00252 0.00000 0.00124 0.00124 2.59345 R6 2.03550 -0.00215 0.00000 0.00043 0.00043 2.03593 R7 4.53787 -0.00120 0.00000 -0.17755 -0.17758 4.36029 R8 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R9 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R10 2.59221 -0.00252 0.00000 0.00124 0.00124 2.59345 R11 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R12 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R13 2.60654 -0.00466 0.00000 0.00128 0.00129 2.60783 R14 2.03550 -0.00215 0.00000 0.00043 0.00043 2.03593 R15 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R16 2.03036 -0.00061 0.00000 -0.00058 -0.00058 2.02978 A1 1.65031 0.00524 0.00000 0.05471 0.05427 1.70458 A2 2.11490 -0.00089 0.00000 -0.00375 -0.00488 2.11002 A3 2.08511 0.00025 0.00000 -0.00046 0.00020 2.08531 A4 1.67269 0.00306 0.00000 0.01773 0.01781 1.69050 A5 1.68173 -0.00682 0.00000 -0.04605 -0.04596 1.63577 A6 2.03441 0.00006 0.00000 -0.00527 -0.00524 2.02918 A7 2.12655 0.00476 0.00000 -0.00280 -0.00318 2.12338 A8 2.05984 -0.00302 0.00000 -0.00452 -0.00472 2.05513 A9 2.06095 -0.00260 0.00000 -0.00304 -0.00327 2.05768 A10 1.63502 0.00503 0.00000 0.05650 0.05605 1.69107 A11 2.08946 0.00000 0.00000 0.00130 0.00245 2.09190 A12 2.11649 -0.00083 0.00000 -0.00298 -0.00311 2.11337 A13 1.70870 -0.00843 0.00000 -0.07360 -0.07353 1.63517 A14 1.72551 0.00080 0.00000 -0.01085 -0.01082 1.71469 A15 2.00549 0.00171 0.00000 0.01132 0.01013 2.01562 A16 1.63502 0.00503 0.00000 0.05650 0.05605 1.69107 A17 1.72551 0.00080 0.00000 -0.01085 -0.01082 1.71469 A18 1.70870 -0.00843 0.00000 -0.07360 -0.07353 1.63517 A19 2.11649 -0.00083 0.00000 -0.00298 -0.00311 2.11337 A20 2.08946 0.00000 0.00000 0.00130 0.00245 2.09190 A21 2.00549 0.00171 0.00000 0.01132 0.01013 2.01562 A22 2.12655 0.00476 0.00000 -0.00280 -0.00318 2.12338 A23 2.06095 -0.00260 0.00000 -0.00304 -0.00327 2.05768 A24 2.05984 -0.00302 0.00000 -0.00452 -0.00472 2.05513 A25 1.65031 0.00524 0.00000 0.05471 0.05427 1.70458 A26 1.67269 0.00306 0.00000 0.01773 0.01781 1.69050 A27 1.68173 -0.00682 0.00000 -0.04605 -0.04596 1.63577 A28 2.11490 -0.00089 0.00000 -0.00375 -0.00488 2.11002 A29 2.08511 0.00025 0.00000 -0.00046 0.00020 2.08531 A30 2.03441 0.00006 0.00000 -0.00527 -0.00524 2.02918 D1 -1.44519 0.01006 0.00000 0.10147 0.10157 -1.34361 D2 1.40642 0.00618 0.00000 0.06005 0.06008 1.46650 D3 3.09893 0.00332 0.00000 0.04686 0.04705 -3.13720 D4 -0.33264 -0.00056 0.00000 0.00544 0.00555 -0.32709 D5 0.29906 0.00525 0.00000 0.08000 0.08005 0.37911 D6 -3.13252 0.00138 0.00000 0.03858 0.03856 -3.09396 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12957 -0.00047 0.00000 -0.00831 -0.00931 -2.13889 D9 2.10067 0.00010 0.00000 0.00189 0.00108 2.10174 D10 2.12957 0.00047 0.00000 0.00831 0.00931 2.13889 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.05295 0.00057 0.00000 0.01020 0.01039 -2.04255 D13 -2.10067 -0.00010 0.00000 -0.00189 -0.00108 -2.10174 D14 2.05295 -0.00057 0.00000 -0.01020 -0.01039 2.04255 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.43676 -0.01012 0.00000 -0.10040 -0.10048 1.33627 D17 -0.33062 -0.00329 0.00000 -0.04848 -0.04849 -0.37911 D18 -3.05412 -0.00613 0.00000 -0.07790 -0.07805 -3.13217 D19 -1.41468 -0.00617 0.00000 -0.05872 -0.05870 -1.47338 D20 3.10113 0.00066 0.00000 -0.00680 -0.00671 3.09442 D21 0.37763 -0.00219 0.00000 -0.03622 -0.03626 0.34136 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.13696 0.00042 0.00000 0.00779 0.00790 2.14486 D24 -2.10648 0.00032 0.00000 -0.00104 0.00015 -2.10632 D25 2.10648 -0.00032 0.00000 0.00104 -0.00015 2.10632 D26 -2.03975 0.00010 0.00000 0.00883 0.00774 -2.03201 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.13696 -0.00042 0.00000 -0.00779 -0.00790 -2.14486 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03975 -0.00010 0.00000 -0.00883 -0.00774 2.03201 D31 -1.43676 0.01012 0.00000 0.10040 0.10048 -1.33627 D32 1.41468 0.00617 0.00000 0.05872 0.05870 1.47338 D33 3.05412 0.00613 0.00000 0.07790 0.07805 3.13217 D34 -0.37763 0.00219 0.00000 0.03622 0.03626 -0.34136 D35 0.33062 0.00329 0.00000 0.04848 0.04849 0.37911 D36 -3.10113 -0.00066 0.00000 0.00680 0.00671 -3.09442 D37 1.44519 -0.01006 0.00000 -0.10147 -0.10157 1.34361 D38 -3.09893 -0.00332 0.00000 -0.04686 -0.04705 3.13720 D39 -0.29906 -0.00525 0.00000 -0.08000 -0.08005 -0.37911 D40 -1.40642 -0.00618 0.00000 -0.06005 -0.06008 -1.46650 D41 0.33264 0.00056 0.00000 -0.00544 -0.00555 0.32709 D42 3.13252 -0.00138 0.00000 -0.03858 -0.03856 3.09396 Item Value Threshold Converged? Maximum Force 0.010119 0.000450 NO RMS Force 0.003800 0.000300 NO Maximum Displacement 0.174184 0.001800 NO RMS Displacement 0.061755 0.001200 NO Predicted change in Energy=-1.023518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701008 -2.731869 0.012400 2 6 0 -1.385190 -1.534593 -0.040801 3 6 0 -0.928904 -0.414724 0.608172 4 6 0 0.738559 0.116588 -0.895562 5 6 0 0.520280 -0.927443 -1.759171 6 6 0 0.938416 -2.209491 -1.466047 7 1 0 -1.066703 -3.598431 -0.502784 8 1 0 -0.013655 -2.912543 0.817767 9 1 0 -2.100651 -1.400538 -0.835071 10 1 0 -0.248363 -0.514803 1.433496 11 1 0 -1.472669 0.509127 0.567663 12 1 0 0.417129 1.111283 -1.136573 13 1 0 1.518988 0.048337 -0.160317 14 1 0 -0.240651 -0.807877 -2.512435 15 1 0 0.757822 -3.017073 -2.148157 16 1 0 1.726567 -2.358047 -0.751581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380002 0.000000 3 C 2.403339 1.372395 0.000000 4 C 3.318201 2.822645 2.307367 0.000000 5 C 2.808195 2.636710 2.822645 1.372395 0.000000 6 C 2.268567 2.808195 3.318201 2.403339 1.380002 7 H 1.072417 2.138759 3.374789 4.149050 3.351298 8 H 1.074111 2.125322 2.668466 3.560472 3.296410 9 H 2.109419 1.077367 2.104226 3.219697 2.819053 10 H 2.672037 2.122711 1.074390 2.607140 3.309714 11 H 3.377548 2.134168 1.072764 2.680418 3.383745 12 H 4.164155 3.383745 2.680418 1.072764 2.134168 13 H 3.561988 3.309714 2.607140 1.074390 2.122711 14 H 3.207564 2.819053 3.219697 2.104226 1.077367 15 H 2.622505 3.351298 4.149050 3.374789 2.138759 16 H 2.572261 3.296410 3.560472 2.668466 2.125322 6 7 8 9 10 6 C 0.000000 7 H 2.622505 0.000000 8 H 2.572261 1.822967 0.000000 9 H 3.207564 2.451571 3.061631 0.000000 10 H 3.561988 3.731973 2.486638 3.059721 0.000000 11 H 4.164155 4.264118 3.728150 2.451295 1.815771 12 H 3.377548 4.978439 4.494018 3.569225 3.113245 13 H 2.672037 4.483526 3.474544 3.956807 2.445587 14 H 2.109419 3.536701 3.946060 2.573791 3.956807 15 H 1.072417 2.524702 3.066400 3.536701 4.483526 16 H 1.074111 3.066400 2.408047 3.946060 3.474544 11 12 13 14 15 11 H 0.000000 12 H 2.615024 0.000000 13 H 3.113245 1.815771 0.000000 14 H 3.569225 2.451295 3.059721 0.000000 15 H 4.978439 4.264118 3.731973 2.451571 0.000000 16 H 4.494018 3.728150 2.486638 3.061631 1.822967 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195558 1.202729 1.134283 2 6 0 0.452140 -0.001850 1.318355 3 6 0 -0.195558 -1.200532 1.153683 4 6 0 -0.195558 -1.200532 -1.153683 5 6 0 0.452140 -0.001850 -1.318355 6 6 0 -0.195558 1.202729 -1.134283 7 1 0 0.323629 2.132310 1.262351 8 1 0 -1.266645 1.243020 1.204023 9 1 0 1.529047 -0.002300 1.286895 10 1 0 -1.266859 -1.243547 1.222794 11 1 0 0.314684 -2.131559 1.307512 12 1 0 0.314684 -2.131559 -1.307512 13 1 0 -1.266859 -1.243547 -1.222794 14 1 0 1.529047 -0.002300 -1.286895 15 1 0 0.323629 2.132310 -1.262351 16 1 0 -1.266645 1.243020 -1.204023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5046680 3.6411879 2.3579508 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 227.6355905946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968426 0.000000 0.000000 0.249302 Ang= 28.87 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.594010684 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007598149 0.005232354 -0.012999422 2 6 -0.002996880 -0.003633637 0.014366679 3 6 0.001707713 0.001698802 -0.006984722 4 6 -0.007220583 -0.001146068 0.001066895 5 6 0.014875267 0.002061059 -0.001750582 6 6 -0.014324236 -0.001752891 0.006770378 7 1 -0.000818782 -0.000093942 0.001049941 8 1 -0.001404257 -0.001085317 0.000537579 9 1 -0.003374025 -0.001596628 0.005006893 10 1 -0.000080703 -0.000215291 -0.000326205 11 1 0.000442824 0.000035887 -0.001619322 12 1 -0.001556957 -0.000601314 0.000184098 13 1 -0.000232022 -0.000263507 -0.000189744 14 1 0.005397733 0.001198363 -0.002903556 15 1 0.001056686 0.000503648 -0.000641372 16 1 0.000930071 -0.000341518 -0.001567538 ------------------------------------------------------------------- Cartesian Forces: Max 0.014875267 RMS 0.004934870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007092124 RMS 0.002546967 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 --- -0.23271 0.00594 0.01530 0.01603 0.01978 Eigenvalues --- 0.02301 0.03836 0.04983 0.05380 0.05815 Eigenvalues --- 0.06171 0.06220 0.06548 0.06884 0.07111 Eigenvalues --- 0.07924 0.07998 0.08016 0.08060 0.08858 Eigenvalues --- 0.08966 0.09109 0.14367 0.15131 0.15164 Eigenvalues --- 0.15791 0.18401 0.31634 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34598 0.38502 0.39022 0.40580 Eigenvalues --- 0.41643 0.513411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 1 0.58907 -0.55184 -0.17040 -0.17040 0.16844 R1 D18 D33 D21 D34 1 0.16844 -0.14517 0.14517 -0.14113 0.14113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05444 0.16844 0.00235 -0.23271 2 R2 -0.57735 -0.55184 0.00000 0.00594 3 R3 0.00432 -0.00502 -0.01602 0.01530 4 R4 0.00322 -0.00472 0.00000 0.01603 5 R5 -0.05354 -0.17040 0.00000 0.01978 6 R6 0.00016 0.02170 -0.00609 0.02301 7 R7 0.58096 0.58907 0.00000 0.03836 8 R8 -0.00281 -0.00214 0.00000 0.04983 9 R9 -0.00387 -0.00594 0.00117 0.05380 10 R10 -0.05354 -0.17040 0.00000 0.05815 11 R11 -0.00387 -0.00594 0.00000 0.06171 12 R12 -0.00281 -0.00214 -0.00514 0.06220 13 R13 0.05444 0.16844 -0.00043 0.06548 14 R14 0.00016 0.02170 0.00138 0.06884 15 R15 0.00432 -0.00502 0.00000 0.07111 16 R16 0.00322 -0.00472 0.00000 0.07924 17 A1 0.10797 0.10714 0.00024 0.07998 18 A2 -0.02947 -0.02261 0.00000 0.08016 19 A3 -0.00968 -0.01994 0.00016 0.08060 20 A4 0.04061 0.00400 0.00000 0.08858 21 A5 0.00337 0.02023 0.00033 0.08966 22 A6 -0.01700 -0.00602 -0.00013 0.09109 23 A7 0.00035 -0.04664 0.00000 0.14367 24 A8 -0.00860 0.02887 0.00000 0.15131 25 A9 0.00876 0.01486 0.00116 0.15164 26 A10 -0.11124 -0.09735 -0.00550 0.15791 27 A11 0.00910 0.01816 0.00000 0.18401 28 A12 0.03077 0.02385 0.00497 0.31634 29 A13 0.00067 0.00400 -0.00030 0.34424 30 A14 -0.03876 -0.03027 0.00000 0.34436 31 A15 0.01719 0.00540 0.00000 0.34436 32 A16 -0.11124 -0.09735 -0.00013 0.34438 33 A17 -0.03876 -0.03027 0.00000 0.34441 34 A18 0.00067 0.00400 0.00000 0.34441 35 A19 0.03077 0.02385 -0.00021 0.34444 36 A20 0.00910 0.01816 -0.00036 0.34465 37 A21 0.01719 0.00540 0.00000 0.34598 38 A22 0.00035 -0.04664 0.00000 0.38502 39 A23 0.00876 0.01486 0.00484 0.39022 40 A24 -0.00860 0.02887 0.00000 0.40580 41 A25 0.10797 0.10714 0.00024 0.41643 42 A26 0.04061 0.00400 -0.01270 0.51341 43 A27 0.00337 0.02023 0.000001000.00000 44 A28 -0.02947 -0.02261 0.000001000.00000 45 A29 -0.00968 -0.01994 0.000001000.00000 46 A30 -0.01700 -0.00602 0.000001000.00000 47 D1 -0.06257 -0.05954 0.000001000.00000 48 D2 -0.05924 -0.06609 0.000001000.00000 49 D3 -0.17266 -0.12714 0.000001000.00000 50 D4 -0.16932 -0.13369 0.000001000.00000 51 D5 0.00319 0.02317 0.000001000.00000 52 D6 0.00652 0.01662 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00380 -0.00205 0.000001000.00000 55 D9 0.00745 0.00013 0.000001000.00000 56 D10 0.00380 0.00205 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01125 0.00217 0.000001000.00000 59 D13 -0.00745 -0.00013 0.000001000.00000 60 D14 -0.01125 -0.00217 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05655 -0.05199 0.000001000.00000 63 D17 0.00728 -0.00223 0.000001000.00000 64 D18 -0.16706 -0.14517 0.000001000.00000 65 D19 -0.05673 -0.04796 0.000001000.00000 66 D20 0.00711 0.00181 0.000001000.00000 67 D21 -0.16723 -0.14113 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00516 -0.00684 0.000001000.00000 70 D24 0.00694 -0.00492 0.000001000.00000 71 D25 -0.00694 0.00492 0.000001000.00000 72 D26 -0.01209 -0.00193 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00516 0.00684 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01209 0.00193 0.000001000.00000 77 D31 0.05655 0.05199 0.000001000.00000 78 D32 0.05673 0.04796 0.000001000.00000 79 D33 0.16706 0.14517 0.000001000.00000 80 D34 0.16723 0.14113 0.000001000.00000 81 D35 -0.00728 0.00223 0.000001000.00000 82 D36 -0.00711 -0.00181 0.000001000.00000 83 D37 0.06257 0.05954 0.000001000.00000 84 D38 0.17266 0.12714 0.000001000.00000 85 D39 -0.00319 -0.02317 0.000001000.00000 86 D40 0.05924 0.06609 0.000001000.00000 87 D41 0.16932 0.13369 0.000001000.00000 88 D42 -0.00652 -0.01662 0.000001000.00000 RFO step: Lambda0=2.369443494D-05 Lambda=-1.16348379D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.05809629 RMS(Int)= 0.00208748 Iteration 2 RMS(Cart)= 0.00298715 RMS(Int)= 0.00052032 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00052030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052030 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60783 -0.00157 0.00000 0.00194 0.00195 2.60977 R2 4.28697 -0.00210 0.00000 -0.16756 -0.16755 4.11942 R3 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02718 R4 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02949 R5 2.59345 -0.00222 0.00000 0.00367 0.00367 2.59712 R6 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604 R7 4.36029 0.00061 0.00000 -0.18982 -0.18983 4.17047 R8 2.03030 -0.00028 0.00000 -0.00118 -0.00118 2.02913 R9 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02705 R10 2.59345 -0.00222 0.00000 0.00367 0.00367 2.59712 R11 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02705 R12 2.03030 -0.00028 0.00000 -0.00118 -0.00118 2.02913 R13 2.60783 -0.00157 0.00000 0.00194 0.00195 2.60977 R14 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604 R15 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02718 R16 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02949 A1 1.70458 0.00360 0.00000 0.05583 0.05525 1.75983 A2 2.11002 -0.00088 0.00000 -0.00679 -0.00874 2.10128 A3 2.08531 -0.00001 0.00000 -0.00441 -0.00425 2.08105 A4 1.69050 0.00283 0.00000 0.03157 0.03163 1.72213 A5 1.63577 -0.00390 0.00000 -0.03237 -0.03206 1.60371 A6 2.02918 -0.00010 0.00000 -0.00968 -0.00972 2.01946 A7 2.12338 0.00252 0.00000 -0.00880 -0.00921 2.11416 A8 2.05513 -0.00164 0.00000 -0.00196 -0.00211 2.05302 A9 2.05768 -0.00151 0.00000 -0.00034 -0.00052 2.05716 A10 1.69107 0.00311 0.00000 0.06030 0.05969 1.75076 A11 2.09190 -0.00013 0.00000 -0.00439 -0.00344 2.08847 A12 2.11337 -0.00065 0.00000 -0.00495 -0.00594 2.10744 A13 1.63517 -0.00478 0.00000 -0.05600 -0.05567 1.57950 A14 1.71469 0.00167 0.00000 0.01116 0.01117 1.72585 A15 2.01562 0.00070 0.00000 0.00221 0.00208 2.01770 A16 1.69107 0.00311 0.00000 0.06030 0.05969 1.75076 A17 1.71469 0.00167 0.00000 0.01116 0.01117 1.72585 A18 1.63517 -0.00478 0.00000 -0.05600 -0.05567 1.57950 A19 2.11337 -0.00065 0.00000 -0.00495 -0.00594 2.10744 A20 2.09190 -0.00013 0.00000 -0.00439 -0.00344 2.08847 A21 2.01562 0.00070 0.00000 0.00221 0.00208 2.01770 A22 2.12338 0.00252 0.00000 -0.00880 -0.00921 2.11416 A23 2.05768 -0.00151 0.00000 -0.00034 -0.00052 2.05716 A24 2.05513 -0.00164 0.00000 -0.00196 -0.00211 2.05302 A25 1.70458 0.00360 0.00000 0.05583 0.05525 1.75983 A26 1.69050 0.00283 0.00000 0.03157 0.03163 1.72213 A27 1.63577 -0.00390 0.00000 -0.03237 -0.03206 1.60371 A28 2.11002 -0.00088 0.00000 -0.00679 -0.00874 2.10128 A29 2.08531 -0.00001 0.00000 -0.00441 -0.00425 2.08105 A30 2.02918 -0.00010 0.00000 -0.00968 -0.00972 2.01946 D1 -1.34361 0.00686 0.00000 0.10744 0.10749 -1.23612 D2 1.46650 0.00439 0.00000 0.06950 0.06949 1.53599 D3 -3.13720 0.00139 0.00000 0.03555 0.03589 -3.10132 D4 -0.32709 -0.00108 0.00000 -0.00239 -0.00212 -0.32921 D5 0.37911 0.00443 0.00000 0.10166 0.10157 0.48067 D6 -3.09396 0.00196 0.00000 0.06372 0.06356 -3.03040 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.13889 -0.00059 0.00000 -0.01321 -0.01459 -2.15347 D9 2.10174 -0.00021 0.00000 -0.00217 -0.00292 2.09882 D10 2.13889 0.00059 0.00000 0.01321 0.01459 2.15347 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.04255 0.00037 0.00000 0.01104 0.01166 -2.03089 D13 -2.10174 0.00021 0.00000 0.00217 0.00292 -2.09882 D14 2.04255 -0.00037 0.00000 -0.01104 -0.01166 2.03089 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.33627 -0.00709 0.00000 -0.10490 -0.10498 1.23129 D17 -0.37911 -0.00333 0.00000 -0.07444 -0.07442 -0.45353 D18 -3.13217 -0.00324 0.00000 -0.05360 -0.05379 3.09723 D19 -1.47338 -0.00460 0.00000 -0.06662 -0.06660 -1.53998 D20 3.09442 -0.00083 0.00000 -0.03615 -0.03604 3.05838 D21 0.34136 -0.00074 0.00000 -0.01531 -0.01540 0.32596 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.14486 0.00050 0.00000 0.01263 0.01357 2.15843 D24 -2.10632 0.00053 0.00000 0.00564 0.00663 -2.09969 D25 2.10632 -0.00053 0.00000 -0.00564 -0.00663 2.09969 D26 -2.03201 -0.00003 0.00000 0.00699 0.00695 -2.02506 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.14486 -0.00050 0.00000 -0.01263 -0.01357 -2.15843 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03201 0.00003 0.00000 -0.00699 -0.00695 2.02506 D31 -1.33627 0.00709 0.00000 0.10490 0.10498 -1.23129 D32 1.47338 0.00460 0.00000 0.06662 0.06660 1.53998 D33 3.13217 0.00324 0.00000 0.05360 0.05379 -3.09723 D34 -0.34136 0.00074 0.00000 0.01531 0.01540 -0.32596 D35 0.37911 0.00333 0.00000 0.07444 0.07442 0.45353 D36 -3.09442 0.00083 0.00000 0.03615 0.03604 -3.05838 D37 1.34361 -0.00686 0.00000 -0.10744 -0.10749 1.23612 D38 3.13720 -0.00139 0.00000 -0.03555 -0.03589 3.10132 D39 -0.37911 -0.00443 0.00000 -0.10166 -0.10157 -0.48067 D40 -1.46650 -0.00439 0.00000 -0.06950 -0.06949 -1.53599 D41 0.32709 0.00108 0.00000 0.00239 0.00212 0.32921 D42 3.09396 -0.00196 0.00000 -0.06372 -0.06356 3.03040 Item Value Threshold Converged? Maximum Force 0.007092 0.000450 NO RMS Force 0.002547 0.000300 NO Maximum Displacement 0.188321 0.001800 NO RMS Displacement 0.057918 0.001200 NO Predicted change in Energy=-6.552139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673574 -2.718613 -0.020521 2 6 0 -1.398469 -1.543163 -0.010829 3 6 0 -0.896592 -0.403619 0.570858 4 6 0 0.698278 0.104563 -0.867410 5 6 0 0.551955 -0.921690 -1.769739 6 6 0 0.901774 -2.216651 -1.441184 7 1 0 -1.060814 -3.591069 -0.510040 8 1 0 0.040286 -2.901082 0.760828 9 1 0 -2.179971 -1.432020 -0.744144 10 1 0 -0.172494 -0.484310 1.359621 11 1 0 -1.447295 0.516356 0.539439 12 1 0 0.387009 1.100830 -1.114752 13 1 0 1.435878 0.028174 -0.090823 14 1 0 -0.140996 -0.782331 -2.582909 15 1 0 0.748275 -3.014629 -2.141493 16 1 0 1.666719 -2.382843 -0.705904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381031 0.000000 3 C 2.399721 1.374337 0.000000 4 C 3.251080 2.800907 2.206915 0.000000 5 C 2.791168 2.698916 2.800907 1.374337 0.000000 6 C 2.179901 2.791168 3.251080 2.399721 1.381031 7 H 1.072737 2.134746 3.369740 4.108505 3.363548 8 H 1.073962 2.123537 2.674164 3.481094 3.253239 9 H 2.109072 1.077427 2.105682 3.265057 2.962381 10 H 2.673571 2.121867 1.073767 2.462658 3.241762 11 H 3.373014 2.132323 1.072667 2.598515 3.375986 12 H 4.112216 3.375986 2.598515 1.072667 2.132323 13 H 3.464039 3.241762 2.462658 1.073767 2.121867 14 H 3.255559 2.962381 3.265057 2.105682 1.077427 15 H 2.570565 3.363548 4.108505 3.369740 2.134746 16 H 2.461597 3.253239 3.481094 2.674164 2.123537 6 7 8 9 10 6 C 0.000000 7 H 2.570565 0.000000 8 H 2.461597 1.817583 0.000000 9 H 3.255559 2.443115 3.058206 0.000000 10 H 3.464039 3.733189 2.498923 3.058422 0.000000 11 H 4.112216 4.256961 3.733737 2.445520 1.816356 12 H 3.373014 4.947301 4.433207 3.625198 2.991360 13 H 2.673571 4.416801 3.354628 3.953904 2.225598 14 H 2.109072 3.609967 3.962644 2.821448 3.953904 15 H 1.072737 2.503344 2.989583 3.609967 4.416801 16 H 1.073962 2.989583 2.250591 3.962644 3.354628 11 12 13 14 15 11 H 0.000000 12 H 2.538233 0.000000 13 H 2.991360 1.816356 0.000000 14 H 3.625198 2.445520 3.058422 0.000000 15 H 4.947301 4.256961 3.733189 2.443115 0.000000 16 H 4.433207 3.733737 2.498923 3.058206 1.817583 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189138 1.200611 1.089951 2 6 0 0.438929 -0.001651 1.349458 3 6 0 -0.189138 -1.199072 1.103458 4 6 0 -0.189138 -1.199072 -1.103458 5 6 0 0.438929 -0.001651 -1.349458 6 6 0 -0.189138 1.200611 -1.089951 7 1 0 0.325513 2.127835 1.251672 8 1 0 -1.261353 1.250628 1.125295 9 1 0 1.514612 -0.000440 1.410724 10 1 0 -1.261737 -1.248264 1.112799 11 1 0 0.319044 -2.129085 1.269117 12 1 0 0.319044 -2.129085 -1.269117 13 1 0 -1.261737 -1.248264 -1.112799 14 1 0 1.514612 -0.000440 -1.410724 15 1 0 0.325513 2.127835 -1.251672 16 1 0 -1.261353 1.250628 -1.125295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345206 3.7519710 2.4001415 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.0466946173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000063 Ang= -0.01 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.600142452 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005580787 0.001694942 -0.009261154 2 6 -0.001006347 -0.000596066 0.008558243 3 6 -0.000248425 0.001063796 -0.004696883 4 6 -0.004767180 -0.000376039 -0.000621830 5 6 0.008304528 0.002370707 0.000161614 6 6 -0.009535924 -0.003121776 0.004371230 7 1 -0.000859126 -0.000513871 0.001205623 8 1 -0.002055594 -0.001158108 0.001372777 9 1 -0.001894457 -0.000921855 0.003848344 10 1 -0.002189649 -0.000510127 0.001628712 11 1 -0.000457641 -0.000056183 0.000167409 12 1 0.000196754 0.000152330 -0.000422730 13 1 0.001801373 0.000761554 -0.001970427 14 1 0.004016030 0.000961434 -0.001481785 15 1 0.001344883 0.000188404 -0.000781973 16 1 0.001769990 0.000060858 -0.002077169 ------------------------------------------------------------------- Cartesian Forces: Max 0.009535924 RMS 0.003258042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004540205 RMS 0.001545904 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 --- -0.23190 0.00590 0.01499 0.01633 0.01995 Eigenvalues --- 0.02366 0.03971 0.05145 0.05174 0.06024 Eigenvalues --- 0.06264 0.06389 0.06506 0.06742 0.06831 Eigenvalues --- 0.07975 0.08120 0.08175 0.08206 0.08645 Eigenvalues --- 0.09333 0.09494 0.14951 0.14967 0.15199 Eigenvalues --- 0.15924 0.18815 0.31450 0.34425 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34598 0.38468 0.38953 0.40584 Eigenvalues --- 0.41598 0.511211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 1 0.57853 -0.56765 -0.16954 -0.16954 0.16779 R1 D18 D33 D34 D21 1 0.16779 -0.14647 0.14647 0.14101 -0.14101 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05409 0.16779 0.00418 -0.23190 2 R2 -0.57810 -0.56765 0.00000 0.00590 3 R3 0.00429 -0.00503 0.00000 0.01499 4 R4 0.00319 -0.00472 -0.00784 0.01633 5 R5 -0.05333 -0.16954 0.00000 0.01995 6 R6 0.00014 0.02191 -0.00340 0.02366 7 R7 0.58307 0.57853 0.00000 0.03971 8 R8 -0.00283 -0.00218 0.00000 0.05145 9 R9 -0.00390 -0.00600 0.00009 0.05174 10 R10 -0.05333 -0.16954 0.00000 0.06024 11 R11 -0.00390 -0.00600 0.00000 0.06264 12 R12 -0.00283 -0.00218 0.00024 0.06389 13 R13 0.05409 0.16779 0.00056 0.06506 14 R14 0.00014 0.02191 0.00000 0.06742 15 R15 0.00429 -0.00503 0.00089 0.06831 16 R16 0.00319 -0.00472 0.00000 0.07975 17 A1 0.10788 0.11040 -0.00037 0.08120 18 A2 -0.03655 -0.02864 0.00000 0.08175 19 A3 -0.01129 -0.02147 -0.00045 0.08206 20 A4 0.04151 0.00692 0.00000 0.08645 21 A5 0.00319 0.01748 0.00116 0.09333 22 A6 -0.01832 -0.00841 0.00101 0.09494 23 A7 0.00032 -0.04542 0.00000 0.14951 24 A8 -0.00779 0.02800 0.00024 0.14967 25 A9 0.00803 0.01352 0.00000 0.15199 26 A10 -0.11129 -0.08932 -0.00277 0.15924 27 A11 0.00817 0.01768 0.00000 0.18815 28 A12 0.03561 0.02597 0.00439 0.31450 29 A13 0.00095 -0.00059 -0.00006 0.34425 30 A14 -0.03973 -0.03315 0.00000 0.34436 31 A15 0.01675 0.00600 0.00000 0.34436 32 A16 -0.11129 -0.08932 -0.00010 0.34438 33 A17 -0.03973 -0.03315 0.00000 0.34441 34 A18 0.00095 -0.00059 0.00000 0.34441 35 A19 0.03561 0.02597 -0.00036 0.34444 36 A20 0.00817 0.01768 0.00019 0.34466 37 A21 0.01675 0.00600 0.00000 0.34598 38 A22 0.00032 -0.04542 0.00000 0.38468 39 A23 0.00803 0.01352 0.00537 0.38953 40 A24 -0.00779 0.02800 0.00000 0.40584 41 A25 0.10788 0.11040 0.00248 0.41598 42 A26 0.04151 0.00692 -0.00733 0.51121 43 A27 0.00319 0.01748 0.000001000.00000 44 A28 -0.03655 -0.02864 0.000001000.00000 45 A29 -0.01129 -0.02147 0.000001000.00000 46 A30 -0.01832 -0.00841 0.000001000.00000 47 D1 -0.06159 -0.05146 0.000001000.00000 48 D2 -0.05825 -0.05980 0.000001000.00000 49 D3 -0.17078 -0.12315 0.000001000.00000 50 D4 -0.16744 -0.13149 0.000001000.00000 51 D5 0.00312 0.02879 0.000001000.00000 52 D6 0.00646 0.02044 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00810 -0.00589 0.000001000.00000 55 D9 0.00529 -0.00136 0.000001000.00000 56 D10 0.00810 0.00589 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01339 0.00453 0.000001000.00000 59 D13 -0.00529 0.00136 0.000001000.00000 60 D14 -0.01339 -0.00453 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05512 -0.05515 0.000001000.00000 63 D17 0.00783 -0.00579 0.000001000.00000 64 D18 -0.16578 -0.14647 0.000001000.00000 65 D19 -0.05524 -0.04970 0.000001000.00000 66 D20 0.00772 -0.00033 0.000001000.00000 67 D21 -0.16589 -0.14101 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00938 -0.01070 0.000001000.00000 70 D24 0.00439 -0.00757 0.000001000.00000 71 D25 -0.00439 0.00757 0.000001000.00000 72 D26 -0.01377 -0.00314 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00938 0.01070 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01377 0.00314 0.000001000.00000 77 D31 0.05512 0.05515 0.000001000.00000 78 D32 0.05524 0.04970 0.000001000.00000 79 D33 0.16578 0.14647 0.000001000.00000 80 D34 0.16589 0.14101 0.000001000.00000 81 D35 -0.00783 0.00579 0.000001000.00000 82 D36 -0.00772 0.00033 0.000001000.00000 83 D37 0.06159 0.05146 0.000001000.00000 84 D38 0.17078 0.12315 0.000001000.00000 85 D39 -0.00312 -0.02879 0.000001000.00000 86 D40 0.05825 0.05980 0.000001000.00000 87 D41 0.16744 0.13149 0.000001000.00000 88 D42 -0.00646 -0.02044 0.000001000.00000 RFO step: Lambda0=7.533805319D-05 Lambda=-3.81978745D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03757003 RMS(Int)= 0.00137897 Iteration 2 RMS(Cart)= 0.00184023 RMS(Int)= 0.00052086 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00052086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052086 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00139 0.00000 0.00507 0.00508 2.61485 R2 4.11942 -0.00021 0.00000 -0.11139 -0.11136 4.00806 R3 2.02718 0.00018 0.00000 0.00181 0.00181 2.02899 R4 2.02949 -0.00017 0.00000 -0.00012 -0.00012 2.02937 R5 2.59712 -0.00106 0.00000 0.01135 0.01134 2.60846 R6 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03591 R7 4.17047 0.00454 0.00000 -0.14835 -0.14839 4.02208 R8 2.02913 -0.00024 0.00000 -0.00132 -0.00132 2.02781 R9 2.02705 0.00018 0.00000 0.00126 0.00126 2.02831 R10 2.59712 -0.00106 0.00000 0.01135 0.01134 2.60846 R11 2.02705 0.00018 0.00000 0.00126 0.00126 2.02831 R12 2.02913 -0.00024 0.00000 -0.00132 -0.00132 2.02781 R13 2.60977 0.00139 0.00000 0.00507 0.00508 2.61485 R14 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03591 R15 2.02718 0.00018 0.00000 0.00181 0.00181 2.02899 R16 2.02949 -0.00017 0.00000 -0.00012 -0.00012 2.02937 A1 1.75983 0.00167 0.00000 0.03988 0.03931 1.79914 A2 2.10128 -0.00059 0.00000 -0.00817 -0.00976 2.09152 A3 2.08105 -0.00036 0.00000 -0.00916 -0.00993 2.07112 A4 1.72213 0.00186 0.00000 0.03094 0.03112 1.75325 A5 1.60371 -0.00077 0.00000 0.00378 0.00412 1.60783 A6 2.01946 -0.00026 0.00000 -0.01519 -0.01596 2.00349 A7 2.11416 0.00229 0.00000 -0.00523 -0.00556 2.10861 A8 2.05302 -0.00118 0.00000 -0.00074 -0.00071 2.05231 A9 2.05716 -0.00137 0.00000 -0.00039 -0.00034 2.05683 A10 1.75076 0.00092 0.00000 0.04681 0.04619 1.79695 A11 2.08847 -0.00049 0.00000 -0.01316 -0.01390 2.07457 A12 2.10744 -0.00037 0.00000 -0.00728 -0.00904 2.09839 A13 1.57950 -0.00067 0.00000 -0.00150 -0.00102 1.57848 A14 1.72585 0.00178 0.00000 0.02847 0.02865 1.75450 A15 2.01770 0.00003 0.00000 -0.00961 -0.01032 2.00738 A16 1.75076 0.00092 0.00000 0.04681 0.04619 1.79695 A17 1.72585 0.00178 0.00000 0.02847 0.02865 1.75450 A18 1.57950 -0.00067 0.00000 -0.00150 -0.00102 1.57848 A19 2.10744 -0.00037 0.00000 -0.00728 -0.00904 2.09839 A20 2.08847 -0.00049 0.00000 -0.01316 -0.01390 2.07457 A21 2.01770 0.00003 0.00000 -0.00961 -0.01032 2.00738 A22 2.11416 0.00229 0.00000 -0.00523 -0.00556 2.10861 A23 2.05716 -0.00137 0.00000 -0.00039 -0.00034 2.05683 A24 2.05302 -0.00118 0.00000 -0.00074 -0.00071 2.05231 A25 1.75983 0.00167 0.00000 0.03988 0.03931 1.79914 A26 1.72213 0.00186 0.00000 0.03094 0.03112 1.75325 A27 1.60371 -0.00077 0.00000 0.00378 0.00412 1.60783 A28 2.10128 -0.00059 0.00000 -0.00817 -0.00976 2.09152 A29 2.08105 -0.00036 0.00000 -0.00916 -0.00993 2.07112 A30 2.01946 -0.00026 0.00000 -0.01519 -0.01596 2.00349 D1 -1.23612 0.00327 0.00000 0.08400 0.08412 -1.15200 D2 1.53599 0.00217 0.00000 0.06476 0.06476 1.60075 D3 -3.10132 0.00010 0.00000 0.02260 0.02306 -3.07826 D4 -0.32921 -0.00100 0.00000 0.00336 0.00370 -0.32550 D5 0.48067 0.00325 0.00000 0.10961 0.10934 0.59001 D6 -3.03040 0.00215 0.00000 0.09037 0.08998 -2.94042 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.15347 -0.00050 0.00000 -0.01382 -0.01445 -2.16792 D9 2.09882 -0.00030 0.00000 -0.00254 -0.00276 2.09606 D10 2.15347 0.00050 0.00000 0.01382 0.01445 2.16792 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.03089 0.00020 0.00000 0.01128 0.01169 -2.01920 D13 -2.09882 0.00030 0.00000 0.00254 0.00276 -2.09606 D14 2.03089 -0.00020 0.00000 -0.01128 -0.01169 2.01920 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.23129 -0.00365 0.00000 -0.08019 -0.08043 1.15086 D17 -0.45353 -0.00328 0.00000 -0.10296 -0.10265 -0.55619 D18 3.09723 -0.00099 0.00000 -0.01643 -0.01691 3.08032 D19 -1.53998 -0.00258 0.00000 -0.06083 -0.06094 -1.60092 D20 3.05838 -0.00222 0.00000 -0.08360 -0.08317 2.97522 D21 0.32596 0.00007 0.00000 0.00293 0.00258 0.32854 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.15843 0.00047 0.00000 0.01592 0.01669 2.17512 D24 -2.09969 0.00053 0.00000 0.00834 0.00861 -2.09109 D25 2.09969 -0.00053 0.00000 -0.00834 -0.00861 2.09109 D26 -2.02506 -0.00007 0.00000 0.00758 0.00808 -2.01698 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.15843 -0.00047 0.00000 -0.01592 -0.01669 -2.17512 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02506 0.00007 0.00000 -0.00758 -0.00808 2.01698 D31 -1.23129 0.00365 0.00000 0.08019 0.08043 -1.15086 D32 1.53998 0.00258 0.00000 0.06083 0.06094 1.60092 D33 -3.09723 0.00099 0.00000 0.01643 0.01691 -3.08032 D34 -0.32596 -0.00007 0.00000 -0.00293 -0.00258 -0.32854 D35 0.45353 0.00328 0.00000 0.10296 0.10265 0.55619 D36 -3.05838 0.00222 0.00000 0.08360 0.08317 -2.97522 D37 1.23612 -0.00327 0.00000 -0.08400 -0.08412 1.15200 D38 3.10132 -0.00010 0.00000 -0.02260 -0.02306 3.07826 D39 -0.48067 -0.00325 0.00000 -0.10961 -0.10934 -0.59001 D40 -1.53599 -0.00217 0.00000 -0.06476 -0.06476 -1.60075 D41 0.32921 0.00100 0.00000 -0.00336 -0.00370 0.32550 D42 3.03040 -0.00215 0.00000 -0.09037 -0.08998 2.94042 Item Value Threshold Converged? Maximum Force 0.004540 0.000450 NO RMS Force 0.001546 0.000300 NO Maximum Displacement 0.169896 0.001800 NO RMS Displacement 0.037451 0.001200 NO Predicted change in Energy=-2.180158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656554 -2.711984 -0.044516 2 6 0 -1.406385 -1.550567 0.014993 3 6 0 -0.873363 -0.390957 0.540847 4 6 0 0.664762 0.099144 -0.846247 5 6 0 0.579094 -0.917923 -1.775530 6 6 0 0.876208 -2.223592 -1.426775 7 1 0 -1.065988 -3.588920 -0.509455 8 1 0 0.054581 -2.906636 0.736288 9 1 0 -2.240081 -1.459709 -0.661321 10 1 0 -0.149777 -0.464724 1.329808 11 1 0 -1.443185 0.518580 0.531198 12 1 0 0.378323 1.098977 -1.111454 13 1 0 1.400266 0.029175 -0.068035 14 1 0 -0.051091 -0.762220 -2.635371 15 1 0 0.748342 -3.010811 -2.145634 16 1 0 1.644816 -2.399931 -0.697800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383719 0.000000 3 C 2.403502 1.380337 0.000000 4 C 3.207973 2.784408 2.128393 0.000000 5 C 2.782425 2.747424 2.784408 1.380337 0.000000 6 C 2.120973 2.782425 3.207973 2.403502 1.383719 7 H 1.073695 2.132088 3.371529 4.087877 3.382820 8 H 1.073898 2.119815 2.688479 3.451297 3.246432 9 H 2.110971 1.077359 2.110771 3.301868 3.079406 10 H 2.682493 2.118220 1.073069 2.390949 3.221765 11 H 3.374431 2.132883 1.073335 2.552787 3.387351 12 H 4.090569 3.387351 2.552787 1.073335 2.132883 13 H 3.427100 3.221765 2.390949 1.073069 2.118220 14 H 3.298590 3.079406 3.301868 2.110771 1.077359 15 H 2.545137 3.382820 4.087877 3.371529 2.132088 16 H 2.412563 3.246432 3.451297 2.688479 2.119815 6 7 8 9 10 6 C 0.000000 7 H 2.545137 0.000000 8 H 2.412563 1.809161 0.000000 9 H 3.298590 2.436205 3.051619 0.000000 10 H 3.427100 3.739376 2.521302 3.053516 0.000000 11 H 4.090569 4.254033 3.743991 2.443517 1.810405 12 H 3.374431 4.942147 4.423109 3.688568 2.946830 13 H 2.682493 4.400894 3.328181 3.977548 2.144885 14 H 2.110971 3.679643 3.997220 3.029033 3.977548 15 H 1.073695 2.510594 2.966080 3.679643 4.400894 16 H 1.073898 2.966080 2.200501 3.997220 3.328181 11 12 13 14 15 11 H 0.000000 12 H 2.520527 0.000000 13 H 2.946830 1.810405 0.000000 14 H 3.688568 2.443517 3.053516 0.000000 15 H 4.942147 4.254033 3.739376 2.436205 0.000000 16 H 4.423109 3.743991 2.521302 3.051619 1.809161 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705323 0.990214 1.060486 2 6 0 0.379810 0.190805 1.373712 3 6 0 0.379810 -1.154383 1.064197 4 6 0 0.379810 -1.154383 -1.064197 5 6 0 0.379810 0.190805 -1.373712 6 6 0 -0.705323 0.990214 -1.060486 7 1 0 -0.665417 2.045334 1.255297 8 1 0 -1.689285 0.561853 1.100250 9 1 0 1.331973 0.674812 1.514517 10 1 0 -0.551238 -1.687823 1.072443 11 1 0 1.248182 -1.753996 1.260264 12 1 0 1.248182 -1.753996 -1.260264 13 1 0 -0.551238 -1.687823 -1.072443 14 1 0 1.331973 0.674812 -1.514517 15 1 0 -0.665417 2.045334 -1.255297 16 1 0 -1.689285 0.561853 -1.100250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5468507 3.8169458 2.4159206 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.6649514857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972714 0.000000 0.000000 -0.232008 Ang= -26.83 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602338459 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310287 0.000198686 -0.002781717 2 6 0.000556686 0.000424564 0.003410479 3 6 -0.002956819 -0.001145423 -0.001024616 4 6 -0.000452329 -0.000347404 -0.003283188 5 6 0.003046396 0.001217874 0.001165237 6 6 -0.002700149 -0.000760545 -0.000066879 7 1 -0.000523261 -0.000150284 0.000446153 8 1 -0.000410223 -0.000481600 0.000673103 9 1 -0.000197777 -0.000122810 0.001865994 10 1 -0.001492670 -0.000326198 0.002043522 11 1 -0.000521523 -0.000065086 0.000088323 12 1 0.000128066 0.000141896 -0.000497482 13 1 0.002099869 0.000818511 -0.001196261 14 1 0.001807331 0.000516088 0.000057770 15 1 0.000493553 0.000173709 -0.000470819 16 1 0.000812563 -0.000091977 -0.000429617 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410479 RMS 0.001335090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005670409 RMS 0.000967370 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 --- -0.23124 0.00588 0.01416 0.01663 0.02001 Eigenvalues --- 0.02377 0.04094 0.04939 0.05235 0.06209 Eigenvalues --- 0.06247 0.06401 0.06477 0.06573 0.06909 Eigenvalues --- 0.07881 0.08177 0.08229 0.08265 0.08660 Eigenvalues --- 0.09650 0.09854 0.14859 0.14859 0.15838 Eigenvalues --- 0.16057 0.19134 0.31225 0.34426 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34598 0.38455 0.38799 0.40624 Eigenvalues --- 0.41524 0.508381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 1 0.58106 -0.56917 0.16817 0.16817 -0.16765 R1 D18 D33 D34 D21 1 -0.16765 0.14550 -0.14550 -0.13925 0.13925 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05344 -0.16765 -0.00326 -0.23124 2 R2 -0.58133 0.58106 0.00000 0.00588 3 R3 0.00414 0.00494 0.00000 0.01416 4 R4 0.00305 0.00475 -0.00180 0.01663 5 R5 -0.05329 0.16817 0.00000 0.02001 6 R6 0.00003 -0.02209 0.00062 0.02377 7 R7 0.58273 -0.56917 0.00000 0.04094 8 R8 -0.00297 0.00230 -0.00073 0.04939 9 R9 -0.00406 0.00596 0.00000 0.05235 10 R10 -0.05329 0.16817 0.00144 0.06209 11 R11 -0.00406 0.00596 0.00000 0.06247 12 R12 -0.00297 0.00230 0.00000 0.06401 13 R13 0.05344 -0.16765 -0.00110 0.06477 14 R14 0.00003 -0.02209 0.00000 0.06573 15 R15 0.00414 0.00494 0.00226 0.06909 16 R16 0.00305 0.00475 0.00000 0.07881 17 A1 0.10925 -0.11318 -0.00047 0.08177 18 A2 -0.04330 0.03494 -0.00103 0.08229 19 A3 -0.01503 0.02549 0.00000 0.08265 20 A4 0.04232 -0.01033 0.00000 0.08660 21 A5 0.00182 -0.01723 0.00166 0.09650 22 A6 -0.02106 0.01247 0.00047 0.09854 23 A7 0.00001 0.04433 -0.00007 0.14859 24 A8 -0.00707 -0.02755 0.00000 0.14859 25 A9 0.00719 -0.01230 0.00000 0.15838 26 A10 -0.11004 0.08308 -0.00108 0.16057 27 A11 0.01212 -0.01985 0.00000 0.19134 28 A12 0.04265 -0.02975 0.00285 0.31225 29 A13 -0.00098 0.00180 0.00070 0.34426 30 A14 -0.04132 0.03367 0.00000 0.34436 31 A15 0.01945 -0.00817 0.00000 0.34436 32 A16 -0.11004 0.08308 0.00030 0.34438 33 A17 -0.04132 0.03367 0.00000 0.34441 34 A18 -0.00098 0.00180 0.00000 0.34441 35 A19 0.04265 -0.02975 0.00052 0.34446 36 A20 0.01212 -0.01985 0.00028 0.34467 37 A21 0.01945 -0.00817 0.00000 0.34598 38 A22 0.00001 0.04433 0.00000 0.38455 39 A23 0.00719 -0.01230 0.00305 0.38799 40 A24 -0.00707 -0.02755 0.00000 0.40624 41 A25 0.10925 -0.11318 0.00158 0.41524 42 A26 0.04232 -0.01033 -0.00574 0.50838 43 A27 0.00182 -0.01723 0.000001000.00000 44 A28 -0.04330 0.03494 0.000001000.00000 45 A29 -0.01503 0.02549 0.000001000.00000 46 A30 -0.02106 0.01247 0.000001000.00000 47 D1 -0.05768 0.04339 0.000001000.00000 48 D2 -0.05576 0.05286 0.000001000.00000 49 D3 -0.16654 0.11912 0.000001000.00000 50 D4 -0.16462 0.12859 0.000001000.00000 51 D5 0.00452 -0.03598 0.000001000.00000 52 D6 0.00644 -0.02651 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01142 0.00907 0.000001000.00000 55 D9 0.00426 0.00146 0.000001000.00000 56 D10 0.01142 -0.00907 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01569 -0.00760 0.000001000.00000 59 D13 -0.00426 -0.00146 0.000001000.00000 60 D14 -0.01569 0.00760 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05606 0.05846 0.000001000.00000 63 D17 0.00605 0.01361 0.000001000.00000 64 D18 -0.16576 0.14550 0.000001000.00000 65 D19 -0.05491 0.05221 0.000001000.00000 66 D20 0.00721 0.00736 0.000001000.00000 67 D21 -0.16461 0.13925 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01245 0.01309 0.000001000.00000 70 D24 0.00319 0.00839 0.000001000.00000 71 D25 -0.00319 -0.00839 0.000001000.00000 72 D26 -0.01564 0.00470 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01245 -0.01309 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01564 -0.00470 0.000001000.00000 77 D31 0.05606 -0.05846 0.000001000.00000 78 D32 0.05491 -0.05221 0.000001000.00000 79 D33 0.16576 -0.14550 0.000001000.00000 80 D34 0.16461 -0.13925 0.000001000.00000 81 D35 -0.00605 -0.01361 0.000001000.00000 82 D36 -0.00721 -0.00736 0.000001000.00000 83 D37 0.05768 -0.04339 0.000001000.00000 84 D38 0.16654 -0.11912 0.000001000.00000 85 D39 -0.00452 0.03598 0.000001000.00000 86 D40 0.05576 -0.05286 0.000001000.00000 87 D41 0.16462 -0.12859 0.000001000.00000 88 D42 -0.00644 0.02651 0.000001000.00000 RFO step: Lambda0=4.585053132D-05 Lambda=-5.17180682D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01031494 RMS(Int)= 0.00014515 Iteration 2 RMS(Cart)= 0.00012069 RMS(Int)= 0.00009747 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009747 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61485 0.00045 0.00000 -0.00086 -0.00085 2.61400 R2 4.00806 0.00157 0.00000 0.00046 0.00048 4.00853 R3 2.02899 0.00013 0.00000 0.00081 0.00081 2.02980 R4 2.02937 0.00031 0.00000 0.00139 0.00139 2.03076 R5 2.60846 -0.00152 0.00000 0.00406 0.00406 2.61251 R6 2.03591 -0.00103 0.00000 -0.00069 -0.00069 2.03522 R7 4.02208 0.00567 0.00000 -0.01982 -0.01984 4.00224 R8 2.02781 0.00052 0.00000 0.00188 0.00188 2.02968 R9 2.02831 0.00022 0.00000 0.00104 0.00104 2.02935 R10 2.60846 -0.00152 0.00000 0.00406 0.00406 2.61251 R11 2.02831 0.00022 0.00000 0.00104 0.00104 2.02935 R12 2.02781 0.00052 0.00000 0.00188 0.00188 2.02968 R13 2.61485 0.00045 0.00000 -0.00086 -0.00085 2.61400 R14 2.03591 -0.00103 0.00000 -0.00069 -0.00069 2.03522 R15 2.02899 0.00013 0.00000 0.00081 0.00081 2.02980 R16 2.02937 0.00031 0.00000 0.00139 0.00139 2.03076 A1 1.79914 0.00038 0.00000 0.00538 0.00536 1.80450 A2 2.09152 -0.00038 0.00000 -0.00391 -0.00395 2.08758 A3 2.07112 -0.00005 0.00000 -0.00086 -0.00092 2.07020 A4 1.75325 0.00070 0.00000 0.00482 0.00484 1.75809 A5 1.60783 -0.00009 0.00000 0.00726 0.00726 1.61510 A6 2.00349 -0.00007 0.00000 -0.00404 -0.00410 1.99940 A7 2.10861 0.00181 0.00000 0.00110 0.00107 2.10967 A8 2.05231 -0.00077 0.00000 -0.00014 -0.00013 2.05218 A9 2.05683 -0.00109 0.00000 -0.00197 -0.00196 2.05486 A10 1.79695 -0.00025 0.00000 0.00895 0.00892 1.80587 A11 2.07457 -0.00032 0.00000 -0.00579 -0.00616 2.06841 A12 2.09839 -0.00032 0.00000 -0.00773 -0.00796 2.09044 A13 1.57848 0.00087 0.00000 0.02377 0.02380 1.60228 A14 1.75450 0.00100 0.00000 0.01042 0.01050 1.76500 A15 2.00738 -0.00011 0.00000 -0.00674 -0.00714 2.00024 A16 1.79695 -0.00025 0.00000 0.00895 0.00892 1.80587 A17 1.75450 0.00100 0.00000 0.01042 0.01050 1.76500 A18 1.57848 0.00087 0.00000 0.02377 0.02380 1.60228 A19 2.09839 -0.00032 0.00000 -0.00773 -0.00796 2.09044 A20 2.07457 -0.00032 0.00000 -0.00579 -0.00616 2.06841 A21 2.00738 -0.00011 0.00000 -0.00674 -0.00714 2.00024 A22 2.10861 0.00181 0.00000 0.00110 0.00107 2.10967 A23 2.05683 -0.00109 0.00000 -0.00197 -0.00196 2.05486 A24 2.05231 -0.00077 0.00000 -0.00014 -0.00013 2.05218 A25 1.79914 0.00038 0.00000 0.00538 0.00536 1.80450 A26 1.75325 0.00070 0.00000 0.00482 0.00484 1.75809 A27 1.60783 -0.00009 0.00000 0.00726 0.00726 1.61510 A28 2.09152 -0.00038 0.00000 -0.00391 -0.00395 2.08758 A29 2.07112 -0.00005 0.00000 -0.00086 -0.00092 2.07020 A30 2.00349 -0.00007 0.00000 -0.00404 -0.00410 1.99940 D1 -1.15200 0.00091 0.00000 0.01606 0.01607 -1.13593 D2 1.60075 0.00049 0.00000 0.01272 0.01272 1.61347 D3 -3.07826 -0.00005 0.00000 0.00812 0.00815 -3.07011 D4 -0.32550 -0.00047 0.00000 0.00478 0.00480 -0.32071 D5 0.59001 0.00101 0.00000 0.02759 0.02759 0.61760 D6 -2.94042 0.00059 0.00000 0.02426 0.02423 -2.91618 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16792 -0.00002 0.00000 0.00027 0.00027 -2.16765 D9 2.09606 -0.00002 0.00000 0.00216 0.00217 2.09824 D10 2.16792 0.00002 0.00000 -0.00027 -0.00027 2.16765 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01920 0.00000 0.00000 0.00190 0.00190 -2.01730 D13 -2.09606 0.00002 0.00000 -0.00216 -0.00217 -2.09824 D14 2.01920 0.00000 0.00000 -0.00190 -0.00190 2.01730 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.15086 -0.00123 0.00000 -0.01420 -0.01423 1.13664 D17 -0.55619 -0.00201 0.00000 -0.04579 -0.04569 -0.60188 D18 3.08032 -0.00031 0.00000 0.00155 0.00144 3.08175 D19 -1.60092 -0.00089 0.00000 -0.01125 -0.01126 -1.61218 D20 2.97522 -0.00167 0.00000 -0.04284 -0.04273 2.93249 D21 0.32854 0.00004 0.00000 0.00450 0.00440 0.33293 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17512 -0.00003 0.00000 -0.00078 -0.00086 2.17426 D24 -2.09109 0.00014 0.00000 -0.00167 -0.00172 -2.09280 D25 2.09109 -0.00014 0.00000 0.00167 0.00172 2.09280 D26 -2.01698 -0.00017 0.00000 0.00089 0.00086 -2.01612 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17512 0.00003 0.00000 0.00078 0.00086 -2.17426 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01698 0.00017 0.00000 -0.00089 -0.00086 2.01612 D31 -1.15086 0.00123 0.00000 0.01420 0.01423 -1.13664 D32 1.60092 0.00089 0.00000 0.01125 0.01126 1.61218 D33 -3.08032 0.00031 0.00000 -0.00155 -0.00144 -3.08175 D34 -0.32854 -0.00004 0.00000 -0.00450 -0.00440 -0.33293 D35 0.55619 0.00201 0.00000 0.04579 0.04569 0.60188 D36 -2.97522 0.00167 0.00000 0.04284 0.04273 -2.93249 D37 1.15200 -0.00091 0.00000 -0.01606 -0.01607 1.13593 D38 3.07826 0.00005 0.00000 -0.00812 -0.00815 3.07011 D39 -0.59001 -0.00101 0.00000 -0.02759 -0.02759 -0.61760 D40 -1.60075 -0.00049 0.00000 -0.01272 -0.01272 -1.61347 D41 0.32550 0.00047 0.00000 -0.00478 -0.00480 0.32071 D42 2.94042 -0.00059 0.00000 -0.02426 -0.02423 2.91618 Item Value Threshold Converged? Maximum Force 0.005670 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.038371 0.001800 NO RMS Displacement 0.010337 0.001200 NO Predicted change in Energy=-2.381603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657162 -2.712729 -0.045261 2 6 0 -1.408399 -1.553236 0.022922 3 6 0 -0.870124 -0.388361 0.537303 4 6 0 0.660415 0.099322 -0.842951 5 6 0 0.587540 -0.917259 -1.777034 6 6 0 0.875782 -2.224279 -1.427684 7 1 0 -1.072952 -3.587999 -0.508690 8 1 0 0.048905 -2.915360 0.739115 9 1 0 -2.250890 -1.465085 -0.642174 10 1 0 -0.165467 -0.461976 1.344551 11 1 0 -1.450305 0.515287 0.531238 12 1 0 0.379774 1.098415 -1.119143 13 1 0 1.413937 0.041278 -0.079769 14 1 0 -0.030786 -0.757681 -2.644284 15 1 0 0.749066 -3.007440 -2.151801 16 1 0 1.650635 -2.404993 -0.705339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383268 0.000000 3 C 2.405706 1.382483 0.000000 4 C 3.206237 2.785798 2.117896 0.000000 5 C 2.787837 2.761898 2.785798 1.382483 0.000000 6 C 2.121225 2.787837 3.206237 2.405706 1.383268 7 H 1.074125 2.129647 3.372376 4.088108 3.390986 8 H 1.074633 2.119446 2.696491 3.459073 3.257843 9 H 2.110187 1.076993 2.111164 3.311099 3.105593 10 H 2.690582 2.117175 1.074063 2.404641 3.243238 11 H 3.373650 2.130476 1.073885 2.552756 3.396045 12 H 4.093077 3.396045 2.552756 1.073885 2.130476 13 H 3.446041 3.243238 2.404641 1.074063 2.117175 14 H 3.312021 3.105593 3.311099 2.111164 1.076993 15 H 2.549871 3.390986 4.088108 3.372376 2.129647 16 H 2.419986 3.257843 3.459073 2.696491 2.119446 6 7 8 9 10 6 C 0.000000 7 H 2.549871 0.000000 8 H 2.419986 1.807767 0.000000 9 H 3.312021 2.431486 3.049642 0.000000 10 H 3.446041 3.745671 2.536060 3.049966 0.000000 11 H 4.093077 4.249801 3.749692 2.437152 1.807576 12 H 3.373650 4.944243 4.435424 3.703974 2.966799 13 H 2.690582 4.420434 3.357914 4.002048 2.185513 14 H 2.110187 3.695615 4.013641 3.072088 4.002048 15 H 1.074125 2.521232 2.975920 3.695615 4.420434 16 H 1.074633 2.975920 2.216408 4.013641 3.357914 11 12 13 14 15 11 H 0.000000 12 H 2.532388 0.000000 13 H 2.966799 1.807576 0.000000 14 H 3.703974 2.437152 3.049966 0.000000 15 H 4.944243 4.249801 3.745671 2.431486 0.000000 16 H 4.435424 3.749692 2.536060 3.049642 1.807767 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180854 1.202826 1.060612 2 6 0 0.421093 -0.000700 1.380949 3 6 0 -0.180854 -1.202879 1.058948 4 6 0 -0.180854 -1.202879 -1.058948 5 6 0 0.421093 -0.000700 -1.380949 6 6 0 -0.180854 1.202826 -1.060612 7 1 0 0.334495 2.123781 1.260616 8 1 0 -1.252258 1.271133 1.108204 9 1 0 1.486860 0.000501 1.536044 10 1 0 -1.252593 -1.264881 1.092756 11 1 0 0.327188 -2.126010 1.266194 12 1 0 0.327188 -2.126010 -1.266194 13 1 0 -1.252593 -1.264881 -1.092756 14 1 0 1.486860 0.000501 -1.536044 15 1 0 0.334495 2.123781 -1.260616 16 1 0 -1.252258 1.271133 -1.108204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458733 3.8057877 2.4078892 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.4527139653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972709 0.000000 0.000000 0.232029 Ang= 26.83 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602615255 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002011583 -0.000305178 -0.000084940 2 6 0.001438405 -0.000581493 0.001144277 3 6 -0.002213346 -0.000266614 0.000452735 4 6 0.000613682 0.000634177 -0.002096704 5 6 0.001207359 -0.000655112 0.001352636 6 6 0.000111080 0.000371177 -0.001999176 7 1 -0.000170561 0.000003872 0.000161657 8 1 0.000495022 0.000159065 -0.000490809 9 1 0.000060742 -0.000023078 0.000955498 10 1 -0.000069213 0.000108444 0.000449880 11 1 -0.000095789 0.000087262 -0.000273965 12 1 -0.000282838 0.000027661 -0.000105282 13 1 0.000390749 0.000255004 0.000035083 14 1 0.000905001 0.000245932 0.000194137 15 1 0.000158573 0.000108745 -0.000135159 16 1 -0.000537282 -0.000169863 0.000440132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213346 RMS 0.000786150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002198649 RMS 0.000534933 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23066 0.00587 0.01400 0.01435 0.02002 Eigenvalues --- 0.02409 0.04141 0.04846 0.05296 0.06145 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07144 Eigenvalues --- 0.07875 0.08176 0.08253 0.08302 0.08634 Eigenvalues --- 0.09735 0.09949 0.14846 0.14848 0.15941 Eigenvalues --- 0.16085 0.19189 0.31004 0.34419 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34445 Eigenvalues --- 0.34468 0.34598 0.38466 0.38604 0.40649 Eigenvalues --- 0.41519 0.503831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.58548 -0.56524 -0.16800 -0.16800 0.16784 R10 D18 D33 D34 D21 1 0.16784 0.14390 -0.14390 -0.13759 0.13759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 -0.16800 -0.00035 -0.23066 2 R2 -0.58334 0.58548 0.00000 0.00587 3 R3 0.00405 0.00488 0.00000 0.01400 4 R4 0.00296 0.00461 -0.00081 0.01435 5 R5 -0.05335 0.16784 0.00000 0.02002 6 R6 -0.00004 -0.02255 -0.00013 0.02409 7 R7 0.58157 -0.56524 0.00000 0.04141 8 R8 -0.00306 0.00255 -0.00075 0.04846 9 R9 -0.00415 0.00605 0.00000 0.05296 10 R10 -0.05335 0.16784 0.00013 0.06145 11 R11 -0.00415 0.00605 0.00000 0.06224 12 R12 -0.00306 0.00255 0.00000 0.06452 13 R13 0.05316 -0.16800 -0.00032 0.06504 14 R14 -0.00004 -0.02255 0.00000 0.06627 15 R15 0.00405 0.00488 0.00034 0.07144 16 R16 0.00296 0.00461 0.00000 0.07875 17 A1 0.11028 -0.11397 -0.00014 0.08176 18 A2 -0.04446 0.03627 0.00000 0.08253 19 A3 -0.01615 0.02706 0.00057 0.08302 20 A4 0.04270 -0.01084 0.00000 0.08634 21 A5 0.00069 -0.01899 0.00007 0.09735 22 A6 -0.02181 0.01379 -0.00031 0.09949 23 A7 -0.00018 0.04594 -0.00004 0.14846 24 A8 -0.00692 -0.02834 0.00000 0.14848 25 A9 0.00691 -0.01297 0.00000 0.15941 26 A10 -0.10914 0.08169 -0.00020 0.16085 27 A11 0.01529 -0.02128 0.00000 0.19189 28 A12 0.04499 -0.03090 0.00227 0.31004 29 A13 -0.00200 -0.00020 0.00042 0.34419 30 A14 -0.04243 0.03383 0.00000 0.34436 31 A15 0.02147 -0.00931 0.00000 0.34436 32 A16 -0.10914 0.08169 0.00014 0.34437 33 A17 -0.04243 0.03383 0.00000 0.34441 34 A18 -0.00200 -0.00020 0.00000 0.34441 35 A19 0.04499 -0.03090 -0.00002 0.34445 36 A20 0.01529 -0.02128 -0.00013 0.34468 37 A21 0.02147 -0.00931 0.00000 0.34598 38 A22 -0.00018 0.04594 0.00000 0.38466 39 A23 0.00691 -0.01297 -0.00229 0.38604 40 A24 -0.00692 -0.02834 0.00000 0.40649 41 A25 0.11028 -0.11397 0.00001 0.41519 42 A26 0.04270 -0.01084 -0.00353 0.50383 43 A27 0.00069 -0.01899 0.000001000.00000 44 A28 -0.04446 0.03627 0.000001000.00000 45 A29 -0.01615 0.02706 0.000001000.00000 46 A30 -0.02181 0.01379 0.000001000.00000 47 D1 -0.05537 0.04198 0.000001000.00000 48 D2 -0.05442 0.05158 0.000001000.00000 49 D3 -0.16453 0.11799 0.000001000.00000 50 D4 -0.16358 0.12759 0.000001000.00000 51 D5 0.00595 -0.03957 0.000001000.00000 52 D6 0.00690 -0.02997 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01200 0.00918 0.000001000.00000 55 D9 0.00428 0.00092 0.000001000.00000 56 D10 0.01200 -0.00918 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01628 -0.00826 0.000001000.00000 59 D13 -0.00428 -0.00092 0.000001000.00000 60 D14 -0.01628 0.00826 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05752 0.05865 0.000001000.00000 63 D17 0.00429 0.01770 0.000001000.00000 64 D18 -0.16618 0.14390 0.000001000.00000 65 D19 -0.05547 0.05234 0.000001000.00000 66 D20 0.00634 0.01139 0.000001000.00000 67 D21 -0.16413 0.13759 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01248 0.01328 0.000001000.00000 70 D24 0.00365 0.00803 0.000001000.00000 71 D25 -0.00365 -0.00803 0.000001000.00000 72 D26 -0.01613 0.00525 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01248 -0.01328 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01613 -0.00525 0.000001000.00000 77 D31 0.05752 -0.05865 0.000001000.00000 78 D32 0.05547 -0.05234 0.000001000.00000 79 D33 0.16618 -0.14390 0.000001000.00000 80 D34 0.16413 -0.13759 0.000001000.00000 81 D35 -0.00429 -0.01770 0.000001000.00000 82 D36 -0.00634 -0.01139 0.000001000.00000 83 D37 0.05537 -0.04198 0.000001000.00000 84 D38 0.16453 -0.11799 0.000001000.00000 85 D39 -0.00595 0.03957 0.000001000.00000 86 D40 0.05442 -0.05158 0.000001000.00000 87 D41 0.16358 -0.12759 0.000001000.00000 88 D42 -0.00690 0.02997 0.000001000.00000 RFO step: Lambda0=5.323628203D-07 Lambda=-1.22682838D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00747055 RMS(Int)= 0.00003884 Iteration 2 RMS(Cart)= 0.00004321 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001268 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61400 -0.00046 0.00000 -0.00049 -0.00049 2.61350 R2 4.00853 0.00135 0.00000 -0.00458 -0.00458 4.00396 R3 2.02980 -0.00001 0.00000 0.00017 0.00017 2.02998 R4 2.03076 -0.00006 0.00000 -0.00002 -0.00002 2.03074 R5 2.61251 -0.00024 0.00000 0.00222 0.00222 2.61473 R6 2.03522 -0.00064 0.00000 -0.00060 -0.00060 2.03463 R7 4.00224 0.00220 0.00000 -0.01186 -0.01187 3.99038 R8 2.02968 0.00029 0.00000 0.00133 0.00133 2.03102 R9 2.02935 0.00013 0.00000 0.00068 0.00068 2.03003 R10 2.61251 -0.00024 0.00000 0.00222 0.00222 2.61473 R11 2.02935 0.00013 0.00000 0.00068 0.00068 2.03003 R12 2.02968 0.00029 0.00000 0.00133 0.00133 2.03102 R13 2.61400 -0.00046 0.00000 -0.00049 -0.00049 2.61350 R14 2.03522 -0.00064 0.00000 -0.00060 -0.00060 2.03463 R15 2.02980 -0.00001 0.00000 0.00017 0.00017 2.02998 R16 2.03076 -0.00006 0.00000 -0.00002 -0.00002 2.03074 A1 1.80450 0.00005 0.00000 0.00327 0.00324 1.80773 A2 2.08758 -0.00013 0.00000 -0.00018 -0.00019 2.08739 A3 2.07020 0.00021 0.00000 0.00107 0.00108 2.07128 A4 1.75809 0.00052 0.00000 0.00396 0.00397 1.76206 A5 1.61510 -0.00085 0.00000 -0.00895 -0.00893 1.60616 A6 1.99940 0.00006 0.00000 -0.00025 -0.00024 1.99916 A7 2.10967 0.00165 0.00000 0.00517 0.00515 2.11482 A8 2.05218 -0.00074 0.00000 -0.00115 -0.00115 2.05103 A9 2.05486 -0.00090 0.00000 -0.00353 -0.00352 2.05135 A10 1.80587 -0.00013 0.00000 0.00446 0.00442 1.81029 A11 2.06841 0.00012 0.00000 0.00108 0.00105 2.06947 A12 2.09044 -0.00013 0.00000 -0.00411 -0.00412 2.08632 A13 1.60228 -0.00027 0.00000 0.00524 0.00524 1.60752 A14 1.76500 0.00045 0.00000 0.00115 0.00118 1.76619 A15 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A16 1.80587 -0.00013 0.00000 0.00446 0.00442 1.81029 A17 1.76500 0.00045 0.00000 0.00115 0.00118 1.76619 A18 1.60228 -0.00027 0.00000 0.00524 0.00524 1.60752 A19 2.09044 -0.00013 0.00000 -0.00411 -0.00412 2.08632 A20 2.06841 0.00012 0.00000 0.00108 0.00105 2.06947 A21 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A22 2.10967 0.00165 0.00000 0.00517 0.00515 2.11482 A23 2.05486 -0.00090 0.00000 -0.00353 -0.00352 2.05135 A24 2.05218 -0.00074 0.00000 -0.00115 -0.00115 2.05103 A25 1.80450 0.00005 0.00000 0.00327 0.00324 1.80773 A26 1.75809 0.00052 0.00000 0.00396 0.00397 1.76206 A27 1.61510 -0.00085 0.00000 -0.00895 -0.00893 1.60616 A28 2.08758 -0.00013 0.00000 -0.00018 -0.00019 2.08739 A29 2.07020 0.00021 0.00000 0.00107 0.00108 2.07128 A30 1.99940 0.00006 0.00000 -0.00025 -0.00024 1.99916 D1 -1.13593 0.00076 0.00000 0.01104 0.01105 -1.12489 D2 1.61347 0.00057 0.00000 0.01158 0.01158 1.62505 D3 -3.07011 0.00014 0.00000 0.00392 0.00393 -3.06618 D4 -0.32071 -0.00005 0.00000 0.00446 0.00446 -0.31624 D5 0.61760 -0.00014 0.00000 0.00272 0.00272 0.62032 D6 -2.91618 -0.00034 0.00000 0.00326 0.00325 -2.91293 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16765 -0.00009 0.00000 -0.00272 -0.00274 -2.17039 D9 2.09824 -0.00003 0.00000 -0.00095 -0.00096 2.09728 D10 2.16765 0.00009 0.00000 0.00272 0.00274 2.17039 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01730 0.00006 0.00000 0.00177 0.00178 -2.01552 D13 -2.09824 0.00003 0.00000 0.00095 0.00096 -2.09728 D14 2.01730 -0.00006 0.00000 -0.00177 -0.00178 2.01552 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13664 -0.00086 0.00000 -0.01044 -0.01045 1.12619 D17 -0.60188 -0.00050 0.00000 -0.01966 -0.01966 -0.62154 D18 3.08175 -0.00046 0.00000 -0.00782 -0.00784 3.07392 D19 -1.61218 -0.00070 0.00000 -0.01149 -0.01150 -1.62368 D20 2.93249 -0.00035 0.00000 -0.02071 -0.02070 2.91178 D21 0.33293 -0.00030 0.00000 -0.00887 -0.00888 0.32405 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17426 -0.00001 0.00000 -0.00225 -0.00225 2.17201 D24 -2.09280 -0.00002 0.00000 -0.00345 -0.00346 -2.09626 D25 2.09280 0.00002 0.00000 0.00345 0.00346 2.09626 D26 -2.01612 0.00001 0.00000 0.00120 0.00120 -2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17426 0.00001 0.00000 0.00225 0.00225 -2.17201 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01612 -0.00001 0.00000 -0.00120 -0.00120 2.01492 D31 -1.13664 0.00086 0.00000 0.01044 0.01045 -1.12619 D32 1.61218 0.00070 0.00000 0.01149 0.01150 1.62368 D33 -3.08175 0.00046 0.00000 0.00782 0.00784 -3.07392 D34 -0.33293 0.00030 0.00000 0.00887 0.00888 -0.32405 D35 0.60188 0.00050 0.00000 0.01966 0.01966 0.62154 D36 -2.93249 0.00035 0.00000 0.02071 0.02070 -2.91178 D37 1.13593 -0.00076 0.00000 -0.01104 -0.01105 1.12489 D38 3.07011 -0.00014 0.00000 -0.00392 -0.00393 3.06618 D39 -0.61760 0.00014 0.00000 -0.00272 -0.00272 -0.62032 D40 -1.61347 -0.00057 0.00000 -0.01158 -0.01158 -1.62505 D41 0.32071 0.00005 0.00000 -0.00446 -0.00446 0.31624 D42 2.91618 0.00034 0.00000 -0.00326 -0.00325 2.91293 Item Value Threshold Converged? Maximum Force 0.002199 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.029986 0.001800 NO RMS Displacement 0.007476 0.001200 NO Predicted change in Energy=-6.143911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657301 -2.714809 -0.048007 2 6 0 -1.406932 -1.555115 0.028614 3 6 0 -0.867838 -0.386089 0.535822 4 6 0 0.658162 0.100148 -0.840339 5 6 0 0.593462 -0.917719 -1.775360 6 6 0 0.873893 -2.226917 -1.428852 7 1 0 -1.077778 -3.588842 -0.509751 8 1 0 0.056166 -2.919907 0.728980 9 1 0 -2.256811 -1.467992 -0.626635 10 1 0 -0.167980 -0.453141 1.348736 11 1 0 -1.452745 0.514898 0.525597 12 1 0 0.374698 1.097186 -1.122408 13 1 0 1.415050 0.051268 -0.078855 14 1 0 -0.014918 -0.753646 -2.648393 15 1 0 0.748561 -3.006906 -2.156760 16 1 0 1.642279 -2.414515 -0.701391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383007 0.000000 3 C 2.410004 1.383656 0.000000 4 C 3.206590 2.785604 2.111616 0.000000 5 C 2.788851 2.768063 2.785604 1.383656 0.000000 6 C 2.118803 2.788851 3.206590 2.410004 1.383007 7 H 1.074217 2.129372 3.375637 4.090407 3.395542 8 H 1.074620 2.119865 2.703946 3.456284 3.251025 9 H 2.108980 1.076677 2.109754 3.316896 3.121926 10 H 2.702863 2.119451 1.074768 2.404306 3.248938 11 H 3.375317 2.129330 1.074243 2.548279 3.396139 12 H 4.092758 3.396139 2.548279 1.074243 2.129330 13 H 3.456410 3.248938 2.404306 1.074768 2.119451 14 H 3.319763 3.121926 3.316896 2.109754 1.076677 15 H 2.551197 3.395542 4.090407 3.375637 2.129372 16 H 2.409389 3.251025 3.456284 2.703946 2.119865 6 7 8 9 10 6 C 0.000000 7 H 2.551197 0.000000 8 H 2.409389 1.807694 0.000000 9 H 3.319763 2.429359 3.048870 0.000000 10 H 3.456410 3.756904 2.553287 3.048807 0.000000 11 H 4.092758 4.248909 3.757135 2.430229 1.807008 12 H 3.375317 4.944077 4.434652 3.708203 2.967248 13 H 2.702863 4.432862 3.365568 4.011331 2.190531 14 H 2.108980 3.706993 4.013028 3.102238 4.011331 15 H 1.074217 2.527212 2.968918 3.706993 4.432862 16 H 1.074620 2.968918 2.194798 4.013028 3.365568 11 12 13 14 15 11 H 0.000000 12 H 2.528740 0.000000 13 H 2.967248 1.807008 0.000000 14 H 3.708203 2.430229 3.048807 0.000000 15 H 4.944077 4.248909 3.756904 2.429359 0.000000 16 H 4.434652 3.757135 2.553287 3.048870 1.807694 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373381 1.159619 1.059402 2 6 0 0.373381 -0.184749 1.384031 3 6 0 -0.694756 -1.000749 1.055808 4 6 0 -0.694756 -1.000749 -1.055808 5 6 0 0.373381 -0.184749 -1.384031 6 6 0 0.373381 1.159619 -1.059402 7 1 0 1.244046 1.754753 1.263606 8 1 0 -0.555135 1.699270 1.097399 9 1 0 1.326866 -0.656111 1.551119 10 1 0 -1.686933 -0.589464 1.095266 11 1 0 -0.640875 -2.053174 1.264370 12 1 0 -0.640875 -2.053174 -1.264370 13 1 0 -1.686933 -0.589464 -1.095266 14 1 0 1.326866 -0.656111 -1.551119 15 1 0 1.244046 1.754753 -1.263606 16 1 0 -0.555135 1.699270 -1.097399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389018 3.8090057 2.4035881 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.3852569930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973820 0.000000 0.000000 0.227322 Ang= 26.28 deg. Initial guess 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602692746 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002711608 0.000214286 0.001316390 2 6 0.001217014 -0.001122574 0.000393463 3 6 -0.001209351 -0.000063610 0.000776176 4 6 0.000806102 0.000578584 -0.001041377 5 6 0.000690069 -0.001290477 0.000868667 6 6 0.001289317 0.001489122 -0.002291680 7 1 -0.000125410 0.000105552 0.000103165 8 1 0.000199455 0.000156604 -0.000320527 9 1 0.000068547 -0.000063585 0.000385929 10 1 -0.000038986 0.000015987 -0.000176284 11 1 -0.000051686 -0.000087689 -0.000086692 12 1 -0.000050174 -0.000087208 -0.000088055 13 1 -0.000169635 -0.000025642 -0.000058463 14 1 0.000381633 0.000036176 0.000103584 15 1 0.000067627 0.000167061 -0.000070917 16 1 -0.000362914 -0.000022587 0.000186622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711608 RMS 0.000777542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299526 RMS 0.000408658 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23339 0.00587 0.01392 0.01651 0.01999 Eigenvalues --- 0.02658 0.04134 0.04500 0.05295 0.06099 Eigenvalues --- 0.06223 0.06448 0.06607 0.06646 0.07197 Eigenvalues --- 0.07866 0.08198 0.08272 0.08326 0.08654 Eigenvalues --- 0.09779 0.09974 0.14864 0.14866 0.15994 Eigenvalues --- 0.16154 0.19255 0.30427 0.34421 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34469 0.34598 0.38211 0.38469 0.40674 Eigenvalues --- 0.41580 0.493201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.58177 -0.57380 -0.17053 -0.17053 0.16930 R10 D18 D33 D4 D41 1 0.16930 0.13401 -0.13401 0.13072 -0.13072 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 -0.17053 0.00114 -0.23339 2 R2 -0.58394 0.58177 0.00000 0.00587 3 R3 0.00404 0.00479 0.00000 0.01392 4 R4 0.00295 0.00422 -0.00053 0.01651 5 R5 -0.05327 0.16930 0.00000 0.01999 6 R6 -0.00005 -0.02282 -0.00007 0.02658 7 R7 0.58176 -0.57380 0.00000 0.04134 8 R8 -0.00307 0.00300 -0.00061 0.04500 9 R9 -0.00416 0.00641 0.00000 0.05295 10 R10 -0.05327 0.16930 0.00020 0.06099 11 R11 -0.00416 0.00641 0.00000 0.06223 12 R12 -0.00307 0.00300 0.00000 0.06448 13 R13 0.05306 -0.17053 0.00023 0.06607 14 R14 -0.00005 -0.02282 0.00000 0.06646 15 R15 0.00404 0.00479 -0.00005 0.07197 16 R16 0.00295 0.00422 0.00000 0.07866 17 A1 0.11045 -0.10876 -0.00007 0.08198 18 A2 -0.04495 0.03522 0.00000 0.08272 19 A3 -0.01566 0.02720 0.00024 0.08326 20 A4 0.04290 -0.00537 0.00000 0.08654 21 A5 0.00020 -0.02672 0.00051 0.09779 22 A6 -0.02158 0.01273 -0.00007 0.09974 23 A7 -0.00015 0.04971 0.00006 0.14864 24 A8 -0.00675 -0.02917 0.00000 0.14866 25 A9 0.00668 -0.01574 0.00000 0.15994 26 A10 -0.10911 0.08712 -0.00093 0.16154 27 A11 0.01616 -0.02148 0.00000 0.19255 28 A12 0.04553 -0.03575 0.00139 0.30427 29 A13 -0.00159 0.00515 -0.00012 0.34421 30 A14 -0.04311 0.03629 0.00000 0.34436 31 A15 0.02191 -0.01249 0.00000 0.34436 32 A16 -0.10911 0.08712 -0.00007 0.34439 33 A17 -0.04311 0.03629 0.00000 0.34441 34 A18 -0.00159 0.00515 0.00000 0.34441 35 A19 0.04553 -0.03575 -0.00014 0.34448 36 A20 0.01616 -0.02148 -0.00019 0.34469 37 A21 0.02191 -0.01249 0.00000 0.34598 38 A22 -0.00015 0.04971 -0.00102 0.38211 39 A23 0.00668 -0.01574 0.00000 0.38469 40 A24 -0.00675 -0.02917 0.00000 0.40674 41 A25 0.11045 -0.10876 -0.00091 0.41580 42 A26 0.04290 -0.00537 -0.00275 0.49320 43 A27 0.00020 -0.02672 0.000001000.00000 44 A28 -0.04495 0.03522 0.000001000.00000 45 A29 -0.01566 0.02720 0.000001000.00000 46 A30 -0.02158 0.01273 0.000001000.00000 47 D1 -0.05453 0.05499 0.000001000.00000 48 D2 -0.05373 0.06444 0.000001000.00000 49 D3 -0.16409 0.12126 0.000001000.00000 50 D4 -0.16329 0.13072 0.000001000.00000 51 D5 0.00640 -0.03254 0.000001000.00000 52 D6 0.00720 -0.02309 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01275 0.00687 0.000001000.00000 55 D9 0.00372 0.00068 0.000001000.00000 56 D10 0.01275 -0.00687 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01648 -0.00619 0.000001000.00000 59 D13 -0.00372 -0.00068 0.000001000.00000 60 D14 -0.01648 0.00619 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05719 0.04461 0.000001000.00000 63 D17 0.00424 -0.00609 0.000001000.00000 64 D18 -0.16588 0.13401 0.000001000.00000 65 D19 -0.05510 0.03804 0.000001000.00000 66 D20 0.00633 -0.01267 0.000001000.00000 67 D21 -0.16379 0.12744 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01268 0.01159 0.000001000.00000 70 D24 0.00367 0.00486 0.000001000.00000 71 D25 -0.00367 -0.00486 0.000001000.00000 72 D26 -0.01634 0.00673 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01268 -0.01159 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01634 -0.00673 0.000001000.00000 77 D31 0.05719 -0.04461 0.000001000.00000 78 D32 0.05510 -0.03804 0.000001000.00000 79 D33 0.16588 -0.13401 0.000001000.00000 80 D34 0.16379 -0.12744 0.000001000.00000 81 D35 -0.00424 0.00609 0.000001000.00000 82 D36 -0.00633 0.01267 0.000001000.00000 83 D37 0.05453 -0.05499 0.000001000.00000 84 D38 0.16409 -0.12126 0.000001000.00000 85 D39 -0.00640 0.03254 0.000001000.00000 86 D40 0.05373 -0.06444 0.000001000.00000 87 D41 0.16329 -0.13072 0.000001000.00000 88 D42 -0.00720 0.02309 0.000001000.00000 RFO step: Lambda0=5.569205141D-06 Lambda=-6.24714135D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00441726 RMS(Int)= 0.00000952 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 ClnCor: largest displacement from symmetrization is 2.36D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61164 R2 4.00396 0.00230 0.00000 0.00833 0.00833 4.01228 R3 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R4 2.03074 -0.00013 0.00000 -0.00052 -0.00052 2.03021 R5 2.61473 -0.00011 0.00000 -0.00020 -0.00020 2.61453 R6 2.03463 -0.00029 0.00000 0.00080 0.00080 2.03543 R7 3.99038 0.00137 0.00000 0.00971 0.00971 4.00009 R8 2.03102 -0.00016 0.00000 -0.00044 -0.00044 2.03057 R9 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R10 2.61473 -0.00011 0.00000 -0.00020 -0.00020 2.61453 R11 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R12 2.03102 -0.00016 0.00000 -0.00044 -0.00044 2.03057 R13 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61164 R14 2.03463 -0.00029 0.00000 0.00080 0.00080 2.03543 R15 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R16 2.03074 -0.00013 0.00000 -0.00052 -0.00052 2.03021 A1 1.80773 -0.00002 0.00000 0.00145 0.00144 1.80918 A2 2.08739 -0.00010 0.00000 -0.00042 -0.00043 2.08696 A3 2.07128 0.00010 0.00000 0.00023 0.00023 2.07151 A4 1.76206 0.00034 0.00000 0.00272 0.00272 1.76478 A5 1.60616 -0.00045 0.00000 -0.00405 -0.00405 1.60211 A6 1.99916 0.00007 0.00000 0.00002 0.00003 1.99918 A7 2.11482 0.00068 0.00000 -0.00019 -0.00019 2.11463 A8 2.05103 -0.00033 0.00000 0.00145 0.00144 2.05248 A9 2.05135 -0.00034 0.00000 0.00016 0.00016 2.05150 A10 1.81029 0.00005 0.00000 0.00102 0.00102 1.81131 A11 2.06947 0.00004 0.00000 0.00229 0.00229 2.07175 A12 2.08632 -0.00009 0.00000 -0.00227 -0.00228 2.08404 A13 1.60752 -0.00028 0.00000 0.00308 0.00307 1.61059 A14 1.76619 0.00021 0.00000 -0.00377 -0.00377 1.76241 A15 1.99772 0.00006 0.00000 -0.00001 0.00000 1.99772 A16 1.81029 0.00005 0.00000 0.00102 0.00102 1.81131 A17 1.76619 0.00021 0.00000 -0.00377 -0.00377 1.76241 A18 1.60752 -0.00028 0.00000 0.00308 0.00307 1.61059 A19 2.08632 -0.00009 0.00000 -0.00227 -0.00228 2.08404 A20 2.06947 0.00004 0.00000 0.00229 0.00229 2.07175 A21 1.99772 0.00006 0.00000 -0.00001 0.00000 1.99772 A22 2.11482 0.00068 0.00000 -0.00019 -0.00019 2.11463 A23 2.05135 -0.00034 0.00000 0.00016 0.00016 2.05150 A24 2.05103 -0.00033 0.00000 0.00145 0.00144 2.05248 A25 1.80773 -0.00002 0.00000 0.00145 0.00144 1.80918 A26 1.76206 0.00034 0.00000 0.00272 0.00272 1.76478 A27 1.60616 -0.00045 0.00000 -0.00405 -0.00405 1.60211 A28 2.08739 -0.00010 0.00000 -0.00042 -0.00043 2.08696 A29 2.07128 0.00010 0.00000 0.00023 0.00023 2.07151 A30 1.99916 0.00007 0.00000 0.00002 0.00003 1.99918 D1 -1.12489 0.00042 0.00000 0.00235 0.00235 -1.12254 D2 1.62505 0.00035 0.00000 0.00642 0.00642 1.63147 D3 -3.06618 0.00006 0.00000 -0.00185 -0.00185 -3.06803 D4 -0.31624 0.00000 0.00000 0.00222 0.00222 -0.31402 D5 0.62032 -0.00010 0.00000 -0.00153 -0.00153 0.61879 D6 -2.91293 -0.00016 0.00000 0.00254 0.00254 -2.91039 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17039 -0.00002 0.00000 -0.00127 -0.00127 -2.17166 D9 2.09728 -0.00003 0.00000 -0.00071 -0.00071 2.09656 D10 2.17039 0.00002 0.00000 0.00127 0.00127 2.17166 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01552 -0.00001 0.00000 0.00056 0.00056 -2.01496 D13 -2.09728 0.00003 0.00000 0.00071 0.00071 -2.09656 D14 2.01552 0.00001 0.00000 -0.00056 -0.00056 2.01496 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.12619 -0.00039 0.00000 -0.00257 -0.00257 1.12362 D17 -0.62154 -0.00009 0.00000 -0.00763 -0.00763 -0.62917 D18 3.07392 -0.00014 0.00000 -0.00766 -0.00766 3.06626 D19 -1.62368 -0.00032 0.00000 -0.00692 -0.00691 -1.63059 D20 2.91178 -0.00003 0.00000 -0.01198 -0.01198 2.89980 D21 0.32405 -0.00007 0.00000 -0.01201 -0.01201 0.31204 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17201 0.00001 0.00000 -0.00373 -0.00373 2.16828 D24 -2.09626 0.00003 0.00000 -0.00352 -0.00352 -2.09978 D25 2.09626 -0.00003 0.00000 0.00352 0.00352 2.09978 D26 -2.01492 -0.00002 0.00000 -0.00021 -0.00021 -2.01513 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17201 -0.00001 0.00000 0.00373 0.00373 -2.16828 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00021 0.00021 2.01513 D31 -1.12619 0.00039 0.00000 0.00257 0.00257 -1.12362 D32 1.62368 0.00032 0.00000 0.00692 0.00691 1.63059 D33 -3.07392 0.00014 0.00000 0.00766 0.00766 -3.06626 D34 -0.32405 0.00007 0.00000 0.01201 0.01201 -0.31204 D35 0.62154 0.00009 0.00000 0.00763 0.00763 0.62917 D36 -2.91178 0.00003 0.00000 0.01198 0.01198 -2.89980 D37 1.12489 -0.00042 0.00000 -0.00235 -0.00235 1.12254 D38 3.06618 -0.00006 0.00000 0.00185 0.00185 3.06803 D39 -0.62032 0.00010 0.00000 0.00153 0.00153 -0.61879 D40 -1.62505 -0.00035 0.00000 -0.00642 -0.00642 -1.63147 D41 0.31624 0.00000 0.00000 -0.00222 -0.00222 0.31402 D42 2.91293 0.00016 0.00000 -0.00254 -0.00254 2.91039 Item Value Threshold Converged? Maximum Force 0.002300 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.017108 0.001800 NO RMS Displacement 0.004417 0.001200 NO Predicted change in Energy=-2.849105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659566 -2.715144 -0.047257 2 6 0 -1.408920 -1.556617 0.031881 3 6 0 -0.868733 -0.387821 0.538161 4 6 0 0.660981 0.099599 -0.841349 5 6 0 0.597128 -0.917419 -1.777191 6 6 0 0.874813 -2.226237 -1.430973 7 1 0 -1.081875 -3.589252 -0.506719 8 1 0 0.056984 -2.919763 0.726630 9 1 0 -2.263502 -1.469736 -0.617956 10 1 0 -0.171970 -0.452203 1.353635 11 1 0 -1.453067 0.513348 0.522503 12 1 0 0.372314 1.094979 -1.123641 13 1 0 1.419530 0.054905 -0.081594 14 1 0 -0.005865 -0.750373 -2.653913 15 1 0 0.751736 -3.004999 -2.160286 16 1 0 1.639980 -2.415364 -0.700930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382020 0.000000 3 C 2.408920 1.383548 0.000000 4 C 3.208926 2.791071 2.116755 0.000000 5 C 2.793523 2.775887 2.791071 1.383548 0.000000 6 C 2.123209 2.793523 3.208926 2.408920 1.382020 7 H 1.074019 2.128064 3.374368 4.093550 3.401741 8 H 1.074343 2.118896 2.702443 3.455418 3.251193 9 H 2.109348 1.077101 2.110101 3.326457 3.135615 10 H 2.705762 2.120568 1.074533 2.411690 3.257301 11 H 3.373045 2.127772 1.074150 2.549604 3.396908 12 H 4.091505 3.396908 2.549604 1.074150 2.127772 13 H 3.463667 3.257301 2.411690 1.074533 2.120568 14 H 3.329010 3.135615 3.326457 2.110101 1.077101 15 H 2.557476 3.401741 4.093550 3.374368 2.128064 16 H 2.409371 3.251193 3.455418 2.702443 2.118896 6 7 8 9 10 6 C 0.000000 7 H 2.557476 0.000000 8 H 2.409371 1.807309 0.000000 9 H 3.329010 2.429190 3.048794 0.000000 10 H 3.463667 3.758979 2.556249 3.049106 0.000000 11 H 4.091505 4.245988 3.756085 2.426948 1.806731 12 H 3.373045 4.943408 4.431827 3.712277 2.971012 13 H 2.705762 4.440455 3.370223 4.022056 2.202252 14 H 2.109348 3.718531 4.017247 3.124024 4.022056 15 H 1.074019 2.537275 2.970560 3.718531 4.440455 16 H 1.074343 2.970560 2.190484 4.017247 3.370223 11 12 13 14 15 11 H 0.000000 12 H 2.525886 0.000000 13 H 2.971012 1.806731 0.000000 14 H 3.712277 2.426948 3.049106 0.000000 15 H 4.943408 4.245988 3.758979 2.429190 0.000000 16 H 4.431827 3.756085 2.556249 3.048794 1.807309 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372927 1.159178 1.061605 2 6 0 0.372927 -0.183761 1.387943 3 6 0 -0.694049 -1.000555 1.058377 4 6 0 -0.694049 -1.000555 -1.058377 5 6 0 0.372927 -0.183761 -1.387943 6 6 0 0.372927 1.159178 -1.061605 7 1 0 1.242213 1.754992 1.268638 8 1 0 -0.555860 1.698101 1.095242 9 1 0 1.325716 -0.654971 1.562012 10 1 0 -1.687738 -0.593891 1.101126 11 1 0 -0.635158 -2.053401 1.262943 12 1 0 -0.635158 -2.053401 -1.262943 13 1 0 -1.687738 -0.593891 -1.101126 14 1 0 1.325716 -0.654971 -1.562012 15 1 0 1.242213 1.754992 -1.268638 16 1 0 -0.555860 1.698101 -1.095242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430700 3.7925335 2.3975051 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.2477110425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000441 Ang= -0.05 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602723227 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002607213 -0.000482599 0.001355282 2 6 0.001159234 -0.000601265 -0.000183856 3 6 -0.001141520 0.000693363 0.000237119 4 6 0.000043391 0.001070917 -0.000831444 5 6 -0.000024660 -0.000978496 0.000883790 6 6 0.001553239 0.000843068 -0.002396650 7 1 -0.000015740 -0.000059894 -0.000093690 8 1 0.000330276 0.000129656 -0.000205228 9 1 0.000534078 -0.000084839 0.000326029 10 1 0.000429512 -0.000061563 -0.000378925 11 1 -0.000127368 0.000008708 0.000240739 12 1 0.000229532 0.000122429 -0.000081116 13 1 -0.000355550 -0.000311711 0.000329051 14 1 0.000311568 -0.000155738 0.000526690 15 1 -0.000067616 -0.000076424 -0.000046908 16 1 -0.000251163 -0.000055611 0.000319118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607213 RMS 0.000748106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689480 RMS 0.000356242 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23436 0.00585 0.01304 0.01390 0.01996 Eigenvalues --- 0.02833 0.04035 0.04136 0.05295 0.06221 Eigenvalues --- 0.06257 0.06446 0.06635 0.06648 0.07371 Eigenvalues --- 0.07867 0.08210 0.08277 0.08318 0.08658 Eigenvalues --- 0.09752 0.10035 0.14885 0.14887 0.16008 Eigenvalues --- 0.16330 0.19256 0.29402 0.34422 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34598 0.37812 0.38490 0.40682 Eigenvalues --- 0.41506 0.475351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.60725 -0.54865 -0.17439 -0.17439 0.17107 R10 D4 D41 D3 D38 1 0.17107 0.14375 -0.14375 0.11656 -0.11656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 -0.17439 0.00161 -0.23436 2 R2 -0.58342 0.60725 0.00000 0.00585 3 R3 0.00407 0.00426 -0.00032 0.01304 4 R4 0.00298 0.00312 0.00000 0.01390 5 R5 -0.05321 0.17107 0.00000 0.01996 6 R6 -0.00002 -0.02157 0.00046 0.02833 7 R7 0.58234 -0.54865 -0.00018 0.04035 8 R8 -0.00304 0.00293 0.00000 0.04136 9 R9 -0.00413 0.00667 0.00000 0.05295 10 R10 -0.05321 0.17107 0.00000 0.06221 11 R11 -0.00413 0.00667 -0.00011 0.06257 12 R12 -0.00304 0.00293 0.00000 0.06446 13 R13 0.05310 -0.17439 0.00005 0.06635 14 R14 -0.00002 -0.02157 0.00000 0.06648 15 R15 0.00407 0.00426 0.00021 0.07371 16 R16 0.00298 0.00312 0.00000 0.07867 17 A1 0.11016 -0.10415 0.00005 0.08210 18 A2 -0.04523 0.03525 0.00000 0.08277 19 A3 -0.01549 0.02893 -0.00034 0.08318 20 A4 0.04291 0.00553 0.00000 0.08658 21 A5 0.00050 -0.04710 0.00004 0.09752 22 A6 -0.02152 0.01302 -0.00018 0.10035 23 A7 -0.00003 0.05507 0.00000 0.14885 24 A8 -0.00675 -0.02546 -0.00003 0.14887 25 A9 0.00668 -0.01849 0.00000 0.16008 26 A10 -0.10952 0.09125 -0.00023 0.16330 27 A11 0.01642 -0.01218 0.00000 0.19256 28 A12 0.04525 -0.04592 0.00165 0.29402 29 A13 -0.00100 0.02086 0.00006 0.34422 30 A14 -0.04332 0.02275 0.00000 0.34436 31 A15 0.02194 -0.01419 0.00000 0.34436 32 A16 -0.10952 0.09125 0.00000 0.34439 33 A17 -0.04332 0.02275 0.00000 0.34441 34 A18 -0.00100 0.02086 0.00000 0.34441 35 A19 0.04525 -0.04592 -0.00001 0.34448 36 A20 0.01642 -0.01218 0.00011 0.34477 37 A21 0.02194 -0.01419 0.00000 0.34598 38 A22 -0.00003 0.05507 -0.00176 0.37812 39 A23 0.00668 -0.01849 0.00000 0.38490 40 A24 -0.00675 -0.02546 0.00000 0.40682 41 A25 0.11016 -0.10415 0.00003 0.41506 42 A26 0.04291 0.00553 -0.00147 0.47535 43 A27 0.00050 -0.04710 0.000001000.00000 44 A28 -0.04523 0.03525 0.000001000.00000 45 A29 -0.01549 0.02893 0.000001000.00000 46 A30 -0.02152 0.01302 0.000001000.00000 47 D1 -0.05517 0.06708 0.000001000.00000 48 D2 -0.05404 0.09427 0.000001000.00000 49 D3 -0.16451 0.11656 0.000001000.00000 50 D4 -0.16338 0.14375 0.000001000.00000 51 D5 0.00593 -0.04130 0.000001000.00000 52 D6 0.00705 -0.01411 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01299 0.00079 0.000001000.00000 55 D9 0.00349 -0.00234 0.000001000.00000 56 D10 0.01299 -0.00079 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01648 -0.00313 0.000001000.00000 59 D13 -0.00349 0.00234 0.000001000.00000 60 D14 -0.01648 0.00313 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05651 0.03218 0.000001000.00000 63 D17 0.00485 -0.04336 0.000001000.00000 64 D18 -0.16533 0.10226 0.000001000.00000 65 D19 -0.05477 0.00650 0.000001000.00000 66 D20 0.00659 -0.06904 0.000001000.00000 67 D21 -0.16360 0.07658 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01254 -0.00435 0.000001000.00000 70 D24 0.00386 -0.01096 0.000001000.00000 71 D25 -0.00386 0.01096 0.000001000.00000 72 D26 -0.01640 0.00660 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01254 0.00435 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01640 -0.00660 0.000001000.00000 77 D31 0.05651 -0.03218 0.000001000.00000 78 D32 0.05477 -0.00650 0.000001000.00000 79 D33 0.16533 -0.10226 0.000001000.00000 80 D34 0.16360 -0.07658 0.000001000.00000 81 D35 -0.00485 0.04336 0.000001000.00000 82 D36 -0.00659 0.06904 0.000001000.00000 83 D37 0.05517 -0.06708 0.000001000.00000 84 D38 0.16451 -0.11656 0.000001000.00000 85 D39 -0.00593 0.04130 0.000001000.00000 86 D40 0.05404 -0.09427 0.000001000.00000 87 D41 0.16338 -0.14375 0.000001000.00000 88 D42 -0.00705 0.01411 0.000001000.00000 RFO step: Lambda0=1.099866191D-05 Lambda=-4.09751451D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00214351 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000562 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61164 -0.00056 0.00000 0.00079 0.00079 2.61243 R2 4.01228 0.00169 0.00000 0.00219 0.00219 4.01448 R3 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 R4 2.03021 0.00005 0.00000 0.00005 0.00005 2.03027 R5 2.61453 0.00032 0.00000 -0.00090 -0.00090 2.61363 R6 2.03543 -0.00063 0.00000 -0.00084 -0.00084 2.03459 R7 4.00009 0.00030 0.00000 0.01268 0.01268 4.01277 R8 2.03057 -0.00001 0.00000 -0.00009 -0.00009 2.03048 R9 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R10 2.61453 0.00032 0.00000 -0.00090 -0.00090 2.61363 R11 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R12 2.03057 -0.00001 0.00000 -0.00009 -0.00009 2.03048 R13 2.61164 -0.00056 0.00000 0.00079 0.00079 2.61243 R14 2.03543 -0.00063 0.00000 -0.00084 -0.00084 2.03459 R15 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 R16 2.03021 0.00005 0.00000 0.00005 0.00005 2.03027 A1 1.80918 -0.00031 0.00000 -0.00177 -0.00177 1.80741 A2 2.08696 0.00006 0.00000 0.00127 0.00127 2.08823 A3 2.07151 0.00010 0.00000 0.00035 0.00034 2.07185 A4 1.76478 0.00026 0.00000 0.00064 0.00064 1.76542 A5 1.60211 -0.00030 0.00000 -0.00311 -0.00311 1.59900 A6 1.99918 0.00003 0.00000 0.00054 0.00054 1.99972 A7 2.11463 0.00120 0.00000 0.00424 0.00423 2.11886 A8 2.05248 -0.00057 0.00000 -0.00023 -0.00025 2.05223 A9 2.05150 -0.00057 0.00000 -0.00099 -0.00101 2.05050 A10 1.81131 -0.00012 0.00000 -0.00368 -0.00367 1.80764 A11 2.07175 0.00001 0.00000 0.00178 0.00177 2.07352 A12 2.08404 0.00005 0.00000 0.00133 0.00131 2.08535 A13 1.61059 -0.00038 0.00000 -0.00165 -0.00165 1.60894 A14 1.76241 0.00029 0.00000 -0.00273 -0.00274 1.75967 A15 1.99772 0.00005 0.00000 0.00125 0.00124 1.99896 A16 1.81131 -0.00012 0.00000 -0.00368 -0.00367 1.80764 A17 1.76241 0.00029 0.00000 -0.00273 -0.00274 1.75967 A18 1.61059 -0.00038 0.00000 -0.00165 -0.00165 1.60894 A19 2.08404 0.00005 0.00000 0.00133 0.00131 2.08535 A20 2.07175 0.00001 0.00000 0.00178 0.00177 2.07352 A21 1.99772 0.00005 0.00000 0.00125 0.00124 1.99896 A22 2.11463 0.00120 0.00000 0.00424 0.00423 2.11886 A23 2.05150 -0.00057 0.00000 -0.00099 -0.00101 2.05050 A24 2.05248 -0.00057 0.00000 -0.00023 -0.00025 2.05223 A25 1.80918 -0.00031 0.00000 -0.00177 -0.00177 1.80741 A26 1.76478 0.00026 0.00000 0.00064 0.00064 1.76542 A27 1.60211 -0.00030 0.00000 -0.00311 -0.00311 1.59900 A28 2.08696 0.00006 0.00000 0.00127 0.00127 2.08823 A29 2.07151 0.00010 0.00000 0.00035 0.00034 2.07185 A30 1.99918 0.00003 0.00000 0.00054 0.00054 1.99972 D1 -1.12254 0.00027 0.00000 -0.00379 -0.00379 -1.12633 D2 1.63147 0.00031 0.00000 0.00462 0.00462 1.63609 D3 -3.06803 0.00014 0.00000 -0.00396 -0.00396 -3.07199 D4 -0.31402 0.00018 0.00000 0.00445 0.00445 -0.30957 D5 0.61879 -0.00024 0.00000 -0.00843 -0.00843 0.61036 D6 -2.91039 -0.00020 0.00000 -0.00002 -0.00002 -2.91041 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17166 -0.00005 0.00000 -0.00097 -0.00097 -2.17263 D9 2.09656 -0.00004 0.00000 -0.00088 -0.00088 2.09568 D10 2.17166 0.00005 0.00000 0.00097 0.00097 2.17263 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01496 0.00001 0.00000 0.00008 0.00009 -2.01488 D13 -2.09656 0.00004 0.00000 0.00088 0.00088 -2.09568 D14 2.01496 -0.00001 0.00000 -0.00008 -0.00009 2.01488 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.12362 -0.00018 0.00000 0.00282 0.00282 1.12644 D17 -0.62917 0.00034 0.00000 0.00638 0.00638 -0.62279 D18 3.06626 0.00012 0.00000 -0.00253 -0.00253 3.06373 D19 -1.63059 -0.00021 0.00000 -0.00575 -0.00574 -1.63634 D20 2.89980 0.00031 0.00000 -0.00219 -0.00218 2.89762 D21 0.31204 0.00009 0.00000 -0.01109 -0.01109 0.30095 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16828 0.00013 0.00000 -0.00118 -0.00118 2.16710 D24 -2.09978 0.00013 0.00000 -0.00066 -0.00066 -2.10043 D25 2.09978 -0.00013 0.00000 0.00066 0.00066 2.10043 D26 -2.01513 0.00000 0.00000 -0.00053 -0.00052 -2.01565 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16828 -0.00013 0.00000 0.00118 0.00118 -2.16710 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01513 0.00000 0.00000 0.00053 0.00052 2.01565 D31 -1.12362 0.00018 0.00000 -0.00282 -0.00282 -1.12644 D32 1.63059 0.00021 0.00000 0.00575 0.00574 1.63634 D33 -3.06626 -0.00012 0.00000 0.00253 0.00253 -3.06373 D34 -0.31204 -0.00009 0.00000 0.01109 0.01109 -0.30095 D35 0.62917 -0.00034 0.00000 -0.00638 -0.00638 0.62279 D36 -2.89980 -0.00031 0.00000 0.00219 0.00218 -2.89762 D37 1.12254 -0.00027 0.00000 0.00379 0.00379 1.12633 D38 3.06803 -0.00014 0.00000 0.00396 0.00396 3.07199 D39 -0.61879 0.00024 0.00000 0.00843 0.00843 -0.61036 D40 -1.63147 -0.00031 0.00000 -0.00462 -0.00462 -1.63609 D41 0.31402 -0.00018 0.00000 -0.00445 -0.00445 0.30957 D42 2.91039 0.00020 0.00000 0.00002 0.00002 2.91041 Item Value Threshold Converged? Maximum Force 0.001689 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.005475 0.001800 NO RMS Displacement 0.002145 0.001200 NO Predicted change in Energy=-1.501891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660114 -2.716841 -0.047574 2 6 0 -1.407107 -1.556279 0.031415 3 6 0 -0.871049 -0.387515 0.540849 4 6 0 0.663514 0.101451 -0.843035 5 6 0 0.596496 -0.917860 -1.775452 6 6 0 0.875103 -2.227666 -1.432047 7 1 0 -1.083216 -3.590800 -0.506799 8 1 0 0.058964 -2.921262 0.724056 9 1 0 -2.263469 -1.469595 -0.615362 10 1 0 -0.173197 -0.450035 1.355471 11 1 0 -1.454677 0.514114 0.521723 12 1 0 0.371396 1.095965 -1.125046 13 1 0 1.420593 0.057803 -0.081823 14 1 0 -0.003469 -0.749479 -2.653450 15 1 0 0.752236 -3.005960 -2.162025 16 1 0 1.637967 -2.418136 -0.699903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382440 0.000000 3 C 2.411740 1.383072 0.000000 4 C 3.213646 2.792885 2.123466 0.000000 5 C 2.793020 2.772502 2.792885 1.383072 0.000000 6 C 2.124370 2.793020 3.213646 2.411740 1.382440 7 H 1.074107 2.129285 3.376923 4.098394 3.402281 8 H 1.074372 2.119503 2.705247 3.458041 3.248092 9 H 2.109206 1.076657 2.108685 3.329753 3.135223 10 H 2.709987 2.121187 1.074484 2.416123 3.257909 11 H 3.375574 2.128190 1.074208 2.553348 3.396303 12 H 4.094197 3.396303 2.553348 1.074208 2.128190 13 H 3.468308 3.257909 2.416123 1.074484 2.121187 14 H 3.330508 3.135223 3.329753 2.108685 1.076657 15 H 2.559146 3.402281 4.098394 3.376923 2.129285 16 H 2.407475 3.248092 3.458041 2.705247 2.119503 6 7 8 9 10 6 C 0.000000 7 H 2.559146 0.000000 8 H 2.407475 1.807722 0.000000 9 H 3.330508 2.429875 3.048782 0.000000 10 H 3.468308 3.763055 2.561161 3.048430 0.000000 11 H 4.094197 4.248077 3.759502 2.425327 1.807459 12 H 3.375574 4.946099 4.433385 3.712734 2.973157 13 H 2.709987 4.445443 3.373174 4.023670 2.205420 14 H 2.109206 3.721165 4.015979 3.127294 4.023670 15 H 1.074107 2.539822 2.969389 3.721165 4.445443 16 H 1.074372 2.969389 2.184960 4.015979 3.373174 11 12 13 14 15 11 H 0.000000 12 H 2.526843 0.000000 13 H 2.973157 1.807459 0.000000 14 H 3.712734 2.425327 3.048430 0.000000 15 H 4.946099 4.248077 3.763055 2.429875 0.000000 16 H 4.433385 3.759502 2.561161 3.048782 1.807722 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.372490 1.160859 1.062185 2 6 0 0.372490 -0.183061 1.386251 3 6 0 -0.693311 -1.002601 1.061733 4 6 0 -0.693311 -1.002601 -1.061733 5 6 0 0.372490 -0.183061 -1.386251 6 6 0 0.372490 1.160859 -1.062185 7 1 0 1.241163 1.757487 1.269911 8 1 0 -0.556881 1.699029 1.092480 9 1 0 1.324732 -0.653121 1.563647 10 1 0 -1.688157 -0.598721 1.102710 11 1 0 -0.630877 -2.055856 1.263422 12 1 0 -0.630877 -2.055856 -1.263422 13 1 0 -1.688157 -0.598721 -1.102710 14 1 0 1.324732 -0.653121 -1.563647 15 1 0 1.241163 1.757487 -1.269911 16 1 0 -0.556881 1.699029 -1.092480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357121 3.7903771 2.3940050 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.1538835918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000641 Ang= -0.07 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602740677 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001689672 0.000141138 0.000956012 2 6 0.000446045 -0.000450194 0.000843374 3 6 -0.001095342 -0.000058756 0.000000440 4 6 0.000068715 0.000312153 -0.001049317 5 6 0.000924390 -0.000297776 0.000411997 6 6 0.000928729 0.000975453 -0.001405285 7 1 -0.000090313 0.000108496 -0.000023452 8 1 0.000032974 0.000031758 -0.000029042 9 1 0.000420433 -0.000071938 -0.000102237 10 1 0.000491625 -0.000046210 -0.000462123 11 1 -0.000187836 -0.000187079 0.000324930 12 1 0.000376687 -0.000007202 -0.000184162 13 1 -0.000441792 -0.000343629 0.000379641 14 1 -0.000091069 -0.000234921 0.000359041 15 1 -0.000054180 0.000120009 -0.000056036 16 1 -0.000039393 0.000008699 0.000036219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689672 RMS 0.000538287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001571148 RMS 0.000298004 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22791 0.00585 0.00821 0.01394 0.01864 Eigenvalues --- 0.01989 0.04110 0.04115 0.05289 0.06233 Eigenvalues --- 0.06250 0.06436 0.06630 0.06843 0.07361 Eigenvalues --- 0.07866 0.08198 0.08273 0.08336 0.08659 Eigenvalues --- 0.09717 0.10052 0.14935 0.14944 0.15964 Eigenvalues --- 0.17078 0.19257 0.28339 0.34423 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34450 Eigenvalues --- 0.34486 0.34598 0.37206 0.38485 0.40688 Eigenvalues --- 0.41553 0.471441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.64540 -0.50282 -0.17500 -0.17500 0.16992 R10 D4 D41 A25 A1 1 0.16992 0.15355 -0.15355 -0.11679 -0.11679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 -0.17500 0.00093 -0.22791 2 R2 -0.58263 0.64540 0.00000 0.00585 3 R3 0.00412 0.00373 0.00046 0.00821 4 R4 0.00303 0.00245 0.00000 0.01394 5 R5 -0.05312 0.16992 0.00045 0.01864 6 R6 0.00001 -0.02083 0.00000 0.01989 7 R7 0.58325 -0.50282 -0.00008 0.04110 8 R8 -0.00300 0.00238 0.00000 0.04115 9 R9 -0.00408 0.00639 0.00000 0.05289 10 R10 -0.05312 0.16992 0.00000 0.06233 11 R11 -0.00408 0.00639 0.00007 0.06250 12 R12 -0.00300 0.00238 0.00000 0.06436 13 R13 0.05319 -0.17500 0.00000 0.06630 14 R14 0.00001 -0.02083 0.00021 0.06843 15 R15 0.00412 0.00373 -0.00011 0.07361 16 R16 0.00303 0.00245 0.00000 0.07866 17 A1 0.10963 -0.11679 0.00017 0.08198 18 A2 -0.04506 0.04140 0.00000 0.08273 19 A3 -0.01515 0.03182 0.00029 0.08336 20 A4 0.04297 -0.00011 0.00000 0.08659 21 A5 0.00089 -0.05796 0.00008 0.09717 22 A6 -0.02130 0.01852 0.00010 0.10052 23 A7 0.00009 0.05963 0.00000 0.14935 24 A8 -0.00677 -0.02306 -0.00004 0.14944 25 A9 0.00675 -0.01820 0.00000 0.15964 26 A10 -0.11005 0.07739 -0.00096 0.17078 27 A11 0.01592 -0.00250 0.00000 0.19257 28 A12 0.04467 -0.04237 0.00107 0.28339 29 A13 -0.00027 0.01853 -0.00003 0.34423 30 A14 -0.04329 0.00525 0.00000 0.34436 31 A15 0.02160 -0.00817 0.00000 0.34436 32 A16 -0.11005 0.07739 -0.00001 0.34439 33 A17 -0.04329 0.00525 0.00000 0.34441 34 A18 -0.00027 0.01853 0.00000 0.34441 35 A19 0.04467 -0.04237 0.00005 0.34450 36 A20 0.01592 -0.00250 -0.00008 0.34486 37 A21 0.02160 -0.00817 0.00000 0.34598 38 A22 0.00009 0.05963 -0.00067 0.37206 39 A23 0.00675 -0.01820 0.00000 0.38485 40 A24 -0.00677 -0.02306 0.00000 0.40688 41 A25 0.10963 -0.11679 -0.00026 0.41553 42 A26 0.04297 -0.00011 -0.00194 0.47144 43 A27 0.00089 -0.05796 0.000001000.00000 44 A28 -0.04506 0.04140 0.000001000.00000 45 A29 -0.01515 0.03182 0.000001000.00000 46 A30 -0.02130 0.01852 0.000001000.00000 47 D1 -0.05603 0.04130 0.000001000.00000 48 D2 -0.05443 0.09090 0.000001000.00000 49 D3 -0.16534 0.10395 0.000001000.00000 50 D4 -0.16373 0.15355 0.000001000.00000 51 D5 0.00524 -0.08646 0.000001000.00000 52 D6 0.00684 -0.03686 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01295 0.00155 0.000001000.00000 55 D9 0.00335 -0.00402 0.000001000.00000 56 D10 0.01295 -0.00155 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01630 -0.00557 0.000001000.00000 59 D13 -0.00335 0.00402 0.000001000.00000 60 D14 -0.01630 0.00557 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05526 0.05707 0.000001000.00000 63 D17 0.00585 -0.01077 0.000001000.00000 64 D18 -0.16469 0.09748 0.000001000.00000 65 D19 -0.05406 0.00855 0.000001000.00000 66 D20 0.00706 -0.05929 0.000001000.00000 67 D21 -0.16348 0.04896 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01248 -0.01392 0.000001000.00000 70 D24 0.00386 -0.01734 0.000001000.00000 71 D25 -0.00386 0.01734 0.000001000.00000 72 D26 -0.01634 0.00343 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01248 0.01392 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01634 -0.00343 0.000001000.00000 77 D31 0.05526 -0.05707 0.000001000.00000 78 D32 0.05406 -0.00855 0.000001000.00000 79 D33 0.16469 -0.09748 0.000001000.00000 80 D34 0.16348 -0.04896 0.000001000.00000 81 D35 -0.00585 0.01077 0.000001000.00000 82 D36 -0.00706 0.05929 0.000001000.00000 83 D37 0.05603 -0.04130 0.000001000.00000 84 D38 0.16534 -0.10395 0.000001000.00000 85 D39 -0.00524 0.08646 0.000001000.00000 86 D40 0.05443 -0.09090 0.000001000.00000 87 D41 0.16373 -0.15355 0.000001000.00000 88 D42 -0.00684 0.03686 0.000001000.00000 RFO step: Lambda0=3.779486906D-06 Lambda=-5.79251936D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00414490 RMS(Int)= 0.00002417 Iteration 2 RMS(Cart)= 0.00001728 RMS(Int)= 0.00001865 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001865 ClnCor: largest displacement from symmetrization is 2.12D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61243 -0.00086 0.00000 -0.00151 -0.00151 2.61092 R2 4.01448 0.00157 0.00000 0.01843 0.01843 4.03291 R3 2.02977 -0.00004 0.00000 -0.00045 -0.00045 2.02932 R4 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R5 2.61363 -0.00043 0.00000 -0.00379 -0.00379 2.60984 R6 2.03459 -0.00028 0.00000 0.00030 0.00030 2.03489 R7 4.01277 0.00074 0.00000 0.03189 0.03189 4.04465 R8 2.03048 -0.00003 0.00000 -0.00035 -0.00035 2.03013 R9 2.02996 -0.00006 0.00000 -0.00063 -0.00063 2.02933 R10 2.61363 -0.00043 0.00000 -0.00379 -0.00379 2.60984 R11 2.02996 -0.00006 0.00000 -0.00063 -0.00063 2.02933 R12 2.03048 -0.00003 0.00000 -0.00035 -0.00035 2.03013 R13 2.61243 -0.00086 0.00000 -0.00151 -0.00151 2.61092 R14 2.03459 -0.00028 0.00000 0.00030 0.00030 2.03489 R15 2.02977 -0.00004 0.00000 -0.00045 -0.00045 2.02932 R16 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 A1 1.80741 -0.00001 0.00000 -0.00173 -0.00173 1.80569 A2 2.08823 -0.00009 0.00000 0.00014 0.00014 2.08837 A3 2.07185 0.00004 0.00000 0.00079 0.00078 2.07263 A4 1.76542 0.00019 0.00000 -0.00033 -0.00033 1.76509 A5 1.59900 -0.00019 0.00000 -0.00317 -0.00317 1.59583 A6 1.99972 0.00006 0.00000 0.00182 0.00182 2.00154 A7 2.11886 0.00035 0.00000 0.00012 0.00010 2.11896 A8 2.05223 -0.00025 0.00000 0.00172 0.00169 2.05392 A9 2.05050 -0.00015 0.00000 0.00248 0.00246 2.05295 A10 1.80764 0.00012 0.00000 -0.00417 -0.00417 1.80347 A11 2.07352 0.00003 0.00000 0.00471 0.00465 2.07817 A12 2.08535 -0.00007 0.00000 0.00092 0.00087 2.08622 A13 1.60894 -0.00052 0.00000 -0.00868 -0.00866 1.60028 A14 1.75967 0.00031 0.00000 -0.00557 -0.00557 1.75411 A15 1.99896 0.00009 0.00000 0.00407 0.00400 2.00296 A16 1.80764 0.00012 0.00000 -0.00417 -0.00417 1.80347 A17 1.75967 0.00031 0.00000 -0.00557 -0.00557 1.75411 A18 1.60894 -0.00052 0.00000 -0.00868 -0.00866 1.60028 A19 2.08535 -0.00007 0.00000 0.00092 0.00087 2.08622 A20 2.07352 0.00003 0.00000 0.00471 0.00465 2.07817 A21 1.99896 0.00009 0.00000 0.00407 0.00400 2.00296 A22 2.11886 0.00035 0.00000 0.00012 0.00010 2.11896 A23 2.05050 -0.00015 0.00000 0.00248 0.00246 2.05295 A24 2.05223 -0.00025 0.00000 0.00172 0.00169 2.05392 A25 1.80741 -0.00001 0.00000 -0.00173 -0.00173 1.80569 A26 1.76542 0.00019 0.00000 -0.00033 -0.00033 1.76509 A27 1.59900 -0.00019 0.00000 -0.00317 -0.00317 1.59583 A28 2.08823 -0.00009 0.00000 0.00014 0.00014 2.08837 A29 2.07185 0.00004 0.00000 0.00079 0.00078 2.07263 A30 1.99972 0.00006 0.00000 0.00182 0.00182 2.00154 D1 -1.12633 0.00034 0.00000 -0.00671 -0.00671 -1.13303 D2 1.63609 0.00019 0.00000 0.00661 0.00661 1.64270 D3 -3.07199 0.00015 0.00000 -0.00514 -0.00514 -3.07713 D4 -0.30957 -0.00001 0.00000 0.00817 0.00817 -0.30140 D5 0.61036 0.00013 0.00000 -0.01124 -0.01124 0.59912 D6 -2.91041 -0.00003 0.00000 0.00208 0.00207 -2.90833 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17263 0.00002 0.00000 0.00069 0.00069 -2.17194 D9 2.09568 -0.00002 0.00000 -0.00041 -0.00040 2.09528 D10 2.17263 -0.00002 0.00000 -0.00069 -0.00069 2.17194 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01488 -0.00004 0.00000 -0.00109 -0.00109 -2.01597 D13 -2.09568 0.00002 0.00000 0.00041 0.00040 -2.09528 D14 2.01488 0.00004 0.00000 0.00109 0.00109 2.01597 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.12644 -0.00028 0.00000 0.00547 0.00547 1.13191 D17 -0.62279 0.00026 0.00000 0.01671 0.01673 -0.60606 D18 3.06373 0.00015 0.00000 -0.00392 -0.00393 3.05980 D19 -1.63634 -0.00010 0.00000 -0.00767 -0.00768 -1.64402 D20 2.89762 0.00044 0.00000 0.00356 0.00358 2.90120 D21 0.30095 0.00033 0.00000 -0.01706 -0.01708 0.28387 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16710 0.00010 0.00000 -0.00297 -0.00298 2.16412 D24 -2.10043 0.00011 0.00000 -0.00153 -0.00153 -2.10197 D25 2.10043 -0.00011 0.00000 0.00153 0.00153 2.10197 D26 -2.01565 -0.00001 0.00000 -0.00144 -0.00145 -2.01710 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16710 -0.00010 0.00000 0.00297 0.00298 -2.16412 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01565 0.00001 0.00000 0.00144 0.00145 2.01710 D31 -1.12644 0.00028 0.00000 -0.00547 -0.00547 -1.13191 D32 1.63634 0.00010 0.00000 0.00767 0.00768 1.64402 D33 -3.06373 -0.00015 0.00000 0.00392 0.00393 -3.05980 D34 -0.30095 -0.00033 0.00000 0.01706 0.01708 -0.28387 D35 0.62279 -0.00026 0.00000 -0.01671 -0.01673 0.60606 D36 -2.89762 -0.00044 0.00000 -0.00356 -0.00358 -2.90120 D37 1.12633 -0.00034 0.00000 0.00671 0.00671 1.13303 D38 3.07199 -0.00015 0.00000 0.00514 0.00514 3.07713 D39 -0.61036 -0.00013 0.00000 0.01124 0.01124 -0.59912 D40 -1.63609 -0.00019 0.00000 -0.00661 -0.00661 -1.64270 D41 0.30957 0.00001 0.00000 -0.00817 -0.00817 0.30140 D42 2.91041 0.00003 0.00000 -0.00208 -0.00207 2.90833 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.012840 0.001800 NO RMS Displacement 0.004149 0.001200 NO Predicted change in Energy=-2.717913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663775 -2.717052 -0.044224 2 6 0 -1.409589 -1.556516 0.032215 3 6 0 -0.876449 -0.390956 0.546591 4 6 0 0.670309 0.101896 -0.848289 5 6 0 0.597439 -0.917006 -1.777741 6 6 0 0.878492 -2.225631 -1.435054 7 1 0 -1.086389 -3.590938 -0.503483 8 1 0 0.057728 -2.919328 0.725628 9 1 0 -2.269484 -1.471266 -0.610316 10 1 0 -0.171738 -0.451644 1.355182 11 1 0 -1.456781 0.512283 0.522576 12 1 0 0.372903 1.095285 -1.127449 13 1 0 1.420791 0.055792 -0.080975 14 1 0 0.002107 -0.747457 -2.658857 15 1 0 0.755546 -3.004032 -2.164556 16 1 0 1.638859 -2.415524 -0.700250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381639 0.000000 3 C 2.409360 1.381069 0.000000 4 C 3.220678 2.802069 2.140339 0.000000 5 C 2.799269 2.777243 2.802069 1.381069 0.000000 6 C 2.134125 2.799269 3.220678 2.409360 1.381639 7 H 1.073870 2.128451 3.374406 4.103888 3.407187 8 H 1.074315 2.119221 2.701371 3.461251 3.250759 9 H 2.109679 1.076816 2.108567 3.342731 3.144731 10 H 2.707861 2.122089 1.074300 2.422960 3.259356 11 H 3.373237 2.126643 1.073873 2.563631 3.399139 12 H 4.096583 3.399139 2.563631 1.073873 2.126643 13 H 3.469212 3.259356 2.422960 1.074300 2.122089 14 H 3.340510 3.144731 3.342731 2.108567 1.076816 15 H 2.567614 3.407187 4.103888 3.374406 2.128451 16 H 2.413175 3.250759 3.461251 2.701371 2.119221 6 7 8 9 10 6 C 0.000000 7 H 2.567614 0.000000 8 H 2.413175 1.808529 0.000000 9 H 3.340510 2.429843 3.049187 0.000000 10 H 3.469212 3.761168 2.557040 3.050140 0.000000 11 H 4.096583 4.245752 3.756451 2.424542 1.809344 12 H 3.373237 4.947682 4.432871 3.719788 2.975413 13 H 2.707861 4.445571 3.370443 4.028677 2.203676 14 H 2.109679 3.730395 4.021797 3.143333 4.028677 15 H 1.073870 2.548794 2.974439 3.730395 4.445571 16 H 1.074315 2.974439 2.187903 4.021797 3.370443 11 12 13 14 15 11 H 0.000000 12 H 2.531841 0.000000 13 H 2.975413 1.809344 0.000000 14 H 3.719788 2.424542 3.050140 0.000000 15 H 4.947682 4.245752 3.761168 2.429843 0.000000 16 H 4.432871 3.756451 2.557040 3.049187 1.808529 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179317 1.204891 1.067062 2 6 0 0.416066 0.000298 1.388621 3 6 0 -0.179317 -1.204467 1.070170 4 6 0 -0.179317 -1.204467 -1.070170 5 6 0 0.416066 0.000298 -1.388621 6 6 0 -0.179317 1.204891 -1.067062 7 1 0 0.335617 2.124158 1.274397 8 1 0 -1.250998 1.275117 1.093952 9 1 0 1.477211 -0.000113 1.571667 10 1 0 -1.250354 -1.281911 1.101838 11 1 0 0.343936 -2.121577 1.265921 12 1 0 0.343936 -2.121577 -1.265921 13 1 0 -1.250354 -1.281911 -1.101838 14 1 0 1.477211 -0.000113 -1.571667 15 1 0 0.335617 2.124158 -1.274397 16 1 0 -1.250998 1.275117 -1.093952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5415466 3.7631795 2.3855430 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.9469337947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973900 0.000000 0.000000 -0.226977 Ang= -26.24 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602762520 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143532 -0.000665010 -0.000543372 2 6 -0.000014823 0.000381428 0.001435103 3 6 -0.001249230 0.000422675 -0.000591664 4 6 -0.000642392 0.000616035 -0.001138916 5 6 0.001225498 0.000776638 0.000316571 6 6 -0.000296887 -0.000805343 -0.000146199 7 1 -0.000036855 -0.000108842 0.000021175 8 1 -0.000115607 -0.000082995 0.000036193 9 1 0.000757933 0.000056596 -0.000190921 10 1 0.000270756 -0.000133132 -0.000431709 11 1 -0.000226282 -0.000020662 0.000689564 12 1 0.000666475 0.000263802 -0.000115533 13 1 -0.000374385 -0.000338697 0.000150086 14 1 -0.000232402 -0.000258959 0.000702172 15 1 0.000057810 -0.000078678 -0.000064195 16 1 0.000066859 -0.000024855 -0.000128356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435103 RMS 0.000520676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059529 RMS 0.000306536 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22619 0.00584 0.01019 0.01400 0.01463 Eigenvalues --- 0.01979 0.04095 0.04467 0.05272 0.06256 Eigenvalues --- 0.06274 0.06419 0.06598 0.06764 0.07342 Eigenvalues --- 0.07867 0.08202 0.08277 0.08287 0.08666 Eigenvalues --- 0.09702 0.10055 0.14995 0.15009 0.15913 Eigenvalues --- 0.17287 0.19222 0.28429 0.34423 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34488 0.34598 0.37267 0.38512 0.40690 Eigenvalues --- 0.41799 0.471851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.63222 -0.52393 -0.17400 -0.17400 0.17209 R10 D4 D41 A25 A1 1 0.17209 0.14047 -0.14047 -0.11904 -0.11904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05336 -0.17400 -0.00052 -0.22619 2 R2 -0.58138 0.63222 0.00000 0.00584 3 R3 0.00419 0.00367 0.00000 0.01019 4 R4 0.00310 0.00236 0.00000 0.01400 5 R5 -0.05304 0.17209 0.00032 0.01463 6 R6 0.00007 -0.01994 0.00000 0.01979 7 R7 0.58417 -0.52393 0.00000 0.04095 8 R8 -0.00293 0.00253 0.00039 0.04467 9 R9 -0.00402 0.00642 0.00000 0.05272 10 R10 -0.05304 0.17209 0.00000 0.06256 11 R11 -0.00402 0.00642 -0.00009 0.06274 12 R12 -0.00293 0.00253 0.00000 0.06419 13 R13 0.05336 -0.17400 0.00000 0.06598 14 R14 0.00007 -0.01994 -0.00023 0.06764 15 R15 0.00419 0.00367 -0.00013 0.07342 16 R16 0.00310 0.00236 0.00000 0.07867 17 A1 0.10898 -0.11904 0.00023 0.08202 18 A2 -0.04474 0.04222 0.00000 0.08277 19 A3 -0.01480 0.03081 -0.00011 0.08287 20 A4 0.04294 -0.00491 0.00000 0.08666 21 A5 0.00161 -0.05216 -0.00008 0.09702 22 A6 -0.02107 0.01851 0.00000 0.10055 23 A7 0.00024 0.05434 0.00000 0.14995 24 A8 -0.00690 -0.02377 0.00005 0.15009 25 A9 0.00693 -0.01785 0.00000 0.15913 26 A10 -0.11080 0.07703 -0.00038 0.17287 27 A11 0.01466 -0.00489 0.00000 0.19222 28 A12 0.04352 -0.03850 0.00172 0.28429 29 A13 0.00064 0.01820 -0.00005 0.34423 30 A14 -0.04301 0.00615 0.00000 0.34436 31 A15 0.02075 -0.00796 0.00000 0.34436 32 A16 -0.11080 0.07703 0.00003 0.34440 33 A17 -0.04301 0.00615 0.00000 0.34441 34 A18 0.00064 0.01820 0.00000 0.34441 35 A19 0.04352 -0.03850 -0.00022 0.34461 36 A20 0.01466 -0.00489 0.00006 0.34488 37 A21 0.02075 -0.00796 0.00000 0.34598 38 A22 0.00024 0.05434 -0.00130 0.37267 39 A23 0.00693 -0.01785 0.00000 0.38512 40 A24 -0.00690 -0.02377 0.00000 0.40690 41 A25 0.10898 -0.11904 0.00150 0.41799 42 A26 0.04294 -0.00491 -0.00070 0.47185 43 A27 0.00161 -0.05216 0.000001000.00000 44 A28 -0.04474 0.04222 0.000001000.00000 45 A29 -0.01480 0.03081 0.000001000.00000 46 A30 -0.02107 0.01851 0.000001000.00000 47 D1 -0.05760 0.03601 0.000001000.00000 48 D2 -0.05537 0.07068 0.000001000.00000 49 D3 -0.16652 0.10581 0.000001000.00000 50 D4 -0.16429 0.14047 0.000001000.00000 51 D5 0.00423 -0.08654 0.000001000.00000 52 D6 0.00646 -0.05188 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01274 0.00340 0.000001000.00000 55 D9 0.00329 -0.00300 0.000001000.00000 56 D10 0.01274 -0.00340 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01603 -0.00640 0.000001000.00000 59 D13 -0.00329 0.00300 0.000001000.00000 60 D14 -0.01603 0.00640 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05406 0.06367 0.000001000.00000 63 D17 0.00718 -0.00290 0.000001000.00000 64 D18 -0.16396 0.10680 0.000001000.00000 65 D19 -0.05351 0.03022 0.000001000.00000 66 D20 0.00773 -0.03635 0.000001000.00000 67 D21 -0.16342 0.07335 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01241 -0.01017 0.000001000.00000 70 D24 0.00375 -0.01358 0.000001000.00000 71 D25 -0.00375 0.01358 0.000001000.00000 72 D26 -0.01617 0.00341 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01241 0.01017 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01617 -0.00341 0.000001000.00000 77 D31 0.05406 -0.06367 0.000001000.00000 78 D32 0.05351 -0.03022 0.000001000.00000 79 D33 0.16396 -0.10680 0.000001000.00000 80 D34 0.16342 -0.07335 0.000001000.00000 81 D35 -0.00718 0.00290 0.000001000.00000 82 D36 -0.00773 0.03635 0.000001000.00000 83 D37 0.05760 -0.03601 0.000001000.00000 84 D38 0.16652 -0.10581 0.000001000.00000 85 D39 -0.00423 0.08654 0.000001000.00000 86 D40 0.05537 -0.07068 0.000001000.00000 87 D41 0.16429 -0.14047 0.000001000.00000 88 D42 -0.00646 0.05188 0.000001000.00000 RFO step: Lambda0=1.211424752D-06 Lambda=-3.48761263D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255237 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 0.00073 0.00000 0.00098 0.00098 2.61190 R2 4.03291 -0.00005 0.00000 0.00367 0.00368 4.03659 R3 2.02932 0.00009 0.00000 0.00015 0.00015 2.02947 R4 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R5 2.60984 -0.00020 0.00000 0.00001 0.00001 2.60985 R6 2.03489 -0.00049 0.00000 -0.00070 -0.00070 2.03419 R7 4.04465 0.00070 0.00000 0.00426 0.00425 4.04891 R8 2.03013 -0.00014 0.00000 -0.00039 -0.00039 2.02975 R9 2.02933 0.00009 0.00000 0.00013 0.00013 2.02946 R10 2.60984 -0.00020 0.00000 0.00001 0.00001 2.60985 R11 2.02933 0.00009 0.00000 0.00013 0.00013 2.02946 R12 2.03013 -0.00014 0.00000 -0.00039 -0.00039 2.02975 R13 2.61092 0.00073 0.00000 0.00098 0.00098 2.61190 R14 2.03489 -0.00049 0.00000 -0.00070 -0.00070 2.03419 R15 2.02932 0.00009 0.00000 0.00015 0.00015 2.02947 R16 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 A1 1.80569 -0.00012 0.00000 -0.00221 -0.00221 1.80348 A2 2.08837 0.00002 0.00000 0.00088 0.00087 2.08924 A3 2.07263 0.00000 0.00000 0.00056 0.00056 2.07319 A4 1.76509 0.00015 0.00000 -0.00209 -0.00209 1.76300 A5 1.59583 0.00002 0.00000 0.00064 0.00065 1.59647 A6 2.00154 -0.00005 0.00000 0.00050 0.00050 2.00204 A7 2.11896 0.00106 0.00000 0.00286 0.00286 2.12182 A8 2.05392 -0.00053 0.00000 -0.00170 -0.00170 2.05222 A9 2.05295 -0.00056 0.00000 -0.00132 -0.00132 2.05163 A10 1.80347 -0.00018 0.00000 -0.00223 -0.00223 1.80124 A11 2.07817 -0.00013 0.00000 -0.00095 -0.00096 2.07721 A12 2.08622 0.00013 0.00000 0.00214 0.00214 2.08837 A13 1.60028 -0.00028 0.00000 -0.00242 -0.00242 1.59786 A14 1.75411 0.00049 0.00000 0.00175 0.00175 1.75586 A15 2.00296 -0.00003 0.00000 0.00019 0.00019 2.00316 A16 1.80347 -0.00018 0.00000 -0.00223 -0.00223 1.80124 A17 1.75411 0.00049 0.00000 0.00175 0.00175 1.75586 A18 1.60028 -0.00028 0.00000 -0.00242 -0.00242 1.59786 A19 2.08622 0.00013 0.00000 0.00214 0.00214 2.08837 A20 2.07817 -0.00013 0.00000 -0.00095 -0.00096 2.07721 A21 2.00296 -0.00003 0.00000 0.00019 0.00019 2.00316 A22 2.11896 0.00106 0.00000 0.00286 0.00286 2.12182 A23 2.05295 -0.00056 0.00000 -0.00132 -0.00132 2.05163 A24 2.05392 -0.00053 0.00000 -0.00170 -0.00170 2.05222 A25 1.80569 -0.00012 0.00000 -0.00221 -0.00221 1.80348 A26 1.76509 0.00015 0.00000 -0.00209 -0.00209 1.76300 A27 1.59583 0.00002 0.00000 0.00064 0.00065 1.59647 A28 2.08837 0.00002 0.00000 0.00088 0.00087 2.08924 A29 2.07263 0.00000 0.00000 0.00056 0.00056 2.07319 A30 2.00154 -0.00005 0.00000 0.00050 0.00050 2.00204 D1 -1.13303 0.00026 0.00000 -0.00306 -0.00306 -1.13609 D2 1.64270 0.00002 0.00000 -0.00387 -0.00387 1.63883 D3 -3.07713 0.00015 0.00000 0.00069 0.00069 -3.07645 D4 -0.30140 -0.00010 0.00000 -0.00012 -0.00012 -0.30152 D5 0.59912 0.00022 0.00000 -0.00342 -0.00342 0.59570 D6 -2.90833 -0.00002 0.00000 -0.00423 -0.00423 -2.91256 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17194 -0.00004 0.00000 0.00081 0.00081 -2.17113 D9 2.09528 -0.00001 0.00000 0.00040 0.00040 2.09568 D10 2.17194 0.00004 0.00000 -0.00081 -0.00081 2.17113 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01597 0.00003 0.00000 -0.00041 -0.00040 -2.01637 D13 -2.09528 0.00001 0.00000 -0.00040 -0.00040 -2.09568 D14 2.01597 -0.00003 0.00000 0.00041 0.00040 2.01637 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13191 -0.00029 0.00000 0.00305 0.00305 1.13496 D17 -0.60606 0.00018 0.00000 0.00760 0.00760 -0.59846 D18 3.05980 0.00025 0.00000 0.00466 0.00466 3.06446 D19 -1.64402 -0.00006 0.00000 0.00393 0.00393 -1.64008 D20 2.90120 0.00042 0.00000 0.00848 0.00848 2.90968 D21 0.28387 0.00049 0.00000 0.00555 0.00555 0.28942 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16412 0.00027 0.00000 0.00221 0.00221 2.16633 D24 -2.10197 0.00024 0.00000 0.00209 0.00208 -2.09988 D25 2.10197 -0.00024 0.00000 -0.00209 -0.00208 2.09988 D26 -2.01710 0.00003 0.00000 0.00012 0.00013 -2.01697 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16412 -0.00027 0.00000 -0.00221 -0.00221 -2.16633 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01710 -0.00003 0.00000 -0.00012 -0.00013 2.01697 D31 -1.13191 0.00029 0.00000 -0.00305 -0.00305 -1.13496 D32 1.64402 0.00006 0.00000 -0.00393 -0.00393 1.64008 D33 -3.05980 -0.00025 0.00000 -0.00466 -0.00466 -3.06446 D34 -0.28387 -0.00049 0.00000 -0.00555 -0.00555 -0.28942 D35 0.60606 -0.00018 0.00000 -0.00760 -0.00760 0.59846 D36 -2.90120 -0.00042 0.00000 -0.00848 -0.00848 -2.90968 D37 1.13303 -0.00026 0.00000 0.00306 0.00306 1.13609 D38 3.07713 -0.00015 0.00000 -0.00069 -0.00069 3.07645 D39 -0.59912 -0.00022 0.00000 0.00342 0.00342 -0.59570 D40 -1.64270 -0.00002 0.00000 0.00387 0.00387 -1.63883 D41 0.30140 0.00010 0.00000 0.00012 0.00012 0.30152 D42 2.90833 0.00002 0.00000 0.00423 0.00423 2.91256 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.009607 0.001800 NO RMS Displacement 0.002553 0.001200 NO Predicted change in Energy=-1.683751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663945 -2.718259 -0.043347 2 6 0 -1.408088 -1.555909 0.031219 3 6 0 -0.877843 -0.389735 0.547204 4 6 0 0.670542 0.103635 -0.849144 5 6 0 0.596232 -0.917262 -1.776294 6 6 0 0.879727 -2.226390 -1.435444 7 1 0 -1.085720 -3.591489 -0.504805 8 1 0 0.057035 -2.921197 0.726753 9 1 0 -2.264636 -1.470113 -0.615077 10 1 0 -0.171181 -0.450935 1.353778 11 1 0 -1.458706 0.513301 0.525383 12 1 0 0.375293 1.097678 -1.128534 13 1 0 1.419208 0.055819 -0.080448 14 1 0 -0.002977 -0.749469 -2.654661 15 1 0 0.754455 -3.005144 -2.164291 16 1 0 1.640572 -2.416626 -0.701294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382159 0.000000 3 C 2.411747 1.381073 0.000000 4 C 3.223856 2.801754 2.142591 0.000000 5 C 2.799061 2.773495 2.801754 1.381073 0.000000 6 C 2.136070 2.799061 3.223856 2.411747 1.382159 7 H 1.073950 2.129513 3.376560 4.105723 3.405456 8 H 1.074267 2.119991 2.704539 3.465465 3.251420 9 H 2.108780 1.076445 2.107441 3.338673 3.136660 10 H 2.708418 2.121337 1.074095 2.422583 3.256338 11 H 3.376104 2.128002 1.073943 2.567264 3.401029 12 H 4.101100 3.401029 2.567264 1.073943 2.128002 13 H 3.469353 3.256338 2.422583 1.074095 2.121337 14 H 3.336461 3.136660 3.338673 2.107441 1.076445 15 H 2.567599 3.405456 4.105723 3.376560 2.129513 16 H 2.415507 3.251420 3.465465 2.704539 2.119991 6 7 8 9 10 6 C 0.000000 7 H 2.567599 0.000000 8 H 2.415507 1.808843 0.000000 9 H 3.336461 2.429452 3.048984 0.000000 10 H 3.469353 3.762152 2.558795 3.049208 0.000000 11 H 4.101100 4.248494 3.759494 2.425717 1.809341 12 H 3.376104 4.950947 4.437875 3.718389 2.976359 13 H 2.708418 4.444951 3.371900 4.023059 2.200714 14 H 2.108780 3.724418 4.019199 3.129590 4.023059 15 H 1.073950 2.546357 2.975160 3.724418 4.444951 16 H 1.074267 2.975160 2.191232 4.019199 3.371900 11 12 13 14 15 11 H 0.000000 12 H 2.537812 0.000000 13 H 2.976359 1.809341 0.000000 14 H 3.718389 2.425717 3.049208 0.000000 15 H 4.950947 4.248494 3.762152 2.429452 0.000000 16 H 4.437875 3.759494 2.558795 3.048984 1.808843 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179263 1.206083 1.068035 2 6 0 0.415876 0.000017 1.386747 3 6 0 -0.179263 -1.205662 1.071295 4 6 0 -0.179263 -1.205662 -1.071295 5 6 0 0.415876 0.000017 -1.386747 6 6 0 -0.179263 1.206083 -1.068035 7 1 0 0.337256 2.125045 1.273179 8 1 0 -1.250804 1.277429 1.095616 9 1 0 1.477494 -0.000291 1.564795 10 1 0 -1.250293 -1.281362 1.100357 11 1 0 0.342252 -2.123444 1.268906 12 1 0 0.342252 -2.123444 -1.268906 13 1 0 -1.250293 -1.281362 -1.100357 14 1 0 1.477494 -0.000291 -1.564795 15 1 0 0.337256 2.125045 -1.273179 16 1 0 -1.250804 1.277429 -1.095616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347698 3.7647274 2.3841937 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.9002705179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000165 Ang= 0.02 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602784411 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000387887 0.000146194 -0.000736950 2 6 -0.000143059 0.000186053 0.001629612 3 6 -0.001021012 -0.000258661 -0.000605209 4 6 -0.000438548 -0.000073067 -0.001130481 5 6 0.001479444 0.000703040 0.000166425 6 6 -0.000760081 -0.000219589 0.000298298 7 1 -0.000128251 0.000029210 0.000129042 8 1 -0.000144314 -0.000110805 0.000106497 9 1 0.000351111 0.000028238 -0.000196444 10 1 0.000225494 -0.000075861 -0.000158945 11 1 -0.000192423 -0.000156123 0.000431709 12 1 0.000467168 0.000054046 -0.000163117 13 1 -0.000134504 -0.000190569 0.000165704 14 1 -0.000210062 -0.000150571 0.000309627 15 1 0.000117536 0.000107527 -0.000092610 16 1 0.000143614 -0.000019061 -0.000153159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629612 RMS 0.000477493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925959 RMS 0.000220421 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22626 0.00584 0.01404 0.01465 0.01568 Eigenvalues --- 0.01979 0.04081 0.04161 0.05267 0.06265 Eigenvalues --- 0.06278 0.06413 0.06588 0.06766 0.07316 Eigenvalues --- 0.07866 0.08118 0.08271 0.08286 0.08664 Eigenvalues --- 0.09688 0.10050 0.14997 0.15011 0.15879 Eigenvalues --- 0.17886 0.19222 0.27576 0.34421 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34475 Eigenvalues --- 0.34497 0.34598 0.37143 0.38505 0.40694 Eigenvalues --- 0.41687 0.469731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R13 1 0.59764 -0.56825 0.17682 0.17682 -0.17412 R1 D4 D41 A25 A1 1 -0.17412 0.13636 -0.13636 -0.10819 -0.10819 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05334 -0.17412 -0.00085 -0.22626 2 R2 -0.58162 0.59764 0.00000 0.00584 3 R3 0.00417 0.00383 0.00000 0.01404 4 R4 0.00308 0.00244 -0.00033 0.01465 5 R5 -0.05307 0.17682 0.00016 0.01568 6 R6 0.00006 -0.01827 0.00000 0.01979 7 R7 0.58396 -0.56825 0.00000 0.04081 8 R8 -0.00294 0.00342 0.00023 0.04161 9 R9 -0.00403 0.00684 0.00000 0.05267 10 R10 -0.05307 0.17682 0.00000 0.06265 11 R11 -0.00403 0.00684 -0.00001 0.06278 12 R12 -0.00294 0.00342 0.00000 0.06413 13 R13 0.05334 -0.17412 0.00000 0.06588 14 R14 0.00006 -0.01827 -0.00006 0.06766 15 R15 0.00417 0.00383 -0.00009 0.07316 16 R16 0.00308 0.00244 0.00000 0.07866 17 A1 0.10911 -0.10819 0.00015 0.08118 18 A2 -0.04437 0.03871 0.00000 0.08271 19 A3 -0.01464 0.02710 -0.00002 0.08286 20 A4 0.04296 0.00551 0.00000 0.08664 21 A5 0.00136 -0.05288 -0.00004 0.09688 22 A6 -0.02094 0.01422 0.00001 0.10050 23 A7 0.00018 0.04513 0.00000 0.14997 24 A8 -0.00688 -0.01884 0.00001 0.15011 25 A9 0.00693 -0.01525 0.00000 0.15879 26 A10 -0.11062 0.08951 -0.00057 0.17886 27 A11 0.01432 -0.00352 0.00000 0.19222 28 A12 0.04350 -0.04704 0.00097 0.27576 29 A13 0.00046 0.03200 0.00000 0.34421 30 A14 -0.04291 0.00146 0.00000 0.34436 31 A15 0.02061 -0.01105 0.00000 0.34436 32 A16 -0.11062 0.08951 -0.00001 0.34440 33 A17 -0.04291 0.00146 0.00000 0.34441 34 A18 0.00046 0.03200 0.00000 0.34441 35 A19 0.04350 -0.04704 0.00004 0.34475 36 A20 0.01432 -0.00352 -0.00006 0.34497 37 A21 0.02061 -0.01105 0.00000 0.34598 38 A22 0.00018 0.04513 -0.00043 0.37143 39 A23 0.00693 -0.01525 0.00000 0.38505 40 A24 -0.00688 -0.01884 0.00000 0.40694 41 A25 0.10911 -0.10819 0.00059 0.41687 42 A26 0.04296 0.00551 -0.00124 0.46973 43 A27 0.00136 -0.05288 0.000001000.00000 44 A28 -0.04437 0.03871 0.000001000.00000 45 A29 -0.01464 0.02710 0.000001000.00000 46 A30 -0.02094 0.01422 0.000001000.00000 47 D1 -0.05720 0.05536 0.000001000.00000 48 D2 -0.05511 0.08548 0.000001000.00000 49 D3 -0.16640 0.10623 0.000001000.00000 50 D4 -0.16431 0.13636 0.000001000.00000 51 D5 0.00452 -0.06290 0.000001000.00000 52 D6 0.00661 -0.03277 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01260 -0.00191 0.000001000.00000 55 D9 0.00336 -0.00511 0.000001000.00000 56 D10 0.01260 0.00191 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01595 -0.00320 0.000001000.00000 59 D13 -0.00336 0.00511 0.000001000.00000 60 D14 -0.01595 0.00320 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05422 0.04496 0.000001000.00000 63 D17 0.00696 -0.04572 0.000001000.00000 64 D18 -0.16427 0.08724 0.000001000.00000 65 D19 -0.05354 0.01556 0.000001000.00000 66 D20 0.00764 -0.07512 0.000001000.00000 67 D21 -0.16359 0.05784 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01249 -0.01654 0.000001000.00000 70 D24 0.00360 -0.02062 0.000001000.00000 71 D25 -0.00360 0.02062 0.000001000.00000 72 D26 -0.01609 0.00409 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01249 0.01654 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01609 -0.00409 0.000001000.00000 77 D31 0.05422 -0.04496 0.000001000.00000 78 D32 0.05354 -0.01556 0.000001000.00000 79 D33 0.16427 -0.08724 0.000001000.00000 80 D34 0.16359 -0.05784 0.000001000.00000 81 D35 -0.00696 0.04572 0.000001000.00000 82 D36 -0.00764 0.07512 0.000001000.00000 83 D37 0.05720 -0.05536 0.000001000.00000 84 D38 0.16640 -0.10623 0.000001000.00000 85 D39 -0.00452 0.06290 0.000001000.00000 86 D40 0.05511 -0.08548 0.000001000.00000 87 D41 0.16431 -0.13636 0.000001000.00000 88 D42 -0.00661 0.03277 0.000001000.00000 RFO step: Lambda0=3.178417520D-06 Lambda=-2.03347420D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206783 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 ClnCor: largest displacement from symmetrization is 4.17D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 0.00003 0.00000 -0.00133 -0.00133 2.61057 R2 4.03659 -0.00001 0.00000 0.00981 0.00981 4.04640 R3 2.02947 -0.00003 0.00000 -0.00021 -0.00021 2.02926 R4 2.03007 0.00000 0.00000 0.00004 0.00004 2.03011 R5 2.60985 -0.00071 0.00000 -0.00079 -0.00079 2.60906 R6 2.03419 -0.00016 0.00000 0.00010 0.00010 2.03428 R7 4.04891 0.00093 0.00000 0.00497 0.00497 4.05388 R8 2.02975 0.00003 0.00000 0.00022 0.00022 2.02997 R9 2.02946 -0.00004 0.00000 -0.00024 -0.00024 2.02922 R10 2.60985 -0.00071 0.00000 -0.00079 -0.00079 2.60906 R11 2.02946 -0.00004 0.00000 -0.00024 -0.00024 2.02922 R12 2.02975 0.00003 0.00000 0.00022 0.00022 2.02997 R13 2.61190 0.00003 0.00000 -0.00133 -0.00133 2.61057 R14 2.03419 -0.00016 0.00000 0.00010 0.00010 2.03428 R15 2.02947 -0.00003 0.00000 -0.00021 -0.00021 2.02926 R16 2.03007 0.00000 0.00000 0.00004 0.00004 2.03011 A1 1.80348 0.00014 0.00000 -0.00118 -0.00118 1.80230 A2 2.08924 -0.00013 0.00000 -0.00025 -0.00025 2.08898 A3 2.07319 0.00000 0.00000 0.00116 0.00116 2.07435 A4 1.76300 0.00017 0.00000 -0.00166 -0.00166 1.76133 A5 1.59647 -0.00005 0.00000 -0.00066 -0.00066 1.59581 A6 2.00204 0.00000 0.00000 0.00095 0.00095 2.00299 A7 2.12182 0.00031 0.00000 0.00057 0.00057 2.12239 A8 2.05222 -0.00020 0.00000 -0.00096 -0.00096 2.05126 A9 2.05163 -0.00018 0.00000 -0.00018 -0.00018 2.05145 A10 1.80124 0.00003 0.00000 -0.00028 -0.00028 1.80096 A11 2.07721 -0.00006 0.00000 -0.00067 -0.00067 2.07653 A12 2.08837 -0.00003 0.00000 0.00077 0.00077 2.08913 A13 1.59786 -0.00029 0.00000 -0.00380 -0.00380 1.59406 A14 1.75586 0.00040 0.00000 0.00289 0.00289 1.75875 A15 2.00316 0.00002 0.00000 0.00040 0.00040 2.00356 A16 1.80124 0.00003 0.00000 -0.00028 -0.00028 1.80096 A17 1.75586 0.00040 0.00000 0.00289 0.00289 1.75875 A18 1.59786 -0.00029 0.00000 -0.00380 -0.00380 1.59406 A19 2.08837 -0.00003 0.00000 0.00077 0.00077 2.08913 A20 2.07721 -0.00006 0.00000 -0.00067 -0.00067 2.07653 A21 2.00316 0.00002 0.00000 0.00040 0.00040 2.00356 A22 2.12182 0.00031 0.00000 0.00057 0.00057 2.12239 A23 2.05163 -0.00018 0.00000 -0.00018 -0.00018 2.05145 A24 2.05222 -0.00020 0.00000 -0.00096 -0.00096 2.05126 A25 1.80348 0.00014 0.00000 -0.00118 -0.00118 1.80230 A26 1.76300 0.00017 0.00000 -0.00166 -0.00166 1.76133 A27 1.59647 -0.00005 0.00000 -0.00066 -0.00066 1.59581 A28 2.08924 -0.00013 0.00000 -0.00025 -0.00025 2.08898 A29 2.07319 0.00000 0.00000 0.00116 0.00116 2.07435 A30 2.00204 0.00000 0.00000 0.00095 0.00095 2.00299 D1 -1.13609 0.00032 0.00000 -0.00099 -0.00099 -1.13708 D2 1.63883 0.00005 0.00000 -0.00278 -0.00278 1.63605 D3 -3.07645 0.00007 0.00000 0.00204 0.00204 -3.07441 D4 -0.30152 -0.00020 0.00000 0.00024 0.00024 -0.30128 D5 0.59570 0.00034 0.00000 -0.00209 -0.00209 0.59361 D6 -2.91256 0.00007 0.00000 -0.00388 -0.00389 -2.91645 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17113 0.00001 0.00000 0.00145 0.00145 -2.16969 D9 2.09568 0.00001 0.00000 0.00082 0.00082 2.09650 D10 2.17113 -0.00001 0.00000 -0.00145 -0.00145 2.16969 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01637 0.00000 0.00000 -0.00063 -0.00062 -2.01700 D13 -2.09568 -0.00001 0.00000 -0.00082 -0.00082 -2.09650 D14 2.01637 0.00000 0.00000 0.00063 0.00062 2.01700 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13496 -0.00038 0.00000 0.00144 0.00144 1.13640 D17 -0.59846 -0.00003 0.00000 0.00635 0.00635 -0.59211 D18 3.06446 0.00012 0.00000 0.00519 0.00519 3.06965 D19 -1.64008 -0.00010 0.00000 0.00339 0.00339 -1.63669 D20 2.90968 0.00024 0.00000 0.00830 0.00830 2.91798 D21 0.28942 0.00039 0.00000 0.00714 0.00714 0.29656 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16633 0.00014 0.00000 0.00192 0.00192 2.16825 D24 -2.09988 0.00014 0.00000 0.00184 0.00184 -2.09805 D25 2.09988 -0.00014 0.00000 -0.00184 -0.00184 2.09805 D26 -2.01697 0.00000 0.00000 0.00008 0.00009 -2.01688 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16633 -0.00014 0.00000 -0.00192 -0.00192 -2.16825 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01697 0.00000 0.00000 -0.00008 -0.00009 2.01688 D31 -1.13496 0.00038 0.00000 -0.00144 -0.00144 -1.13640 D32 1.64008 0.00010 0.00000 -0.00339 -0.00339 1.63669 D33 -3.06446 -0.00012 0.00000 -0.00519 -0.00519 -3.06965 D34 -0.28942 -0.00039 0.00000 -0.00714 -0.00714 -0.29656 D35 0.59846 0.00003 0.00000 -0.00635 -0.00635 0.59211 D36 -2.90968 -0.00024 0.00000 -0.00830 -0.00830 -2.91798 D37 1.13609 -0.00032 0.00000 0.00099 0.00099 1.13708 D38 3.07645 -0.00007 0.00000 -0.00204 -0.00204 3.07441 D39 -0.59570 -0.00034 0.00000 0.00209 0.00209 -0.59361 D40 -1.63883 -0.00005 0.00000 0.00278 0.00278 -1.63605 D41 0.30152 0.00020 0.00000 -0.00024 -0.00024 0.30128 D42 2.91256 -0.00007 0.00000 0.00388 0.00389 2.91645 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.007079 0.001800 NO RMS Displacement 0.002068 0.001200 NO Predicted change in Energy=-8.584252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665493 -2.718289 -0.041090 2 6 0 -1.408684 -1.556061 0.031796 3 6 0 -0.879301 -0.389888 0.547553 4 6 0 0.670987 0.104088 -0.850510 5 6 0 0.596852 -0.917026 -1.776815 6 6 0 0.881932 -2.225225 -1.436571 7 1 0 -1.086644 -3.590753 -0.504307 8 1 0 0.056039 -2.921339 0.728495 9 1 0 -2.263174 -1.470358 -0.617317 10 1 0 -0.169350 -0.451545 1.351357 11 1 0 -1.461237 0.512380 0.528914 12 1 0 0.379039 1.098757 -1.130662 13 1 0 1.417048 0.053937 -0.079271 14 1 0 -0.005070 -0.750846 -2.653695 15 1 0 0.754720 -3.004029 -2.164865 16 1 0 1.642304 -2.415899 -0.702013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381456 0.000000 3 C 2.411155 1.380656 0.000000 4 C 3.226012 2.803496 2.145223 0.000000 5 C 2.801929 2.775179 2.803496 1.380656 0.000000 6 C 2.141262 2.801929 3.226012 2.411155 1.381456 7 H 1.073839 2.128635 3.375639 4.106212 3.406208 8 H 1.074290 2.120092 2.704782 3.467654 3.253664 9 H 2.107594 1.076497 2.106999 3.338047 3.135341 10 H 2.706140 2.120647 1.074212 2.421386 3.254104 11 H 3.375698 2.127988 1.073818 2.572137 3.405190 12 H 4.104638 3.405190 2.572137 1.073818 2.127988 13 H 3.467517 3.254104 2.421386 1.074212 2.120647 14 H 3.336569 3.135341 3.338047 2.106999 1.076497 15 H 2.570812 3.406208 4.106212 3.375639 2.128635 16 H 2.419542 3.253664 3.467654 2.704782 2.120092 6 7 8 9 10 6 C 0.000000 7 H 2.570812 0.000000 8 H 2.419542 1.809320 0.000000 9 H 3.336569 2.427564 3.048820 0.000000 10 H 3.467517 3.760258 2.557076 3.049222 0.000000 11 H 4.104638 4.247772 3.759306 2.426561 1.809567 12 H 3.375698 4.952984 4.440942 3.720909 2.977345 13 H 2.706140 4.442173 3.370030 4.019578 2.195192 14 H 2.107594 3.722195 4.019201 3.124671 4.019578 15 H 1.073839 2.548003 2.977671 3.722195 4.442173 16 H 1.074290 2.977671 2.195008 4.019201 3.370030 11 12 13 14 15 11 H 0.000000 12 H 2.546497 0.000000 13 H 2.977345 1.809567 0.000000 14 H 3.720909 2.426561 3.049222 0.000000 15 H 4.952984 4.247772 3.760258 2.427564 0.000000 16 H 4.440942 3.759306 2.557076 3.048820 1.809320 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179211 1.205689 1.070631 2 6 0 0.415821 -0.000086 1.387589 3 6 0 -0.179211 -1.205465 1.072612 4 6 0 -0.179211 -1.205465 -1.072612 5 6 0 0.415821 -0.000086 -1.387589 6 6 0 -0.179211 1.205689 -1.070631 7 1 0 0.338727 2.124118 1.274002 8 1 0 -1.250735 1.277892 1.097504 9 1 0 1.478040 -0.000005 1.562335 10 1 0 -1.250599 -1.279184 1.097596 11 1 0 0.340171 -2.123653 1.273248 12 1 0 0.340171 -2.123653 -1.273248 13 1 0 -1.250599 -1.279184 -1.097596 14 1 0 1.478040 -0.000005 -1.562335 15 1 0 0.338727 2.124118 -1.274002 16 1 0 -1.250735 1.277892 -1.097504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5367076 3.7572903 2.3817787 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8524657689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000154 Ang= 0.02 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602792544 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000616491 -0.000080793 -0.000844679 2 6 -0.000221983 0.000120171 0.000992197 3 6 -0.000365239 0.000116614 -0.000418632 4 6 -0.000416884 0.000100158 -0.000372058 5 6 0.000904476 0.000479100 -0.000023653 6 6 -0.000796184 -0.000530921 0.000429284 7 1 -0.000085643 -0.000076706 0.000152027 8 1 -0.000154350 -0.000097467 0.000043286 9 1 0.000178591 0.000017363 0.000048769 10 1 -0.000085850 -0.000045335 -0.000017912 11 1 -0.000106332 -0.000025321 0.000247234 12 1 0.000246039 0.000086957 -0.000070538 13 1 0.000002036 -0.000017331 -0.000097169 14 1 0.000032211 -0.000029279 0.000180775 15 1 0.000172541 0.000005560 -0.000080806 16 1 0.000080080 -0.000022769 -0.000168126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992197 RMS 0.000332880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526243 RMS 0.000152707 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 8 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 --- -0.22067 0.00584 0.01406 0.01552 0.01981 Eigenvalues --- 0.02655 0.03812 0.04073 0.05261 0.06250 Eigenvalues --- 0.06274 0.06410 0.06580 0.06710 0.07281 Eigenvalues --- 0.07862 0.07912 0.08273 0.08275 0.08670 Eigenvalues --- 0.09697 0.10036 0.14990 0.14999 0.15692 Eigenvalues --- 0.15865 0.19219 0.24622 0.34420 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34484 Eigenvalues --- 0.34494 0.34598 0.36520 0.38513 0.40698 Eigenvalues --- 0.40930 0.451981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 1 0.62602 -0.54457 -0.18126 -0.18126 0.17230 R1 D4 D41 A1 A25 1 0.17230 -0.11432 0.11432 0.10469 0.10469 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.17230 0.00065 -0.22067 2 R2 -0.58218 -0.54457 0.00000 0.00584 3 R3 0.00414 -0.00427 0.00000 0.01406 4 R4 0.00305 -0.00249 -0.00008 0.01552 5 R5 -0.05315 -0.18126 0.00000 0.01981 6 R6 0.00003 0.01817 -0.00001 0.02655 7 R7 0.58335 0.62602 -0.00016 0.03812 8 R8 -0.00298 -0.00354 0.00000 0.04073 9 R9 -0.00406 -0.00752 0.00000 0.05261 10 R10 -0.05315 -0.18126 0.00000 0.06250 11 R11 -0.00406 -0.00752 0.00000 0.06274 12 R12 -0.00298 -0.00354 0.00000 0.06410 13 R13 0.05329 0.17230 0.00000 0.06580 14 R14 0.00003 0.01817 -0.00018 0.06710 15 R15 0.00414 -0.00427 -0.00004 0.07281 16 R16 0.00305 -0.00249 0.00000 0.07862 17 A1 0.10952 0.10469 0.00015 0.07912 18 A2 -0.04409 -0.04001 0.00000 0.08273 19 A3 -0.01444 -0.01989 -0.00008 0.08275 20 A4 0.04295 -0.01170 0.00000 0.08670 21 A5 0.00089 0.04461 0.00002 0.09697 22 A6 -0.02079 -0.01024 0.00002 0.10036 23 A7 0.00008 -0.03295 0.00000 0.14990 24 A8 -0.00688 0.01346 0.00007 0.14999 25 A9 0.00691 0.01279 0.00049 0.15692 26 A10 -0.11027 -0.09385 0.00000 0.15865 27 A11 0.01406 0.00034 0.00000 0.19219 28 A12 0.04369 0.05278 0.00087 0.24622 29 A13 0.00001 -0.05497 -0.00002 0.34420 30 A14 -0.04284 0.01579 0.00000 0.34436 31 A15 0.02052 0.01272 0.00000 0.34436 32 A16 -0.11027 -0.09385 -0.00001 0.34440 33 A17 -0.04284 0.01579 0.00000 0.34441 34 A18 0.00001 -0.05497 0.00000 0.34441 35 A19 0.04369 0.05278 -0.00012 0.34484 36 A20 0.01406 0.00034 0.00004 0.34494 37 A21 0.02052 0.01272 0.00000 0.34598 38 A22 0.00008 -0.03295 -0.00052 0.36520 39 A23 0.00691 0.01279 0.00000 0.38513 40 A24 -0.00688 0.01346 0.00000 0.40698 41 A25 0.10952 0.10469 -0.00046 0.40930 42 A26 0.04295 -0.01170 0.00019 0.45198 43 A27 0.00089 0.04461 0.000001000.00000 44 A28 -0.04409 -0.04001 0.000001000.00000 45 A29 -0.01444 -0.01989 0.000001000.00000 46 A30 -0.02079 -0.01024 0.000001000.00000 47 D1 -0.05647 -0.05700 0.000001000.00000 48 D2 -0.05472 -0.07433 0.000001000.00000 49 D3 -0.16590 -0.09699 0.000001000.00000 50 D4 -0.16416 -0.11432 0.000001000.00000 51 D5 0.00514 0.05189 0.000001000.00000 52 D6 0.00689 0.03455 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01259 0.00762 0.000001000.00000 55 D9 0.00338 0.00946 0.000001000.00000 56 D10 0.01259 -0.00762 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01596 0.00183 0.000001000.00000 59 D13 -0.00338 -0.00946 0.000001000.00000 60 D14 -0.01596 -0.00183 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05497 -0.04369 0.000001000.00000 63 D17 0.00639 0.07764 0.000001000.00000 64 D18 -0.16485 -0.06502 0.000001000.00000 65 D19 -0.05394 -0.02649 0.000001000.00000 66 D20 0.00742 0.09484 0.000001000.00000 67 D21 -0.16382 -0.04782 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01264 0.02795 0.000001000.00000 70 D24 0.00339 0.03062 0.000001000.00000 71 D25 -0.00339 -0.03062 0.000001000.00000 72 D26 -0.01603 -0.00267 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01264 -0.02795 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01603 0.00267 0.000001000.00000 77 D31 0.05497 0.04369 0.000001000.00000 78 D32 0.05394 0.02649 0.000001000.00000 79 D33 0.16485 0.06502 0.000001000.00000 80 D34 0.16382 0.04782 0.000001000.00000 81 D35 -0.00639 -0.07764 0.000001000.00000 82 D36 -0.00742 -0.09484 0.000001000.00000 83 D37 0.05647 0.05700 0.000001000.00000 84 D38 0.16590 0.09699 0.000001000.00000 85 D39 -0.00514 -0.05189 0.000001000.00000 86 D40 0.05472 0.07433 0.000001000.00000 87 D41 0.16416 0.11432 0.000001000.00000 88 D42 -0.00689 -0.03455 0.000001000.00000 RFO step: Lambda0=1.922209656D-06 Lambda=-7.97157287D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122653 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 0.00040 0.00000 0.00021 0.00021 2.61079 R2 4.04640 -0.00022 0.00000 0.00047 0.00047 4.04687 R3 2.02926 0.00003 0.00000 0.00008 0.00008 2.02934 R4 2.03011 -0.00005 0.00000 -0.00012 -0.00012 2.02999 R5 2.60906 -0.00013 0.00000 0.00069 0.00069 2.60976 R6 2.03428 -0.00017 0.00000 -0.00012 -0.00012 2.03416 R7 4.05388 0.00053 0.00000 -0.00186 -0.00186 4.05203 R8 2.02997 -0.00007 0.00000 -0.00011 -0.00011 2.02985 R9 2.02922 0.00003 0.00000 0.00011 0.00011 2.02933 R10 2.60906 -0.00013 0.00000 0.00069 0.00069 2.60976 R11 2.02922 0.00003 0.00000 0.00011 0.00011 2.02933 R12 2.02997 -0.00007 0.00000 -0.00011 -0.00011 2.02985 R13 2.61057 0.00040 0.00000 0.00021 0.00021 2.61079 R14 2.03428 -0.00017 0.00000 -0.00012 -0.00012 2.03416 R15 2.02926 0.00003 0.00000 0.00008 0.00008 2.02934 R16 2.03011 -0.00005 0.00000 -0.00012 -0.00012 2.02999 A1 1.80230 0.00007 0.00000 0.00035 0.00035 1.80265 A2 2.08898 -0.00005 0.00000 -0.00009 -0.00009 2.08889 A3 2.07435 -0.00001 0.00000 0.00023 0.00023 2.07458 A4 1.76133 0.00016 0.00000 0.00060 0.00060 1.76193 A5 1.59581 -0.00003 0.00000 -0.00055 -0.00055 1.59527 A6 2.00299 -0.00004 0.00000 -0.00037 -0.00037 2.00262 A7 2.12239 0.00037 0.00000 0.00107 0.00107 2.12346 A8 2.05126 -0.00018 0.00000 -0.00041 -0.00041 2.05086 A9 2.05145 -0.00022 0.00000 -0.00050 -0.00050 2.05096 A10 1.80096 -0.00002 0.00000 0.00077 0.00077 1.80173 A11 2.07653 -0.00007 0.00000 -0.00079 -0.00079 2.07575 A12 2.08913 0.00000 0.00000 0.00011 0.00011 2.08924 A13 1.59406 -0.00007 0.00000 -0.00028 -0.00028 1.59377 A14 1.75875 0.00026 0.00000 0.00188 0.00188 1.76062 A15 2.00356 -0.00002 0.00000 -0.00056 -0.00056 2.00300 A16 1.80096 -0.00002 0.00000 0.00077 0.00077 1.80173 A17 1.75875 0.00026 0.00000 0.00188 0.00188 1.76062 A18 1.59406 -0.00007 0.00000 -0.00028 -0.00028 1.59377 A19 2.08913 0.00000 0.00000 0.00011 0.00011 2.08924 A20 2.07653 -0.00007 0.00000 -0.00079 -0.00079 2.07575 A21 2.00356 -0.00002 0.00000 -0.00056 -0.00056 2.00300 A22 2.12239 0.00037 0.00000 0.00107 0.00107 2.12346 A23 2.05145 -0.00022 0.00000 -0.00050 -0.00050 2.05096 A24 2.05126 -0.00018 0.00000 -0.00041 -0.00041 2.05086 A25 1.80230 0.00007 0.00000 0.00035 0.00035 1.80265 A26 1.76133 0.00016 0.00000 0.00060 0.00060 1.76193 A27 1.59581 -0.00003 0.00000 -0.00055 -0.00055 1.59527 A28 2.08898 -0.00005 0.00000 -0.00009 -0.00009 2.08889 A29 2.07435 -0.00001 0.00000 0.00023 0.00023 2.07458 A30 2.00299 -0.00004 0.00000 -0.00037 -0.00037 2.00262 D1 -1.13708 0.00023 0.00000 0.00186 0.00186 -1.13522 D2 1.63605 0.00007 0.00000 0.00225 0.00225 1.63830 D3 -3.07441 0.00000 0.00000 0.00091 0.00091 -3.07350 D4 -0.30128 -0.00016 0.00000 0.00130 0.00130 -0.29998 D5 0.59361 0.00024 0.00000 0.00149 0.00149 0.59510 D6 -2.91645 0.00008 0.00000 0.00188 0.00188 -2.91456 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16969 -0.00004 0.00000 -0.00029 -0.00029 -2.16997 D9 2.09650 -0.00001 0.00000 0.00014 0.00014 2.09664 D10 2.16969 0.00004 0.00000 0.00029 0.00029 2.16997 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01700 0.00003 0.00000 0.00043 0.00043 -2.01657 D13 -2.09650 0.00001 0.00000 -0.00014 -0.00014 -2.09664 D14 2.01700 -0.00003 0.00000 -0.00043 -0.00043 2.01657 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13640 -0.00028 0.00000 -0.00164 -0.00164 1.13476 D17 -0.59211 -0.00016 0.00000 -0.00151 -0.00151 -0.59362 D18 3.06965 0.00003 0.00000 0.00128 0.00128 3.07093 D19 -1.63669 -0.00012 0.00000 -0.00205 -0.00205 -1.63875 D20 2.91798 0.00000 0.00000 -0.00192 -0.00192 2.91606 D21 0.29656 0.00018 0.00000 0.00087 0.00087 0.29742 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16825 0.00010 0.00000 0.00120 0.00120 2.16945 D24 -2.09805 0.00009 0.00000 0.00078 0.00078 -2.09727 D25 2.09805 -0.00009 0.00000 -0.00078 -0.00078 2.09727 D26 -2.01688 0.00001 0.00000 0.00042 0.00042 -2.01646 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16825 -0.00010 0.00000 -0.00120 -0.00120 -2.16945 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01688 -0.00001 0.00000 -0.00042 -0.00042 2.01646 D31 -1.13640 0.00028 0.00000 0.00164 0.00164 -1.13476 D32 1.63669 0.00012 0.00000 0.00205 0.00205 1.63875 D33 -3.06965 -0.00003 0.00000 -0.00128 -0.00128 -3.07093 D34 -0.29656 -0.00018 0.00000 -0.00087 -0.00087 -0.29742 D35 0.59211 0.00016 0.00000 0.00151 0.00151 0.59362 D36 -2.91798 0.00000 0.00000 0.00192 0.00192 -2.91606 D37 1.13708 -0.00023 0.00000 -0.00186 -0.00186 1.13522 D38 3.07441 0.00000 0.00000 -0.00091 -0.00091 3.07350 D39 -0.59361 -0.00024 0.00000 -0.00149 -0.00149 -0.59510 D40 -1.63605 -0.00007 0.00000 -0.00225 -0.00225 -1.63830 D41 0.30128 0.00016 0.00000 -0.00130 -0.00130 0.29998 D42 2.91645 -0.00008 0.00000 -0.00188 -0.00188 2.91456 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.005346 0.001800 NO RMS Displacement 0.001226 0.001200 NO Predicted change in Energy=-3.025706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665611 -2.718741 -0.041190 2 6 0 -1.408621 -1.556327 0.032730 3 6 0 -0.879325 -0.389053 0.547068 4 6 0 0.670253 0.104697 -0.850355 5 6 0 0.597818 -0.917005 -1.776695 6 6 0 0.881994 -2.225620 -1.436833 7 1 0 -1.087482 -3.591036 -0.504164 8 1 0 0.056348 -2.922509 0.727714 9 1 0 -2.264372 -1.471290 -0.614699 10 1 0 -0.169229 -0.450355 1.350691 11 1 0 -1.462478 0.512525 0.529890 12 1 0 0.379965 1.099592 -1.131641 13 1 0 1.416019 0.054761 -0.078900 14 1 0 -0.002241 -0.750495 -2.654709 15 1 0 0.754986 -3.003961 -2.165718 16 1 0 1.641944 -2.417282 -0.702190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.412295 1.381024 0.000000 4 C 3.226621 2.803668 2.144241 0.000000 5 C 2.802585 2.776427 2.803668 1.381024 0.000000 6 C 2.141510 2.802585 3.226621 2.412295 1.381570 7 H 1.073880 2.128715 3.376554 4.107058 3.407347 8 H 1.074225 2.120281 2.706754 3.468596 3.253813 9 H 2.107388 1.076432 2.106963 3.339355 3.138406 10 H 2.707268 2.120445 1.074153 2.420209 3.253715 11 H 3.376716 2.128431 1.073874 2.572924 3.407155 12 H 4.106334 3.407155 2.572924 1.073874 2.128431 13 H 3.467985 3.253715 2.420209 1.074153 2.120445 14 H 3.338343 3.138406 3.339355 2.106963 1.076432 15 H 2.571588 3.407347 4.107058 3.376554 2.128715 16 H 2.419216 3.253813 3.468596 2.706754 2.120281 6 7 8 9 10 6 C 0.000000 7 H 2.571588 0.000000 8 H 2.419216 1.809088 0.000000 9 H 3.338343 2.427058 3.048582 0.000000 10 H 3.467985 3.761323 2.559400 3.048719 0.000000 11 H 4.106334 4.248424 3.761040 2.426652 1.809239 12 H 3.376716 4.954707 4.442885 3.724135 2.977569 13 H 2.707268 4.442995 3.370975 4.020099 2.193601 14 H 2.107388 3.724414 4.020181 3.130242 4.020099 15 H 1.073880 2.549530 2.977697 3.724414 4.442995 16 H 1.074225 2.977697 2.194082 4.020181 3.370975 11 12 13 14 15 11 H 0.000000 12 H 2.549495 0.000000 13 H 2.977569 1.809239 0.000000 14 H 3.724135 2.426652 3.048719 0.000000 15 H 4.954707 4.248424 3.761323 2.427058 0.000000 16 H 4.442885 3.761040 2.559400 3.048582 1.809088 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178890 1.206211 1.070755 2 6 0 0.415115 -0.000069 1.388214 3 6 0 -0.178890 -1.206083 1.072121 4 6 0 -0.178890 -1.206083 -1.072121 5 6 0 0.415115 -0.000069 -1.388214 6 6 0 -0.178890 1.206211 -1.070755 7 1 0 0.339528 2.124276 1.274765 8 1 0 -1.250291 1.279474 1.097041 9 1 0 1.476910 -0.000028 1.565121 10 1 0 -1.250217 -1.279927 1.096800 11 1 0 0.340056 -2.124148 1.274748 12 1 0 0.340056 -2.124148 -1.274748 13 1 0 -1.250217 -1.279927 -1.096800 14 1 0 1.476910 -0.000028 -1.565121 15 1 0 0.339528 2.124276 -1.274765 16 1 0 -1.250291 1.279474 -1.097041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345075 3.7568219 2.3803213 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8170563529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000042 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602797049 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416132 0.000156453 -0.000639088 2 6 -0.000226051 0.000051885 0.000862055 3 6 -0.000212729 -0.000112181 -0.000401931 4 6 -0.000331793 -0.000150119 -0.000294558 5 6 0.000804797 0.000380349 -0.000067573 6 6 -0.000672572 -0.000190447 0.000342715 7 1 -0.000086912 -0.000028381 0.000130169 8 1 -0.000088787 -0.000060741 0.000056797 9 1 0.000158373 0.000029106 -0.000040429 10 1 -0.000038848 -0.000026309 0.000036469 11 1 -0.000086802 -0.000062605 0.000145321 12 1 0.000161582 0.000016539 -0.000078675 13 1 0.000044836 0.000000356 -0.000038999 14 1 -0.000054816 -0.000038824 0.000151827 15 1 0.000135925 0.000042623 -0.000070787 16 1 0.000077666 -0.000007703 -0.000093312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862055 RMS 0.000268185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367255 RMS 0.000100815 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20458 0.00584 0.01405 0.01472 0.01921 Eigenvalues --- 0.01980 0.03583 0.04070 0.05259 0.06180 Eigenvalues --- 0.06249 0.06276 0.06412 0.06584 0.07236 Eigenvalues --- 0.07608 0.07858 0.08244 0.08275 0.08675 Eigenvalues --- 0.09713 0.10034 0.12393 0.14994 0.15015 Eigenvalues --- 0.15873 0.19230 0.22551 0.34417 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34486 Eigenvalues --- 0.34507 0.34598 0.35818 0.38513 0.40339 Eigenvalues --- 0.40703 0.454921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 1 0.61007 -0.55382 -0.17690 -0.17690 0.17566 R1 A1 A25 D5 D39 1 0.17566 0.11862 0.11862 0.09539 -0.09539 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 0.17566 0.00055 -0.20458 2 R2 -0.58247 -0.55382 0.00000 0.00584 3 R3 0.00412 -0.00390 0.00000 0.01405 4 R4 0.00304 -0.00292 -0.00027 0.01472 5 R5 -0.05316 -0.17690 0.00022 0.01921 6 R6 0.00002 0.02058 0.00000 0.01980 7 R7 0.58321 0.61007 0.00012 0.03583 8 R8 -0.00299 -0.00360 0.00000 0.04070 9 R9 -0.00408 -0.00712 0.00000 0.05259 10 R10 -0.05316 -0.17690 -0.00015 0.06180 11 R11 -0.00408 -0.00712 -0.00005 0.06249 12 R12 -0.00299 -0.00360 0.00000 0.06276 13 R13 0.05325 0.17566 0.00000 0.06412 14 R14 0.00002 0.02058 0.00000 0.06584 15 R15 0.00412 -0.00390 -0.00006 0.07236 16 R16 0.00304 -0.00292 0.00010 0.07608 17 A1 0.10966 0.11862 0.00000 0.07858 18 A2 -0.04418 -0.04692 -0.00003 0.08244 19 A3 -0.01442 -0.01370 0.00000 0.08275 20 A4 0.04298 -0.00963 0.00000 0.08675 21 A5 0.00068 0.04192 0.00000 0.09713 22 A6 -0.02079 -0.01654 0.00003 0.10034 23 A7 0.00005 -0.02283 0.00044 0.12393 24 A8 -0.00685 0.00725 0.00000 0.14994 25 A9 0.00688 0.00991 -0.00002 0.15015 26 A10 -0.11014 -0.07860 0.00000 0.15873 27 A11 0.01415 -0.02040 0.00000 0.19230 28 A12 0.04395 0.06088 0.00026 0.22551 29 A13 -0.00013 -0.07559 -0.00001 0.34417 30 A14 -0.04289 0.06499 0.00000 0.34436 31 A15 0.02061 0.00179 0.00000 0.34436 32 A16 -0.11014 -0.07860 -0.00001 0.34439 33 A17 -0.04289 0.06499 0.00000 0.34441 34 A18 -0.00013 -0.07559 0.00000 0.34441 35 A19 0.04395 0.06088 -0.00002 0.34486 36 A20 0.01415 -0.02040 0.00001 0.34507 37 A21 0.02061 0.00179 0.00000 0.34598 38 A22 0.00005 -0.02283 -0.00022 0.35818 39 A23 0.00688 0.00991 0.00000 0.38513 40 A24 -0.00685 0.00725 -0.00022 0.40339 41 A25 0.10966 0.11862 0.00000 0.40703 42 A26 0.04298 -0.00963 -0.00024 0.45492 43 A27 0.00068 0.04192 0.000001000.00000 44 A28 -0.04418 -0.04692 0.000001000.00000 45 A29 -0.01442 -0.01370 0.000001000.00000 46 A30 -0.02079 -0.01654 0.000001000.00000 47 D1 -0.05608 -0.02065 0.000001000.00000 48 D2 -0.05448 -0.03564 0.000001000.00000 49 D3 -0.16564 -0.06974 0.000001000.00000 50 D4 -0.16404 -0.08473 0.000001000.00000 51 D5 0.00539 0.09539 0.000001000.00000 52 D6 0.00700 0.08041 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01271 0.00876 0.000001000.00000 55 D9 0.00332 0.01739 0.000001000.00000 56 D10 0.01271 -0.00876 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01602 0.00863 0.000001000.00000 59 D13 -0.00332 -0.01739 0.000001000.00000 60 D14 -0.01602 -0.00863 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05513 -0.07914 0.000001000.00000 63 D17 0.00618 0.06425 0.000001000.00000 64 D18 -0.16498 -0.02480 0.000001000.00000 65 D19 -0.05397 -0.06362 0.000001000.00000 66 D20 0.00733 0.07977 0.000001000.00000 67 D21 -0.16383 -0.00928 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01277 0.06309 0.000001000.00000 70 D24 0.00330 0.05562 0.000001000.00000 71 D25 -0.00330 -0.05562 0.000001000.00000 72 D26 -0.01607 0.00747 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01277 -0.06309 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01607 -0.00747 0.000001000.00000 77 D31 0.05513 0.07914 0.000001000.00000 78 D32 0.05397 0.06362 0.000001000.00000 79 D33 0.16498 0.02480 0.000001000.00000 80 D34 0.16383 0.00928 0.000001000.00000 81 D35 -0.00618 -0.06425 0.000001000.00000 82 D36 -0.00733 -0.07977 0.000001000.00000 83 D37 0.05608 0.02065 0.000001000.00000 84 D38 0.16564 0.06974 0.000001000.00000 85 D39 -0.00539 -0.09539 0.000001000.00000 86 D40 0.05448 0.03564 0.000001000.00000 87 D41 0.16404 0.08473 0.000001000.00000 88 D42 -0.00700 -0.08041 0.000001000.00000 RFO step: Lambda0=1.485757212D-06 Lambda=-1.06599574D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180177 RMS(Int)= 0.00000555 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 ClnCor: largest displacement from symmetrization is 3.19D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00007 0.00000 -0.00057 -0.00057 2.61022 R2 4.04687 -0.00014 0.00000 -0.00239 -0.00239 4.04448 R3 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R4 2.02999 -0.00001 0.00000 0.00004 0.00004 2.03003 R5 2.60976 -0.00030 0.00000 0.00058 0.00058 2.61034 R6 2.03416 -0.00010 0.00000 0.00000 0.00000 2.03416 R7 4.05203 0.00037 0.00000 -0.00772 -0.00772 4.04431 R8 2.02985 0.00000 0.00000 0.00024 0.00024 2.03010 R9 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R10 2.60976 -0.00030 0.00000 0.00058 0.00058 2.61034 R11 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R12 2.02985 0.00000 0.00000 0.00024 0.00024 2.03010 R13 2.61079 0.00007 0.00000 -0.00057 -0.00057 2.61022 R14 2.03416 -0.00010 0.00000 0.00000 0.00000 2.03416 R15 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R16 2.02999 -0.00001 0.00000 0.00004 0.00004 2.03003 A1 1.80265 0.00009 0.00000 0.00178 0.00178 1.80443 A2 2.08889 -0.00006 0.00000 -0.00081 -0.00082 2.08807 A3 2.07458 -0.00001 0.00000 0.00022 0.00022 2.07480 A4 1.76193 0.00011 0.00000 0.00119 0.00120 1.76313 A5 1.59527 -0.00002 0.00000 -0.00042 -0.00042 1.59485 A6 2.00262 -0.00002 0.00000 -0.00074 -0.00074 2.00189 A7 2.12346 0.00011 0.00000 -0.00026 -0.00026 2.12320 A8 2.05086 -0.00007 0.00000 -0.00034 -0.00034 2.05052 A9 2.05096 -0.00008 0.00000 -0.00032 -0.00032 2.05063 A10 1.80173 0.00002 0.00000 0.00273 0.00273 1.80445 A11 2.07575 -0.00003 0.00000 -0.00192 -0.00192 2.07382 A12 2.08924 -0.00004 0.00000 -0.00060 -0.00062 2.08862 A13 1.59377 -0.00005 0.00000 0.00069 0.00069 1.59447 A14 1.76062 0.00017 0.00000 0.00418 0.00418 1.76481 A15 2.00300 0.00000 0.00000 -0.00141 -0.00142 2.00158 A16 1.80173 0.00002 0.00000 0.00273 0.00273 1.80445 A17 1.76062 0.00017 0.00000 0.00418 0.00418 1.76481 A18 1.59377 -0.00005 0.00000 0.00069 0.00069 1.59447 A19 2.08924 -0.00004 0.00000 -0.00060 -0.00062 2.08862 A20 2.07575 -0.00003 0.00000 -0.00192 -0.00192 2.07382 A21 2.00300 0.00000 0.00000 -0.00141 -0.00142 2.00158 A22 2.12346 0.00011 0.00000 -0.00026 -0.00026 2.12320 A23 2.05096 -0.00008 0.00000 -0.00032 -0.00032 2.05063 A24 2.05086 -0.00007 0.00000 -0.00034 -0.00034 2.05052 A25 1.80265 0.00009 0.00000 0.00178 0.00178 1.80443 A26 1.76193 0.00011 0.00000 0.00119 0.00120 1.76313 A27 1.59527 -0.00002 0.00000 -0.00042 -0.00042 1.59485 A28 2.08889 -0.00006 0.00000 -0.00081 -0.00082 2.08807 A29 2.07458 -0.00001 0.00000 0.00022 0.00022 2.07480 A30 2.00262 -0.00002 0.00000 -0.00074 -0.00074 2.00189 D1 -1.13522 0.00017 0.00000 0.00480 0.00480 -1.13042 D2 1.63830 0.00001 0.00000 0.00192 0.00192 1.64022 D3 -3.07350 -0.00001 0.00000 0.00245 0.00245 -3.07105 D4 -0.29998 -0.00016 0.00000 -0.00043 -0.00043 -0.30041 D5 0.59510 0.00019 0.00000 0.00544 0.00544 0.60054 D6 -2.91456 0.00004 0.00000 0.00255 0.00255 -2.91201 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.16997 -0.00001 0.00000 -0.00031 -0.00031 -2.17028 D9 2.09664 -0.00001 0.00000 0.00040 0.00040 2.09704 D10 2.16997 0.00001 0.00000 0.00031 0.00031 2.17028 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01657 0.00001 0.00000 0.00071 0.00071 -2.01586 D13 -2.09664 0.00001 0.00000 -0.00040 -0.00040 -2.09704 D14 2.01657 -0.00001 0.00000 -0.00071 -0.00071 2.01586 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13476 -0.00020 0.00000 -0.00433 -0.00433 1.13043 D17 -0.59362 -0.00015 0.00000 -0.00615 -0.00615 -0.59977 D18 3.07093 0.00001 0.00000 0.00250 0.00250 3.07343 D19 -1.63875 -0.00005 0.00000 -0.00144 -0.00144 -1.64018 D20 2.91606 0.00000 0.00000 -0.00326 -0.00326 2.91280 D21 0.29742 0.00016 0.00000 0.00539 0.00539 0.30281 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.16945 0.00004 0.00000 0.00215 0.00215 2.17160 D24 -2.09727 0.00004 0.00000 0.00135 0.00136 -2.09592 D25 2.09727 -0.00004 0.00000 -0.00135 -0.00136 2.09592 D26 -2.01646 0.00000 0.00000 0.00080 0.00080 -2.01566 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.16945 -0.00004 0.00000 -0.00215 -0.00215 -2.17160 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01646 0.00000 0.00000 -0.00080 -0.00080 2.01566 D31 -1.13476 0.00020 0.00000 0.00433 0.00433 -1.13043 D32 1.63875 0.00005 0.00000 0.00144 0.00144 1.64018 D33 -3.07093 -0.00001 0.00000 -0.00250 -0.00250 -3.07343 D34 -0.29742 -0.00016 0.00000 -0.00539 -0.00539 -0.30281 D35 0.59362 0.00015 0.00000 0.00615 0.00615 0.59977 D36 -2.91606 0.00000 0.00000 0.00326 0.00326 -2.91280 D37 1.13522 -0.00017 0.00000 -0.00480 -0.00480 1.13042 D38 3.07350 0.00001 0.00000 -0.00245 -0.00245 3.07105 D39 -0.59510 -0.00019 0.00000 -0.00544 -0.00544 -0.60054 D40 -1.63830 -0.00001 0.00000 -0.00192 -0.00192 -1.64022 D41 0.29998 0.00016 0.00000 0.00043 0.00043 0.30041 D42 2.91456 -0.00004 0.00000 -0.00255 -0.00255 2.91201 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.007577 0.001800 NO RMS Displacement 0.001801 0.001200 NO Predicted change in Energy=-4.585869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665322 -2.718236 -0.041662 2 6 0 -1.409228 -1.556897 0.034454 3 6 0 -0.878490 -0.388304 0.545125 4 6 0 0.668136 0.104505 -0.849636 5 6 0 0.599658 -0.916795 -1.777178 6 6 0 0.881368 -2.225406 -1.436480 7 1 0 -1.088240 -3.590487 -0.503839 8 1 0 0.057028 -2.922917 0.726659 9 1 0 -2.266497 -1.472833 -0.611088 10 1 0 -0.168850 -0.449857 1.349302 11 1 0 -1.463982 0.511849 0.531623 12 1 0 0.381889 1.100009 -1.133000 13 1 0 1.414529 0.054664 -0.078603 14 1 0 0.001768 -0.750083 -2.656630 15 1 0 0.755144 -3.003120 -2.166218 16 1 0 1.641056 -2.418189 -0.701831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381267 0.000000 3 C 2.412124 1.381332 0.000000 4 C 3.224717 2.803090 2.140157 0.000000 5 C 2.803102 2.779814 2.803090 1.381332 0.000000 6 C 2.140245 2.803102 3.224717 2.412124 1.381267 7 H 1.073913 2.127975 3.376136 4.105776 3.408668 8 H 1.074244 2.120157 2.707842 3.467484 3.253947 9 H 2.106903 1.076429 2.107035 3.340205 3.143850 10 H 2.706808 2.119647 1.074280 2.417270 3.253232 11 H 3.376383 2.128353 1.073899 2.572884 3.410308 12 H 4.106904 3.410308 2.572884 1.073899 2.128353 13 H 3.466427 3.253232 2.417270 1.074280 2.119647 14 H 3.340164 3.143850 3.340205 2.107035 1.076429 15 H 2.571502 3.408668 4.105776 3.376136 2.127975 16 H 2.417691 3.253947 3.467484 2.707842 2.120157 6 7 8 9 10 6 C 0.000000 7 H 2.571502 0.000000 8 H 2.417691 1.808705 0.000000 9 H 3.340164 2.425748 3.048127 0.000000 10 H 3.466427 3.760714 2.560221 3.047906 0.000000 11 H 4.106904 4.247649 3.761533 2.426681 1.808547 12 H 3.376383 4.955590 4.443849 3.729055 2.977788 13 H 2.706808 4.442049 3.370051 4.020788 2.191015 14 H 2.106903 3.726999 4.021306 3.138732 4.020788 15 H 1.073913 2.550798 2.977001 3.726999 4.442049 16 H 1.074244 2.977001 2.191912 4.021306 3.370051 11 12 13 14 15 11 H 0.000000 12 H 2.554239 0.000000 13 H 2.977788 1.808547 0.000000 14 H 3.729055 2.426681 3.047906 0.000000 15 H 4.955590 4.247649 3.760714 2.425748 0.000000 16 H 4.443849 3.761533 2.560221 3.048127 1.808705 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178382 1.206014 1.070123 2 6 0 0.414177 -0.000017 1.389907 3 6 0 -0.178382 -1.206110 1.070078 4 6 0 -0.178382 -1.206110 -1.070078 5 6 0 0.414177 -0.000017 -1.389907 6 6 0 -0.178382 1.206014 -1.070123 7 1 0 0.340456 2.123596 1.275399 8 1 0 -1.249719 1.280650 1.095956 9 1 0 1.475542 0.000058 1.569366 10 1 0 -1.249846 -1.279571 1.095507 11 1 0 0.339088 -2.124053 1.277120 12 1 0 0.339088 -2.124053 -1.277120 13 1 0 -1.249846 -1.279571 -1.095507 14 1 0 1.475542 0.000058 -1.569366 15 1 0 0.340456 2.123596 -1.275399 16 1 0 -1.249719 1.280650 -1.095956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366497 3.7577486 2.3803788 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8400065450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000080 Ang= 0.01 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602801398 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003026 -0.000129941 -0.000147224 2 6 -0.000155259 -0.000050740 0.000144993 3 6 0.000091353 0.000115341 0.000064232 4 6 0.000018050 0.000091984 0.000130337 5 6 0.000160371 0.000049831 -0.000139645 6 6 -0.000095296 -0.000159341 -0.000064014 7 1 -0.000027961 -0.000043379 0.000068613 8 1 -0.000014357 0.000021871 -0.000010428 9 1 0.000126210 0.000028932 -0.000052781 10 1 -0.000028749 0.000031441 -0.000003006 11 1 -0.000015341 0.000017831 -0.000039932 12 1 -0.000042865 0.000009061 -0.000015110 13 1 -0.000012016 0.000036773 -0.000018096 14 1 -0.000064963 -0.000031983 0.000119619 15 1 0.000080311 -0.000008880 -0.000029027 16 1 -0.000016463 0.000021200 -0.000008529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160371 RMS 0.000077388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157832 RMS 0.000050407 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 8 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 --- -0.20500 0.00583 0.01400 0.01576 0.01899 Eigenvalues --- 0.01982 0.03901 0.04074 0.05259 0.06224 Eigenvalues --- 0.06273 0.06275 0.06421 0.06596 0.07256 Eigenvalues --- 0.07601 0.07850 0.08236 0.08281 0.08684 Eigenvalues --- 0.09746 0.10044 0.12441 0.14981 0.15002 Eigenvalues --- 0.15906 0.19248 0.22526 0.34417 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34490 Eigenvalues --- 0.34515 0.34598 0.35832 0.38516 0.40364 Eigenvalues --- 0.40707 0.458641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 1 0.59125 -0.58201 -0.17751 -0.17751 0.17661 R1 A1 A25 D5 D39 1 0.17661 0.11808 0.11808 0.09719 -0.09719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.17661 -0.00009 -0.20500 2 R2 -0.58304 -0.58201 0.00000 0.00583 3 R3 0.00409 -0.00380 0.00000 0.01400 4 R4 0.00301 -0.00193 -0.00002 0.01576 5 R5 -0.05320 -0.17751 0.00005 0.01899 6 R6 -0.00001 0.02092 0.00000 0.01982 7 R7 0.58279 0.59125 -0.00012 0.03901 8 R8 -0.00302 -0.00323 0.00000 0.04074 9 R9 -0.00411 -0.00700 0.00000 0.05259 10 R10 -0.05320 -0.17751 -0.00004 0.06224 11 R11 -0.00411 -0.00700 -0.00003 0.06273 12 R12 -0.00302 -0.00323 0.00000 0.06275 13 R13 0.05317 0.17661 0.00000 0.06421 14 R14 -0.00001 0.02092 0.00000 0.06596 15 R15 0.00409 -0.00380 0.00001 0.07256 16 R16 0.00301 -0.00193 0.00004 0.07601 17 A1 0.11001 0.11808 0.00000 0.07850 18 A2 -0.04446 -0.04595 0.00004 0.08236 19 A3 -0.01452 -0.01860 0.00000 0.08281 20 A4 0.04302 -0.01075 0.00000 0.08684 21 A5 0.00031 0.05145 -0.00002 0.09746 22 A6 -0.02087 -0.01695 0.00002 0.10044 23 A7 -0.00003 -0.03124 0.00014 0.12441 24 A8 -0.00680 0.01148 0.00000 0.14981 25 A9 0.00680 0.01248 -0.00002 0.15002 26 A10 -0.10985 -0.08065 0.00000 0.15906 27 A11 0.01453 -0.01455 0.00000 0.19248 28 A12 0.04464 0.05680 0.00026 0.22526 29 A13 -0.00055 -0.05886 0.00000 0.34417 30 A14 -0.04297 0.04578 0.00000 0.34436 31 A15 0.02092 0.00368 0.00000 0.34436 32 A16 -0.10985 -0.08065 -0.00001 0.34439 33 A17 -0.04297 0.04578 0.00000 0.34441 34 A18 -0.00055 -0.05886 0.00000 0.34441 35 A19 0.04464 0.05680 -0.00002 0.34490 36 A20 0.01453 -0.01455 -0.00004 0.34515 37 A21 0.02092 0.00368 0.00000 0.34598 38 A22 -0.00003 -0.03124 -0.00014 0.35832 39 A23 0.00680 0.01248 0.00000 0.38516 40 A24 -0.00680 0.01148 0.00003 0.40364 41 A25 0.11001 0.11808 0.00000 0.40707 42 A26 0.04302 -0.01075 0.00029 0.45864 43 A27 0.00031 0.05145 0.000001000.00000 44 A28 -0.04446 -0.04595 0.000001000.00000 45 A29 -0.01452 -0.01860 0.000001000.00000 46 A30 -0.02087 -0.01695 0.000001000.00000 47 D1 -0.05536 -0.02833 0.000001000.00000 48 D2 -0.05406 -0.04737 0.000001000.00000 49 D3 -0.16504 -0.07603 0.000001000.00000 50 D4 -0.16375 -0.09507 0.000001000.00000 51 D5 0.00590 0.09719 0.000001000.00000 52 D6 0.00720 0.07815 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01295 0.00814 0.000001000.00000 55 D9 0.00324 0.01511 0.000001000.00000 56 D10 0.01295 -0.00813 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01619 0.00698 0.000001000.00000 59 D13 -0.00324 -0.01511 0.000001000.00000 60 D14 -0.01619 -0.00698 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05567 -0.07203 0.000001000.00000 63 D17 0.00561 0.05072 0.000001000.00000 64 D18 -0.16527 -0.04466 0.000001000.00000 65 D19 -0.05422 -0.05279 0.000001000.00000 66 D20 0.00707 0.06997 0.000001000.00000 67 D21 -0.16382 -0.02541 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01301 0.04969 0.000001000.00000 70 D24 0.00318 0.04548 0.000001000.00000 71 D25 -0.00318 -0.04548 0.000001000.00000 72 D26 -0.01619 0.00421 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01301 -0.04969 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01619 -0.00421 0.000001000.00000 77 D31 0.05567 0.07203 0.000001000.00000 78 D32 0.05422 0.05279 0.000001000.00000 79 D33 0.16527 0.04466 0.000001000.00000 80 D34 0.16382 0.02541 0.000001000.00000 81 D35 -0.00561 -0.05072 0.000001000.00000 82 D36 -0.00707 -0.06997 0.000001000.00000 83 D37 0.05536 0.02833 0.000001000.00000 84 D38 0.16504 0.07603 0.000001000.00000 85 D39 -0.00590 -0.09719 0.000001000.00000 86 D40 0.05406 0.04737 0.000001000.00000 87 D41 0.16375 0.09507 0.000001000.00000 88 D42 -0.00720 -0.07815 0.000001000.00000 RFO step: Lambda0=4.046081435D-08 Lambda=-1.31964718D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055398 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 7.99D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61022 0.00012 0.00000 0.00049 0.00049 2.61071 R2 4.04448 0.00007 0.00000 -0.00072 -0.00072 4.04376 R3 2.02940 0.00002 0.00000 0.00004 0.00004 2.02944 R4 2.03003 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R5 2.61034 0.00016 0.00000 0.00032 0.00032 2.61066 R6 2.03416 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R7 4.04431 -0.00003 0.00000 -0.00036 -0.00036 4.04395 R8 2.03010 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R9 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R10 2.61034 0.00016 0.00000 0.00032 0.00032 2.61066 R11 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R12 2.03010 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R13 2.61022 0.00012 0.00000 0.00049 0.00049 2.61071 R14 2.03416 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R15 2.02940 0.00002 0.00000 0.00004 0.00004 2.02944 R16 2.03003 -0.00002 0.00000 -0.00005 -0.00005 2.02997 A1 1.80443 -0.00004 0.00000 -0.00001 -0.00001 1.80442 A2 2.08807 0.00001 0.00000 0.00014 0.00014 2.08822 A3 2.07480 -0.00002 0.00000 -0.00029 -0.00029 2.07450 A4 1.76313 0.00005 0.00000 0.00030 0.00030 1.76342 A5 1.59485 0.00002 0.00000 0.00037 0.00037 1.59521 A6 2.00189 -0.00001 0.00000 -0.00019 -0.00019 2.00170 A7 2.12320 0.00016 0.00000 0.00032 0.00032 2.12352 A8 2.05052 -0.00009 0.00000 -0.00038 -0.00038 2.05014 A9 2.05063 -0.00008 0.00000 -0.00037 -0.00037 2.05026 A10 1.80445 -0.00003 0.00000 -0.00007 -0.00007 1.80438 A11 2.07382 0.00003 0.00000 0.00027 0.00027 2.07410 A12 2.08862 -0.00002 0.00000 -0.00015 -0.00015 2.08847 A13 1.59447 0.00002 0.00000 0.00043 0.00043 1.59490 A14 1.76481 -0.00001 0.00000 -0.00039 -0.00039 1.76442 A15 2.00158 0.00000 0.00000 -0.00009 -0.00009 2.00149 A16 1.80445 -0.00003 0.00000 -0.00007 -0.00007 1.80438 A17 1.76481 -0.00001 0.00000 -0.00039 -0.00039 1.76442 A18 1.59447 0.00002 0.00000 0.00043 0.00043 1.59490 A19 2.08862 -0.00002 0.00000 -0.00015 -0.00015 2.08847 A20 2.07382 0.00003 0.00000 0.00027 0.00027 2.07410 A21 2.00158 0.00000 0.00000 -0.00009 -0.00009 2.00149 A22 2.12320 0.00016 0.00000 0.00032 0.00032 2.12352 A23 2.05063 -0.00008 0.00000 -0.00037 -0.00037 2.05026 A24 2.05052 -0.00009 0.00000 -0.00038 -0.00038 2.05014 A25 1.80443 -0.00004 0.00000 -0.00001 -0.00001 1.80442 A26 1.76313 0.00005 0.00000 0.00030 0.00030 1.76342 A27 1.59485 0.00002 0.00000 0.00037 0.00037 1.59521 A28 2.08807 0.00001 0.00000 0.00014 0.00014 2.08822 A29 2.07480 -0.00002 0.00000 -0.00029 -0.00029 2.07450 A30 2.00189 -0.00001 0.00000 -0.00019 -0.00019 2.00170 D1 -1.13042 0.00002 0.00000 0.00007 0.00007 -1.13035 D2 1.64022 -0.00003 0.00000 -0.00131 -0.00131 1.63891 D3 -3.07105 -0.00002 0.00000 -0.00035 -0.00035 -3.07140 D4 -0.30041 -0.00007 0.00000 -0.00174 -0.00174 -0.30215 D5 0.60054 0.00001 0.00000 0.00040 0.00040 0.60094 D6 -2.91201 -0.00004 0.00000 -0.00098 -0.00098 -2.91299 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17028 -0.00002 0.00000 -0.00028 -0.00028 -2.17056 D9 2.09704 -0.00002 0.00000 -0.00020 -0.00020 2.09684 D10 2.17028 0.00002 0.00000 0.00028 0.00028 2.17056 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01586 0.00000 0.00000 0.00007 0.00007 -2.01579 D13 -2.09704 0.00002 0.00000 0.00020 0.00020 -2.09684 D14 2.01586 0.00000 0.00000 -0.00007 -0.00007 2.01579 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13043 -0.00001 0.00000 -0.00010 -0.00010 1.13033 D17 -0.59977 -0.00003 0.00000 -0.00066 -0.00066 -0.60044 D18 3.07343 -0.00005 0.00000 -0.00071 -0.00071 3.07272 D19 -1.64018 0.00004 0.00000 0.00129 0.00129 -1.63890 D20 2.91280 0.00002 0.00000 0.00072 0.00072 2.91352 D21 0.30281 0.00000 0.00000 0.00068 0.00068 0.30349 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17160 -0.00003 0.00000 -0.00036 -0.00036 2.17125 D24 -2.09592 -0.00003 0.00000 -0.00040 -0.00040 -2.09632 D25 2.09592 0.00003 0.00000 0.00040 0.00040 2.09632 D26 -2.01566 0.00000 0.00000 0.00004 0.00004 -2.01562 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17160 0.00003 0.00000 0.00036 0.00036 -2.17125 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01566 0.00000 0.00000 -0.00004 -0.00004 2.01562 D31 -1.13043 0.00001 0.00000 0.00010 0.00010 -1.13033 D32 1.64018 -0.00004 0.00000 -0.00129 -0.00129 1.63890 D33 -3.07343 0.00005 0.00000 0.00071 0.00071 -3.07272 D34 -0.30281 0.00000 0.00000 -0.00068 -0.00068 -0.30349 D35 0.59977 0.00003 0.00000 0.00066 0.00066 0.60044 D36 -2.91280 -0.00002 0.00000 -0.00072 -0.00072 -2.91352 D37 1.13042 -0.00002 0.00000 -0.00007 -0.00007 1.13035 D38 3.07105 0.00002 0.00000 0.00035 0.00035 3.07140 D39 -0.60054 -0.00001 0.00000 -0.00040 -0.00040 -0.60094 D40 -1.64022 0.00003 0.00000 0.00131 0.00131 -1.63891 D41 0.30041 0.00007 0.00000 0.00174 0.00174 0.30215 D42 2.91201 0.00004 0.00000 0.00098 0.00098 2.91299 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002031 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-6.395707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665191 -2.718549 -0.041919 2 6 0 -1.409012 -1.556863 0.034475 3 6 0 -0.878312 -0.388095 0.545250 4 6 0 0.668176 0.104671 -0.849387 5 6 0 0.599658 -0.916830 -1.776961 6 6 0 0.881224 -2.225807 -1.436489 7 1 0 -1.088327 -3.590843 -0.503868 8 1 0 0.056853 -2.923389 0.726608 9 1 0 -2.265475 -1.472364 -0.612015 10 1 0 -0.169100 -0.449287 1.349793 11 1 0 -1.463798 0.512097 0.531152 12 1 0 0.381355 1.100028 -1.132823 13 1 0 1.414813 0.055404 -0.078593 14 1 0 0.000694 -0.750283 -2.655666 15 1 0 0.755238 -3.003418 -2.166412 16 1 0 1.641173 -2.418568 -0.702146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381528 0.000000 3 C 2.412718 1.381504 0.000000 4 C 3.224972 2.802966 2.139966 0.000000 5 C 2.802928 2.779514 2.802966 1.381504 0.000000 6 C 2.139865 2.802928 3.224972 2.412718 1.381528 7 H 1.073936 2.128315 3.376737 4.106277 3.408871 8 H 1.074216 2.120188 2.708346 3.467942 3.254040 9 H 2.106869 1.076391 2.106922 3.339116 3.142404 10 H 2.707863 2.119946 1.074252 2.417497 3.253641 11 H 3.376871 2.128447 1.073935 2.572391 3.409849 12 H 4.106928 3.409849 2.572391 1.073935 2.128447 13 H 3.467358 3.253641 2.417497 1.074252 2.119946 14 H 3.339034 3.142404 3.339116 2.106922 1.076391 15 H 2.571427 3.408871 4.106277 3.376737 2.128315 16 H 2.417685 3.254040 3.467942 2.708346 2.120188 6 7 8 9 10 6 C 0.000000 7 H 2.571427 0.000000 8 H 2.417685 1.808592 0.000000 9 H 3.339034 2.425969 3.048047 0.000000 10 H 3.467358 3.761704 2.561366 3.047977 0.000000 11 H 4.106928 4.248101 3.762066 2.426438 1.808501 12 H 3.376871 4.955786 4.444172 3.727485 2.977710 13 H 2.707863 4.443161 3.371292 4.020340 2.191753 14 H 2.106869 3.726256 4.020612 3.135830 4.020340 15 H 1.073936 2.551049 2.977199 3.726256 4.443161 16 H 1.074216 2.977199 2.192317 4.020612 3.371292 11 12 13 14 15 11 H 0.000000 12 H 2.553245 0.000000 13 H 2.977710 1.808501 0.000000 14 H 3.727485 2.426438 3.047977 0.000000 15 H 4.955786 4.248101 3.761704 2.425969 0.000000 16 H 4.444172 3.762066 2.561366 3.048047 1.808592 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691903 1.004167 1.069932 2 6 0 0.371686 0.182516 1.389757 3 6 0 0.371686 -1.161470 1.069983 4 6 0 0.371686 -1.161470 -1.069983 5 6 0 0.371686 0.182516 -1.389757 6 6 0 -0.691903 1.004167 -1.069932 7 1 0 -0.630801 2.056468 1.275524 8 1 0 -1.686382 0.598873 1.096158 9 1 0 1.324493 0.650530 1.567915 10 1 0 -0.557340 -1.700226 1.095876 11 1 0 1.241213 -1.756920 1.276623 12 1 0 1.241213 -1.756920 -1.276623 13 1 0 -0.557340 -1.700226 -1.095876 14 1 0 1.324493 0.650530 -1.567915 15 1 0 -0.630801 2.056468 -1.275524 16 1 0 -1.686382 0.598873 -1.096158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349093 3.7587163 2.3802563 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8297358262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974055 0.000000 0.000000 -0.226310 Ang= -26.16 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602802197 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051937 0.000073029 -0.000088007 2 6 0.000003296 -0.000046006 0.000128196 3 6 -0.000013557 -0.000058879 0.000001198 4 6 0.000021327 -0.000047764 -0.000030262 5 6 0.000135918 -0.000003748 0.000008596 6 6 -0.000104892 0.000056156 -0.000040253 7 1 -0.000034936 -0.000001670 0.000043166 8 1 0.000013139 0.000008881 0.000012548 9 1 0.000058287 0.000018577 -0.000027222 10 1 -0.000000675 0.000006127 0.000001748 11 1 -0.000013813 -0.000012866 -0.000035378 12 1 -0.000028427 -0.000017523 -0.000022199 13 1 -0.000000363 0.000006227 0.000001466 14 1 -0.000034418 -0.000010963 0.000056381 15 1 0.000042770 0.000023090 -0.000026910 16 1 0.000008279 0.000007332 0.000016931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135918 RMS 0.000044543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095663 RMS 0.000025461 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 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20125 0.00583 0.01282 0.01401 0.01715 Eigenvalues --- 0.01983 0.03274 0.04074 0.05261 0.06139 Eigenvalues --- 0.06177 0.06273 0.06422 0.06597 0.07261 Eigenvalues --- 0.07552 0.07850 0.08214 0.08281 0.08682 Eigenvalues --- 0.09746 0.10110 0.11176 0.14975 0.14993 Eigenvalues --- 0.15906 0.19251 0.21898 0.34416 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34496 Eigenvalues --- 0.34537 0.34598 0.35633 0.38515 0.40348 Eigenvalues --- 0.40708 0.468011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 1 0.60585 -0.56827 -0.17887 -0.17887 0.17545 R1 A1 A25 D5 D39 1 0.17545 0.11682 0.11682 0.09483 -0.09483 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.17545 -0.00002 -0.20125 2 R2 -0.58299 -0.56827 0.00000 0.00583 3 R3 0.00410 -0.00384 -0.00008 0.01282 4 R4 0.00301 -0.00157 0.00000 0.01401 5 R5 -0.05319 -0.17887 0.00000 0.01715 6 R6 0.00000 0.02050 0.00000 0.01983 7 R7 0.58288 0.60585 -0.00005 0.03274 8 R8 -0.00302 -0.00300 0.00000 0.04074 9 R9 -0.00410 -0.00707 0.00000 0.05261 10 R10 -0.05319 -0.17887 -0.00001 0.06139 11 R11 -0.00410 -0.00707 -0.00001 0.06177 12 R12 -0.00302 -0.00300 0.00000 0.06273 13 R13 0.05318 0.17545 0.00000 0.06422 14 R14 0.00000 0.02050 0.00000 0.06597 15 R15 0.00410 -0.00384 0.00000 0.07261 16 R16 0.00301 -0.00157 0.00002 0.07552 17 A1 0.10995 0.11682 0.00000 0.07850 18 A2 -0.04450 -0.04678 0.00001 0.08214 19 A3 -0.01456 -0.01641 0.00000 0.08281 20 A4 0.04303 -0.01299 0.00000 0.08682 21 A5 0.00036 0.04998 -0.00001 0.09746 22 A6 -0.02090 -0.01578 -0.00001 0.10110 23 A7 -0.00001 -0.02726 0.00010 0.11176 24 A8 -0.00678 0.00984 0.00000 0.14975 25 A9 0.00679 0.01140 0.00000 0.14993 26 A10 -0.10988 -0.08203 0.00000 0.15906 27 A11 0.01456 -0.01556 0.00000 0.19251 28 A12 0.04460 0.05751 0.00008 0.21898 29 A13 -0.00047 -0.06188 0.00000 0.34416 30 A14 -0.04301 0.05109 0.00000 0.34436 31 A15 0.02092 0.00343 0.00000 0.34436 32 A16 -0.10988 -0.08203 0.00001 0.34440 33 A17 -0.04301 0.05109 0.00000 0.34441 34 A18 -0.00047 -0.06188 0.00000 0.34441 35 A19 0.04460 0.05751 0.00001 0.34496 36 A20 0.01456 -0.01556 0.00001 0.34537 37 A21 0.02092 0.00343 0.00000 0.34598 38 A22 -0.00001 -0.02726 -0.00005 0.35633 39 A23 0.00679 0.01140 0.00000 0.38515 40 A24 -0.00678 0.00984 0.00000 0.40348 41 A25 0.10995 0.11682 0.00000 0.40708 42 A26 0.04303 -0.01299 -0.00017 0.46801 43 A27 0.00036 0.04998 0.000001000.00000 44 A28 -0.04450 -0.04678 0.000001000.00000 45 A29 -0.01456 -0.01641 0.000001000.00000 46 A30 -0.02090 -0.01578 0.000001000.00000 47 D1 -0.05542 -0.02888 0.000001000.00000 48 D2 -0.05407 -0.04427 0.000001000.00000 49 D3 -0.16510 -0.07254 0.000001000.00000 50 D4 -0.16376 -0.08793 0.000001000.00000 51 D5 0.00582 0.09483 0.000001000.00000 52 D6 0.00716 0.07944 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01295 0.01045 0.000001000.00000 55 D9 0.00324 0.01682 0.000001000.00000 56 D10 0.01295 -0.01045 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01619 0.00637 0.000001000.00000 59 D13 -0.00324 -0.01682 0.000001000.00000 60 D14 -0.01619 -0.00637 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05556 -0.07151 0.000001000.00000 63 D17 0.00569 0.05605 0.000001000.00000 64 D18 -0.16520 -0.03815 0.000001000.00000 65 D19 -0.05415 -0.05580 0.000001000.00000 66 D20 0.00711 0.07176 0.000001000.00000 67 D21 -0.16379 -0.02244 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01299 0.05218 0.000001000.00000 70 D24 0.00320 0.04769 0.000001000.00000 71 D25 -0.00320 -0.04769 0.000001000.00000 72 D26 -0.01619 0.00450 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01299 -0.05218 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01619 -0.00450 0.000001000.00000 77 D31 0.05556 0.07151 0.000001000.00000 78 D32 0.05415 0.05580 0.000001000.00000 79 D33 0.16520 0.03815 0.000001000.00000 80 D34 0.16379 0.02244 0.000001000.00000 81 D35 -0.00569 -0.05605 0.000001000.00000 82 D36 -0.00711 -0.07176 0.000001000.00000 83 D37 0.05542 0.02888 0.000001000.00000 84 D38 0.16510 0.07254 0.000001000.00000 85 D39 -0.00582 -0.09483 0.000001000.00000 86 D40 0.05407 0.04427 0.000001000.00000 87 D41 0.16376 0.08793 0.000001000.00000 88 D42 -0.00716 -0.07944 0.000001000.00000 RFO step: Lambda0=2.260332588D-09 Lambda=-7.41257382D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056239 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 3.02D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 -0.00010 0.00000 -0.00023 -0.00023 2.61048 R2 4.04376 0.00004 0.00000 -0.00058 -0.00058 4.04318 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R4 2.02997 0.00002 0.00000 0.00011 0.00011 2.03008 R5 2.61066 -0.00008 0.00000 -0.00029 -0.00029 2.61037 R6 2.03408 -0.00003 0.00000 -0.00005 -0.00005 2.03403 R7 4.04395 0.00001 0.00000 -0.00058 -0.00058 4.04337 R8 2.03004 0.00000 0.00000 0.00000 0.00000 2.03005 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R10 2.61066 -0.00008 0.00000 -0.00029 -0.00029 2.61037 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.03004 0.00000 0.00000 0.00000 0.00000 2.03005 R13 2.61071 -0.00010 0.00000 -0.00023 -0.00023 2.61048 R14 2.03408 -0.00003 0.00000 -0.00005 -0.00005 2.03403 R15 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R16 2.02997 0.00002 0.00000 0.00011 0.00011 2.03008 A1 1.80442 0.00000 0.00000 0.00008 0.00008 1.80449 A2 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08809 A3 2.07450 0.00000 0.00000 -0.00023 -0.00023 2.07428 A4 1.76342 0.00004 0.00000 0.00058 0.00058 1.76400 A5 1.59521 0.00000 0.00000 0.00013 0.00013 1.59534 A6 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00166 A7 2.12352 0.00004 0.00000 0.00011 0.00011 2.12362 A8 2.05014 -0.00002 0.00000 -0.00028 -0.00028 2.04986 A9 2.05026 -0.00002 0.00000 -0.00042 -0.00042 2.04984 A10 1.80438 0.00000 0.00000 0.00008 0.00008 1.80447 A11 2.07410 0.00002 0.00000 0.00028 0.00028 2.07437 A12 2.08847 -0.00002 0.00000 -0.00042 -0.00042 2.08805 A13 1.59490 0.00000 0.00000 0.00040 0.00040 1.59530 A14 1.76442 0.00000 0.00000 -0.00038 -0.00038 1.76404 A15 2.00149 0.00001 0.00000 0.00012 0.00012 2.00161 A16 1.80438 0.00000 0.00000 0.00008 0.00008 1.80447 A17 1.76442 0.00000 0.00000 -0.00038 -0.00038 1.76404 A18 1.59490 0.00000 0.00000 0.00040 0.00040 1.59530 A19 2.08847 -0.00002 0.00000 -0.00042 -0.00042 2.08805 A20 2.07410 0.00002 0.00000 0.00028 0.00028 2.07437 A21 2.00149 0.00001 0.00000 0.00012 0.00012 2.00161 A22 2.12352 0.00004 0.00000 0.00011 0.00011 2.12362 A23 2.05026 -0.00002 0.00000 -0.00042 -0.00042 2.04984 A24 2.05014 -0.00002 0.00000 -0.00028 -0.00028 2.04986 A25 1.80442 0.00000 0.00000 0.00008 0.00008 1.80449 A26 1.76342 0.00004 0.00000 0.00058 0.00058 1.76400 A27 1.59521 0.00000 0.00000 0.00013 0.00013 1.59534 A28 2.08822 -0.00001 0.00000 -0.00013 -0.00013 2.08809 A29 2.07450 0.00000 0.00000 -0.00023 -0.00023 2.07428 A30 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00166 D1 -1.13035 0.00002 0.00000 0.00023 0.00023 -1.13012 D2 1.63891 -0.00001 0.00000 -0.00165 -0.00165 1.63725 D3 -3.07140 -0.00002 0.00000 -0.00048 -0.00048 -3.07189 D4 -0.30215 -0.00005 0.00000 -0.00236 -0.00236 -0.30451 D5 0.60094 0.00001 0.00000 0.00035 0.00035 0.60129 D6 -2.91299 -0.00002 0.00000 -0.00153 -0.00153 -2.91452 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17056 0.00000 0.00000 -0.00013 -0.00013 -2.17069 D9 2.09684 -0.00001 0.00000 -0.00019 -0.00019 2.09665 D10 2.17056 0.00000 0.00000 0.00013 0.00013 2.17069 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01579 -0.00001 0.00000 -0.00006 -0.00006 -2.01585 D13 -2.09684 0.00001 0.00000 0.00019 0.00019 -2.09665 D14 2.01579 0.00001 0.00000 0.00006 0.00006 2.01585 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13033 -0.00002 0.00000 -0.00022 -0.00022 1.13010 D17 -0.60044 -0.00002 0.00000 -0.00084 -0.00084 -0.60128 D18 3.07272 -0.00003 0.00000 -0.00084 -0.00084 3.07188 D19 -1.63890 0.00001 0.00000 0.00163 0.00163 -1.63727 D20 2.91352 0.00001 0.00000 0.00101 0.00101 2.91453 D21 0.30349 0.00000 0.00000 0.00101 0.00101 0.30451 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17125 -0.00003 0.00000 -0.00059 -0.00059 2.17066 D24 -2.09632 -0.00002 0.00000 -0.00042 -0.00042 -2.09673 D25 2.09632 0.00002 0.00000 0.00042 0.00042 2.09673 D26 -2.01562 -0.00001 0.00000 -0.00017 -0.00017 -2.01579 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17125 0.00003 0.00000 0.00059 0.00059 -2.17066 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.00017 0.00017 2.01579 D31 -1.13033 0.00002 0.00000 0.00022 0.00022 -1.13010 D32 1.63890 -0.00001 0.00000 -0.00163 -0.00163 1.63727 D33 -3.07272 0.00003 0.00000 0.00084 0.00084 -3.07188 D34 -0.30349 0.00000 0.00000 -0.00101 -0.00101 -0.30451 D35 0.60044 0.00002 0.00000 0.00084 0.00084 0.60128 D36 -2.91352 -0.00001 0.00000 -0.00101 -0.00101 -2.91453 D37 1.13035 -0.00002 0.00000 -0.00023 -0.00023 1.13012 D38 3.07140 0.00002 0.00000 0.00048 0.00048 3.07189 D39 -0.60094 -0.00001 0.00000 -0.00035 -0.00035 -0.60129 D40 -1.63891 0.00001 0.00000 0.00165 0.00165 -1.63725 D41 0.30215 0.00005 0.00000 0.00236 0.00236 0.30451 D42 2.91299 0.00002 0.00000 0.00153 0.00153 2.91452 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002249 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-3.694781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665139 -2.718504 -0.042081 2 6 0 -1.408788 -1.556874 0.034598 3 6 0 -0.878056 -0.388248 0.545243 4 6 0 0.668210 0.104447 -0.849193 5 6 0 0.599767 -0.916878 -1.776735 6 6 0 0.881054 -2.225832 -1.436451 7 1 0 -1.088742 -3.590785 -0.503612 8 1 0 0.056842 -2.923419 0.726566 9 1 0 -2.264305 -1.471793 -0.613022 10 1 0 -0.169217 -0.449126 1.350143 11 1 0 -1.463615 0.511884 0.530430 12 1 0 0.380738 1.099560 -1.132824 13 1 0 1.415094 0.055691 -0.078603 14 1 0 -0.000496 -0.750464 -2.654545 15 1 0 0.755479 -3.003151 -2.166747 16 1 0 1.641143 -2.418605 -0.702171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381404 0.000000 3 C 2.412546 1.381348 0.000000 4 C 3.224639 2.802676 2.139658 0.000000 5 C 2.802654 2.779356 2.802676 1.381348 0.000000 6 C 2.139558 2.802654 3.224639 2.412546 1.381404 7 H 1.073930 2.128119 3.376496 4.106220 3.409059 8 H 1.074274 2.119985 2.708136 3.467673 3.253842 9 H 2.106560 1.076365 2.106499 3.337657 3.140871 10 H 2.708192 2.119976 1.074254 2.417603 3.253843 11 H 3.376499 2.128055 1.073936 2.571778 3.409094 12 H 4.106238 3.409094 2.571778 1.073936 2.128055 13 H 3.467688 3.253843 2.417603 1.074254 2.119976 14 H 3.337649 3.140871 3.337657 2.106499 1.076365 15 H 2.571650 3.409059 4.106220 3.376496 2.128119 16 H 2.417560 3.253842 3.467673 2.708136 2.119985 6 7 8 9 10 6 C 0.000000 7 H 2.571650 0.000000 8 H 2.417560 1.808612 0.000000 9 H 3.337649 2.425705 3.047858 0.000000 10 H 3.467688 3.761908 2.561655 3.047829 0.000000 11 H 4.106238 4.247548 3.761857 2.425606 1.808573 12 H 3.376499 4.955261 4.443714 3.725360 2.977583 13 H 2.708192 4.443717 3.371682 4.019551 2.192304 14 H 2.106560 3.725347 4.019568 3.132565 4.019551 15 H 1.073930 2.551957 2.977534 3.725347 4.443717 16 H 1.074274 2.977534 2.192290 4.019568 3.371682 11 12 13 14 15 11 H 0.000000 12 H 2.552139 0.000000 13 H 2.977583 1.808573 0.000000 14 H 3.725360 2.425606 3.047829 0.000000 15 H 4.955261 4.247548 3.761908 2.425705 0.000000 16 H 4.443714 3.761857 2.561655 3.047858 1.808612 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178360 1.206284 1.069779 2 6 0 0.413912 -0.000014 1.389678 3 6 0 -0.178360 -1.206262 1.069829 4 6 0 -0.178360 -1.206262 -1.069829 5 6 0 0.413912 -0.000014 -1.389678 6 6 0 -0.178360 1.206284 -1.069779 7 1 0 0.340283 2.123789 1.275978 8 1 0 -1.249721 1.280804 1.096145 9 1 0 1.475690 -0.000032 1.566283 10 1 0 -1.249698 -1.280851 1.096152 11 1 0 0.340293 -2.123759 1.276070 12 1 0 0.340293 -2.123759 -1.276070 13 1 0 -1.249698 -1.280851 -1.096152 14 1 0 1.475690 -0.000032 -1.566283 15 1 0 0.340283 2.123789 -1.275978 16 1 0 -1.249721 1.280804 -1.096145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355542 3.7596497 2.3807489 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8497544348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974069 0.000000 0.000000 0.226251 Ang= 26.15 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602802391 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033795 -0.000074071 0.000014435 2 6 -0.000020459 -0.000001270 -0.000064552 3 6 -0.000016339 0.000080249 0.000073658 4 6 0.000043400 0.000099284 0.000019784 5 6 -0.000059471 -0.000013700 -0.000029371 6 6 0.000036745 -0.000073131 0.000011774 7 1 0.000000731 -0.000007561 0.000000708 8 1 -0.000012704 -0.000006972 -0.000010326 9 1 -0.000027270 -0.000010442 0.000022052 10 1 0.000000878 0.000001534 -0.000001891 11 1 0.000005684 0.000007162 -0.000001902 12 1 -0.000004429 0.000003940 0.000007217 13 1 -0.000002331 0.000000512 0.000001003 14 1 0.000025461 0.000006360 -0.000025500 15 1 0.000003150 -0.000006790 -0.000001474 16 1 -0.000006841 -0.000005104 -0.000015613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099284 RMS 0.000032509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105362 RMS 0.000022522 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 8 9 10 11 12 13 14 15 16 17 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 --- -0.20008 0.00583 0.01401 0.01485 0.01682 Eigenvalues --- 0.01985 0.03067 0.04075 0.05262 0.06109 Eigenvalues --- 0.06272 0.06370 0.06423 0.06597 0.07253 Eigenvalues --- 0.07516 0.07850 0.08201 0.08280 0.08682 Eigenvalues --- 0.09565 0.09774 0.10221 0.14967 0.14984 Eigenvalues --- 0.15907 0.19253 0.21490 0.34417 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34498 Eigenvalues --- 0.34540 0.34598 0.35493 0.38515 0.40339 Eigenvalues --- 0.40708 0.468251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 1 0.60236 -0.57298 -0.17907 -0.17907 0.17587 R1 A1 A25 D5 D39 1 0.17587 0.11690 0.11690 0.09770 -0.09770 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.17587 0.00001 -0.20008 2 R2 -0.58293 -0.57298 0.00000 0.00583 3 R3 0.00410 -0.00379 0.00000 0.01401 4 R4 0.00301 -0.00119 -0.00004 0.01485 5 R5 -0.05318 -0.17907 0.00000 0.01682 6 R6 0.00000 0.02053 0.00000 0.01985 7 R7 0.58295 0.60236 0.00000 0.03067 8 R8 -0.00301 -0.00267 0.00000 0.04075 9 R9 -0.00410 -0.00699 0.00000 0.05262 10 R10 -0.05318 -0.17907 0.00000 0.06109 11 R11 -0.00410 -0.00699 0.00000 0.06272 12 R12 -0.00301 -0.00267 0.00000 0.06370 13 R13 0.05318 0.17587 0.00000 0.06423 14 R14 0.00000 0.02053 0.00000 0.06597 15 R15 0.00410 -0.00379 0.00000 0.07253 16 R16 0.00301 -0.00119 0.00003 0.07516 17 A1 0.10992 0.11690 0.00000 0.07850 18 A2 -0.04457 -0.04719 0.00001 0.08201 19 A3 -0.01459 -0.01687 0.00000 0.08280 20 A4 0.04305 -0.01447 0.00000 0.08682 21 A5 0.00041 0.05299 -0.00001 0.09565 22 A6 -0.02093 -0.01577 0.00001 0.09774 23 A7 0.00000 -0.02813 0.00002 0.10221 24 A8 -0.00676 0.00988 0.00000 0.14967 25 A9 0.00677 0.01134 -0.00001 0.14984 26 A10 -0.10993 -0.08215 0.00000 0.15907 27 A11 0.01459 -0.01549 0.00000 0.19253 28 A12 0.04457 0.05641 0.00001 0.21490 29 A13 -0.00039 -0.05735 0.00000 0.34417 30 A14 -0.04305 0.04995 0.00000 0.34436 31 A15 0.02093 0.00295 0.00000 0.34436 32 A16 -0.10993 -0.08215 -0.00001 0.34440 33 A17 -0.04305 0.04995 0.00000 0.34441 34 A18 -0.00039 -0.05735 0.00000 0.34441 35 A19 0.04457 0.05641 -0.00001 0.34498 36 A20 0.01459 -0.01549 -0.00001 0.34540 37 A21 0.02093 0.00295 0.00000 0.34598 38 A22 0.00000 -0.02813 0.00002 0.35493 39 A23 0.00677 0.01134 0.00000 0.38515 40 A24 -0.00676 0.00988 0.00004 0.40339 41 A25 0.10992 0.11690 0.00000 0.40708 42 A26 0.04305 -0.01447 0.00020 0.46825 43 A27 0.00041 0.05299 0.000001000.00000 44 A28 -0.04457 -0.04719 0.000001000.00000 45 A29 -0.01459 -0.01687 0.000001000.00000 46 A30 -0.02093 -0.01577 0.000001000.00000 47 D1 -0.05549 -0.02944 0.000001000.00000 48 D2 -0.05411 -0.04740 0.000001000.00000 49 D3 -0.16514 -0.07112 0.000001000.00000 50 D4 -0.16376 -0.08907 0.000001000.00000 51 D5 0.00575 0.09770 0.000001000.00000 52 D6 0.00713 0.07974 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01297 0.01142 0.000001000.00000 55 D9 0.00323 0.01724 0.000001000.00000 56 D10 0.01297 -0.01142 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01620 0.00582 0.000001000.00000 59 D13 -0.00323 -0.01724 0.000001000.00000 60 D14 -0.01620 -0.00582 0.000001000.00000 61 D15 0.00000 0.00000 0.000001000.00000 62 D16 -0.05547 -0.07102 0.000001000.00000 63 D17 0.00577 0.05127 0.000001000.00000 64 D18 -0.16512 -0.03968 0.000001000.00000 65 D19 -0.05410 -0.05277 0.000001000.00000 66 D20 0.00714 0.06953 0.000001000.00000 67 D21 -0.16375 -0.02142 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01298 0.05046 0.000001000.00000 70 D24 0.00322 0.04640 0.000001000.00000 71 D25 -0.00322 -0.04640 0.000001000.00000 72 D26 -0.01620 0.00406 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01298 -0.05046 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01620 -0.00406 0.000001000.00000 77 D31 0.05547 0.07102 0.000001000.00000 78 D32 0.05410 0.05277 0.000001000.00000 79 D33 0.16512 0.03968 0.000001000.00000 80 D34 0.16375 0.02142 0.000001000.00000 81 D35 -0.00577 -0.05127 0.000001000.00000 82 D36 -0.00714 -0.06953 0.000001000.00000 83 D37 0.05549 0.02944 0.000001000.00000 84 D38 0.16514 0.07112 0.000001000.00000 85 D39 -0.00575 -0.09770 0.000001000.00000 86 D40 0.05411 0.04740 0.000001000.00000 87 D41 0.16376 0.08907 0.000001000.00000 88 D42 -0.00713 -0.07974 0.000001000.00000 RFO step: Lambda0=4.124678099D-10 Lambda=-1.95665547D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025800 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.31D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00009 0.00000 0.00012 0.00012 2.61059 R2 4.04318 0.00001 0.00000 0.00065 0.00065 4.04383 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03004 R5 2.61037 0.00011 0.00000 0.00015 0.00015 2.61052 R6 2.03403 0.00001 0.00000 0.00001 0.00001 2.03405 R7 4.04337 0.00003 0.00000 0.00070 0.00070 4.04406 R8 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R10 2.61037 0.00011 0.00000 0.00015 0.00015 2.61052 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R13 2.61048 0.00009 0.00000 0.00012 0.00012 2.61059 R14 2.03403 0.00001 0.00000 0.00001 0.00001 2.03405 R15 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R16 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03004 A1 1.80449 0.00000 0.00000 -0.00006 -0.00006 1.80444 A2 2.08809 0.00000 0.00000 0.00002 0.00002 2.08811 A3 2.07428 0.00000 0.00000 0.00008 0.00008 2.07436 A4 1.76400 0.00001 0.00000 0.00001 0.00001 1.76401 A5 1.59534 0.00000 0.00000 -0.00015 -0.00015 1.59519 A6 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A7 2.12362 0.00003 0.00000 0.00016 0.00016 2.12378 A8 2.04986 -0.00001 0.00000 0.00002 0.00002 2.04988 A9 2.04984 -0.00001 0.00000 0.00006 0.00006 2.04990 A10 1.80447 -0.00001 0.00000 -0.00007 -0.00007 1.80440 A11 2.07437 0.00000 0.00000 0.00006 0.00006 2.07443 A12 2.08805 0.00001 0.00000 0.00006 0.00006 2.08811 A13 1.59530 0.00000 0.00000 -0.00021 -0.00021 1.59509 A14 1.76404 0.00000 0.00000 -0.00001 -0.00001 1.76403 A15 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164 A16 1.80447 -0.00001 0.00000 -0.00007 -0.00007 1.80440 A17 1.76404 0.00000 0.00000 -0.00001 -0.00001 1.76403 A18 1.59530 0.00000 0.00000 -0.00021 -0.00021 1.59509 A19 2.08805 0.00001 0.00000 0.00006 0.00006 2.08811 A20 2.07437 0.00000 0.00000 0.00006 0.00006 2.07443 A21 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164 A22 2.12362 0.00003 0.00000 0.00016 0.00016 2.12378 A23 2.04984 -0.00001 0.00000 0.00006 0.00006 2.04990 A24 2.04986 -0.00001 0.00000 0.00002 0.00002 2.04988 A25 1.80449 0.00000 0.00000 -0.00006 -0.00006 1.80444 A26 1.76400 0.00001 0.00000 0.00001 0.00001 1.76401 A27 1.59534 0.00000 0.00000 -0.00015 -0.00015 1.59519 A28 2.08809 0.00000 0.00000 0.00002 0.00002 2.08811 A29 2.07428 0.00000 0.00000 0.00008 0.00008 2.07436 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 -1.13012 0.00000 0.00000 -0.00004 -0.00004 -1.13016 D2 1.63725 0.00001 0.00000 0.00069 0.00069 1.63794 D3 -3.07189 0.00000 0.00000 -0.00002 -0.00002 -3.07191 D4 -0.30451 0.00001 0.00000 0.00071 0.00071 -0.30380 D5 0.60129 0.00000 0.00000 -0.00023 -0.00023 0.60106 D6 -2.91452 0.00001 0.00000 0.00050 0.00050 -2.91402 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17069 0.00000 0.00000 -0.00001 -0.00001 -2.17070 D9 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 D10 2.17069 0.00000 0.00000 0.00001 0.00001 2.17070 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01585 0.00000 0.00000 0.00004 0.00004 -2.01580 D13 -2.09665 0.00000 0.00000 -0.00003 -0.00003 -2.09668 D14 2.01585 0.00000 0.00000 -0.00004 -0.00004 2.01580 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13010 0.00000 0.00000 0.00004 0.00004 1.13014 D17 -0.60128 0.00001 0.00000 0.00031 0.00031 -0.60097 D18 3.07188 0.00000 0.00000 0.00000 0.00000 3.07189 D19 -1.63727 -0.00002 0.00000 -0.00069 -0.00069 -1.63796 D20 2.91453 -0.00001 0.00000 -0.00042 -0.00042 2.91412 D21 0.30451 -0.00001 0.00000 -0.00072 -0.00072 0.30378 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17066 0.00001 0.00000 0.00003 0.00003 2.17069 D24 -2.09673 0.00000 0.00000 0.00001 0.00001 -2.09673 D25 2.09673 0.00000 0.00000 -0.00001 -0.00001 2.09673 D26 -2.01579 0.00000 0.00000 0.00002 0.00002 -2.01577 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17066 -0.00001 0.00000 -0.00003 -0.00003 -2.17069 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01579 0.00000 0.00000 -0.00002 -0.00002 2.01577 D31 -1.13010 0.00000 0.00000 -0.00004 -0.00004 -1.13014 D32 1.63727 0.00002 0.00000 0.00069 0.00069 1.63796 D33 -3.07188 0.00000 0.00000 0.00000 0.00000 -3.07189 D34 -0.30451 0.00001 0.00000 0.00072 0.00072 -0.30378 D35 0.60128 -0.00001 0.00000 -0.00031 -0.00031 0.60097 D36 -2.91453 0.00001 0.00000 0.00042 0.00042 -2.91412 D37 1.13012 0.00000 0.00000 0.00004 0.00004 1.13016 D38 3.07189 0.00000 0.00000 0.00002 0.00002 3.07191 D39 -0.60129 0.00000 0.00000 0.00023 0.00023 -0.60106 D40 -1.63725 -0.00001 0.00000 -0.00069 -0.00069 -1.63794 D41 0.30451 -0.00001 0.00000 -0.00071 -0.00071 0.30380 D42 2.91452 -0.00001 0.00000 -0.00050 -0.00050 2.91402 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001164 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-9.762676D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1396 3.362 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1397 1.5481 3.362 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R11 R(4,12) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R14 R(5,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3898 61.0382 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6385 121.8702 112.9109 -DE/DX = 0.0 ! ! A3 A(2,1,8) 118.8472 121.6516 113.0432 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0698 98.0318 111.4156 -DE/DX = 0.0 ! ! A5 A(6,1,8) 91.4064 111.9555 112.9152 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6865 116.4776 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6747 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4482 118.9818 115.7269 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4472 115.7269 118.9818 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3882 100.0 61.0382 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8527 113.0432 121.6516 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.6367 112.9109 121.8702 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.4041 112.9152 111.9555 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.072 111.4156 98.0318 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6838 106.6601 116.4776 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3882 100.0 61.0382 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.072 111.4156 98.0318 -DE/DX = 0.0 ! ! A18 A(3,4,13) 91.4041 112.9152 111.9555 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.6367 112.9109 121.8702 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.8527 113.0432 121.6516 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6838 106.6601 116.4776 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6747 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4472 115.7269 118.9818 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4482 118.9818 115.7269 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3898 61.0382 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.0698 98.0318 111.4156 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.4064 111.9555 112.9152 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6385 121.8702 112.9109 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8472 121.6516 113.0432 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6865 116.4776 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.751 -98.5413 -118.5276 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 93.8078 80.6385 60.676 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.0061 -179.564 122.9801 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -17.4473 -0.3842 -57.8163 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 34.4516 0.7139 1.7811 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -166.9896 179.8937 -179.0153 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -124.3713 -122.0966 -119.5893 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 120.1291 115.0591 120.4014 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.3713 122.0966 119.5893 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -115.4995 -122.8443 -120.0093 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -120.1291 -115.0591 -120.4014 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 115.4995 122.8443 120.0093 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7502 118.5276 98.5413 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -34.4505 -1.7811 -0.7139 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 176.006 -122.9801 179.564 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -93.8088 -60.676 -80.6385 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 166.9905 179.0153 -179.8937 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 17.447 57.8163 0.3842 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 124.3697 119.5893 122.0966 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -120.1339 -120.4014 -115.0591 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 120.1339 120.4014 115.0591 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -115.4964 -120.0093 -122.8443 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -124.3697 -119.5893 -122.0966 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 115.4964 120.0093 122.8443 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7502 -118.5276 -98.5413 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 93.8088 60.676 80.6385 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -176.006 122.9801 -179.564 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -17.447 -57.8163 -0.3842 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 34.4505 1.7811 0.7139 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -166.9905 -179.0153 179.8937 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.751 98.5413 118.5276 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 176.0061 179.564 -122.9801 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -34.4516 -0.7139 -1.7811 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -93.8078 -80.6385 -60.676 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 17.4473 0.3842 57.8163 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 166.9896 -179.8937 179.0153 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665139 -2.718504 -0.042081 2 6 0 -1.408788 -1.556874 0.034598 3 6 0 -0.878056 -0.388248 0.545243 4 6 0 0.668210 0.104447 -0.849193 5 6 0 0.599767 -0.916878 -1.776735 6 6 0 0.881054 -2.225832 -1.436451 7 1 0 -1.088742 -3.590785 -0.503612 8 1 0 0.056842 -2.923419 0.726566 9 1 0 -2.264305 -1.471793 -0.613022 10 1 0 -0.169217 -0.449126 1.350143 11 1 0 -1.463615 0.511884 0.530430 12 1 0 0.380738 1.099560 -1.132824 13 1 0 1.415094 0.055691 -0.078603 14 1 0 -0.000496 -0.750464 -2.654545 15 1 0 0.755479 -3.003151 -2.166747 16 1 0 1.641143 -2.418605 -0.702171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381404 0.000000 3 C 2.412546 1.381348 0.000000 4 C 3.224639 2.802676 2.139658 0.000000 5 C 2.802654 2.779356 2.802676 1.381348 0.000000 6 C 2.139558 2.802654 3.224639 2.412546 1.381404 7 H 1.073930 2.128119 3.376496 4.106220 3.409059 8 H 1.074274 2.119985 2.708136 3.467673 3.253842 9 H 2.106560 1.076365 2.106499 3.337657 3.140871 10 H 2.708192 2.119976 1.074254 2.417603 3.253843 11 H 3.376499 2.128055 1.073936 2.571778 3.409094 12 H 4.106238 3.409094 2.571778 1.073936 2.128055 13 H 3.467688 3.253843 2.417603 1.074254 2.119976 14 H 3.337649 3.140871 3.337657 2.106499 1.076365 15 H 2.571650 3.409059 4.106220 3.376496 2.128119 16 H 2.417560 3.253842 3.467673 2.708136 2.119985 6 7 8 9 10 6 C 0.000000 7 H 2.571650 0.000000 8 H 2.417560 1.808612 0.000000 9 H 3.337649 2.425705 3.047858 0.000000 10 H 3.467688 3.761908 2.561655 3.047829 0.000000 11 H 4.106238 4.247548 3.761857 2.425606 1.808573 12 H 3.376499 4.955261 4.443714 3.725360 2.977583 13 H 2.708192 4.443717 3.371682 4.019551 2.192304 14 H 2.106560 3.725347 4.019568 3.132565 4.019551 15 H 1.073930 2.551957 2.977534 3.725347 4.443717 16 H 1.074274 2.977534 2.192290 4.019568 3.371682 11 12 13 14 15 11 H 0.000000 12 H 2.552139 0.000000 13 H 2.977583 1.808573 0.000000 14 H 3.725360 2.425606 3.047829 0.000000 15 H 4.955261 4.247548 3.761908 2.425705 0.000000 16 H 4.443714 3.761857 2.561655 3.047858 1.808612 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178360 1.206284 1.069779 2 6 0 0.413912 -0.000014 1.389678 3 6 0 -0.178360 -1.206262 1.069829 4 6 0 -0.178360 -1.206262 -1.069829 5 6 0 0.413912 -0.000014 -1.389678 6 6 0 -0.178360 1.206284 -1.069779 7 1 0 0.340283 2.123789 1.275978 8 1 0 -1.249721 1.280804 1.096145 9 1 0 1.475690 -0.000032 1.566283 10 1 0 -1.249698 -1.280851 1.096152 11 1 0 0.340293 -2.123759 1.276070 12 1 0 0.340293 -2.123759 -1.276070 13 1 0 -1.249698 -1.280851 -1.096152 14 1 0 1.475690 -0.000032 -1.566283 15 1 0 0.340283 2.123789 -1.275978 16 1 0 -1.249721 1.280804 -1.096145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355542 3.7596497 2.3807489 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09245 -1.03913 -0.94471 -0.87853 Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66476 -0.62740 -0.61205 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50442 -0.48528 Alpha occ. eigenvalues -- -0.47659 -0.31356 -0.29214 Alpha virt. eigenvalues -- 0.14559 0.17078 0.26437 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31838 0.34073 0.35698 0.37635 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43032 0.48101 0.53552 Alpha virt. eigenvalues -- 0.59318 0.63308 0.84109 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96900 0.98630 1.00490 1.01011 1.07043 Alpha virt. eigenvalues -- 1.08312 1.09479 1.12989 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25697 1.25777 1.31752 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36831 1.37293 1.37356 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43861 1.46665 1.47396 1.61233 1.78602 Alpha virt. eigenvalues -- 1.84847 1.86682 1.97400 2.11076 2.63488 Alpha virt. eigenvalues -- 2.69611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342340 0.439181 -0.105875 -0.020030 -0.033029 0.081206 2 C 0.439181 5.282087 0.439251 -0.033025 -0.086102 -0.033029 3 C -0.105875 0.439251 5.342328 0.081116 -0.033025 -0.020030 4 C -0.020030 -0.033025 0.081116 5.342328 0.439251 -0.105875 5 C -0.033029 -0.086102 -0.033025 0.439251 5.282087 0.439181 6 C 0.081206 -0.033029 -0.020030 -0.105875 0.439181 5.342340 7 H 0.392464 -0.044227 0.003250 0.000121 0.000417 -0.009512 8 H 0.395185 -0.054313 0.000907 0.000333 -0.000074 -0.016295 9 H -0.043486 0.407769 -0.043492 0.000476 -0.000292 0.000476 10 H 0.000906 -0.054309 0.395190 -0.016290 -0.000075 0.000333 11 H 0.003250 -0.044235 0.392469 -0.009505 0.000417 0.000121 12 H 0.000121 0.000417 -0.009505 0.392469 -0.044235 0.003250 13 H 0.000333 -0.000075 -0.016290 0.395190 -0.054309 0.000906 14 H 0.000476 -0.000292 0.000476 -0.043492 0.407769 -0.043486 15 H -0.009512 0.000417 0.000121 0.003250 -0.044227 0.392464 16 H -0.016295 -0.000074 0.000333 0.000907 -0.054313 0.395185 7 8 9 10 11 12 1 C 0.392464 0.395185 -0.043486 0.000906 0.003250 0.000121 2 C -0.044227 -0.054313 0.407769 -0.054309 -0.044235 0.000417 3 C 0.003250 0.000907 -0.043492 0.395190 0.392469 -0.009505 4 C 0.000121 0.000333 0.000476 -0.016290 -0.009505 0.392469 5 C 0.000417 -0.000074 -0.000292 -0.000075 0.000417 -0.044235 6 C -0.009512 -0.016295 0.000476 0.000333 0.000121 0.003250 7 H 0.468330 -0.023479 -0.002371 -0.000029 -0.000059 -0.000001 8 H -0.023479 0.477446 0.002375 0.001747 -0.000029 -0.000004 9 H -0.002371 0.002375 0.469796 0.002375 -0.002373 -0.000007 10 H -0.000029 0.001747 0.002375 0.477439 -0.023484 0.000227 11 H -0.000059 -0.000029 -0.002373 -0.023484 0.468340 -0.000082 12 H -0.000001 -0.000004 -0.000007 0.000227 -0.000082 0.468340 13 H -0.000004 -0.000069 -0.000006 -0.001576 0.000227 -0.023484 14 H -0.000007 -0.000006 0.000042 -0.000006 -0.000007 -0.002373 15 H -0.000082 0.000227 -0.000007 -0.000004 -0.000001 -0.000059 16 H 0.000227 -0.001576 -0.000006 -0.000069 -0.000004 -0.000029 13 14 15 16 1 C 0.000333 0.000476 -0.009512 -0.016295 2 C -0.000075 -0.000292 0.000417 -0.000074 3 C -0.016290 0.000476 0.000121 0.000333 4 C 0.395190 -0.043492 0.003250 0.000907 5 C -0.054309 0.407769 -0.044227 -0.054313 6 C 0.000906 -0.043486 0.392464 0.395185 7 H -0.000004 -0.000007 -0.000082 0.000227 8 H -0.000069 -0.000006 0.000227 -0.001576 9 H -0.000006 0.000042 -0.000007 -0.000006 10 H -0.001576 -0.000006 -0.000004 -0.000069 11 H 0.000227 -0.000007 -0.000001 -0.000004 12 H -0.023484 -0.002373 -0.000059 -0.000029 13 H 0.477439 0.002375 -0.000029 0.001747 14 H 0.002375 0.469796 -0.002371 0.002375 15 H -0.000029 -0.002371 0.468330 -0.023479 16 H 0.001747 0.002375 -0.023479 0.477446 Mulliken charges: 1 1 C -0.427235 2 C -0.219441 3 C -0.427224 4 C -0.427224 5 C -0.219441 6 C -0.427235 7 H 0.214962 8 H 0.217626 9 H 0.208731 10 H 0.217626 11 H 0.214955 12 H 0.214955 13 H 0.217626 14 H 0.208731 15 H 0.214962 16 H 0.217626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005353 2 C -0.010710 3 C 0.005357 4 C 0.005357 5 C -0.010710 6 C 0.005353 Electronic spatial extent (au): = 587.6965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1584 Y= 0.0000 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1429 YY= -35.7158 ZZ= -44.8265 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7522 YY= 3.1792 ZZ= -5.9314 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4117 YYY= 0.0000 ZZZ= 0.0000 XYY= 1.4218 XXY= -0.0004 XXZ= 0.0000 XZZ= 2.2397 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1443 YYYY= -307.7333 ZZZZ= -435.0842 XXXY= 0.0008 XXXZ= 0.0000 YYYX= 0.0024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2257 XXZZ= -75.9903 YYZZ= -116.4515 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 2.288497544348D+02 E-N=-9.960459490744D+02 KE= 2.312148510901D+02 Symmetry A' KE= 1.154371097030D+02 Symmetry A" KE= 1.157777413870D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|SL4911|26-Nov-2013| 0||# opt=qst2 freq hf/3-21g geom=connectivity||Anti_2_DFT||0,1|C,-0.66 51387841,-2.718503988,-0.0420807396|C,-1.4087879112,-1.5568741193,0.03 45982963|C,-0.8780558408,-0.3882480476,0.5452433829|C,0.6682098015,0.1 044467158,-0.8491926936|C,0.5997673984,-0.9168775651,-1.776734704|C,0. 8810543263,-2.2258323358,-1.436451406|H,-1.0887424285,-3.5907847117,-0 .5036119067|H,0.0568421634,-2.9234188201,0.7265655881|H,-2.2643054356, -1.4717933685,-0.6130216486|H,-0.1692168443,-0.4491259833,1.3501428484 |H,-1.4636153417,0.5118843059,0.5304304221|H,0.3807377947,1.0995602571 ,-1.1328236014|H,1.4150941031,0.0556913559,-0.0786028217|H,-0.00049635 85,-0.7504639624,-2.6545447613|H,0.7554786524,-3.0031508381,-2.1667468 415|H,1.6411431261,-2.4186046624,-0.7021710777||Version=EM64W-G09RevD. 01|State=1-A'|HF=-231.6028024|RMSD=1.935e-009|RMSF=3.251e-005|Dipole=0 .042732,-0.007392,0.0447729|Quadrupole=-1.3230499,2.0000247,-0.6769748 ,-1.1012594,3.0338328,1.0436409|PG=CS [X(C6H10)]||@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 15:27:31 2013. 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: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" ---------- Anti_2_DFT ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6651387841,-2.718503988,-0.0420807396 C,0,-1.4087879112,-1.5568741193,0.0345982963 C,0,-0.8780558408,-0.3882480476,0.5452433829 C,0,0.6682098015,0.1044467158,-0.8491926936 C,0,0.5997673984,-0.9168775651,-1.776734704 C,0,0.8810543263,-2.2258323358,-1.436451406 H,0,-1.0887424285,-3.5907847117,-0.5036119067 H,0,0.0568421634,-2.9234188201,0.7265655881 H,0,-2.2643054356,-1.4717933685,-0.6130216486 H,0,-0.1692168443,-0.4491259833,1.3501428484 H,0,-1.4636153417,0.5118843059,0.5304304221 H,0,0.3807377947,1.0995602571,-1.1328236014 H,0,1.4150941031,0.0556913559,-0.0786028217 H,0,-0.0004963585,-0.7504639624,-2.6545447613 H,0,0.7554786524,-3.0031508381,-2.1667468415 H,0,1.6411431261,-2.4186046624,-0.7021710777 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1396 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1397 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3898 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6385 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 118.8472 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0698 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 91.4064 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6865 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6747 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4482 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4472 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3882 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.8527 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.6367 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.4041 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.072 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6838 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3882 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.072 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 91.4041 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.6367 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.8527 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6838 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6747 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4472 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4482 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3898 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 101.0698 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 91.4064 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.6385 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 118.8472 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6865 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.751 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 93.8078 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.0061 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) -17.4473 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 34.4516 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -166.9896 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) -124.3713 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) 120.1291 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.3713 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) -115.4995 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -120.1291 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 115.4995 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7502 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -34.4505 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 176.006 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) -93.8088 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) 166.9905 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) 17.447 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) 124.3697 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -120.1339 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 120.1339 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) -115.4964 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) -124.3697 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) 115.4964 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7502 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) 93.8088 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) -176.006 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) -17.447 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 34.4505 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) -166.9905 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.751 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 176.0061 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -34.4516 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) -93.8078 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) 17.4473 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) 166.9896 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 -0.665139 -2.718504 -0.042081 2 6 0 -1.408788 -1.556874 0.034598 3 6 0 -0.878056 -0.388248 0.545243 4 6 0 0.668210 0.104447 -0.849193 5 6 0 0.599767 -0.916878 -1.776735 6 6 0 0.881054 -2.225832 -1.436451 7 1 0 -1.088742 -3.590785 -0.503612 8 1 0 0.056842 -2.923419 0.726566 9 1 0 -2.264305 -1.471793 -0.613022 10 1 0 -0.169217 -0.449126 1.350143 11 1 0 -1.463615 0.511884 0.530430 12 1 0 0.380738 1.099560 -1.132824 13 1 0 1.415094 0.055691 -0.078603 14 1 0 -0.000496 -0.750464 -2.654545 15 1 0 0.755479 -3.003151 -2.166747 16 1 0 1.641143 -2.418605 -0.702171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381404 0.000000 3 C 2.412546 1.381348 0.000000 4 C 3.224639 2.802676 2.139658 0.000000 5 C 2.802654 2.779356 2.802676 1.381348 0.000000 6 C 2.139558 2.802654 3.224639 2.412546 1.381404 7 H 1.073930 2.128119 3.376496 4.106220 3.409059 8 H 1.074274 2.119985 2.708136 3.467673 3.253842 9 H 2.106560 1.076365 2.106499 3.337657 3.140871 10 H 2.708192 2.119976 1.074254 2.417603 3.253843 11 H 3.376499 2.128055 1.073936 2.571778 3.409094 12 H 4.106238 3.409094 2.571778 1.073936 2.128055 13 H 3.467688 3.253843 2.417603 1.074254 2.119976 14 H 3.337649 3.140871 3.337657 2.106499 1.076365 15 H 2.571650 3.409059 4.106220 3.376496 2.128119 16 H 2.417560 3.253842 3.467673 2.708136 2.119985 6 7 8 9 10 6 C 0.000000 7 H 2.571650 0.000000 8 H 2.417560 1.808612 0.000000 9 H 3.337649 2.425705 3.047858 0.000000 10 H 3.467688 3.761908 2.561655 3.047829 0.000000 11 H 4.106238 4.247548 3.761857 2.425606 1.808573 12 H 3.376499 4.955261 4.443714 3.725360 2.977583 13 H 2.708192 4.443717 3.371682 4.019551 2.192304 14 H 2.106560 3.725347 4.019568 3.132565 4.019551 15 H 1.073930 2.551957 2.977534 3.725347 4.443717 16 H 1.074274 2.977534 2.192290 4.019568 3.371682 11 12 13 14 15 11 H 0.000000 12 H 2.552139 0.000000 13 H 2.977583 1.808573 0.000000 14 H 3.725360 2.425606 3.047829 0.000000 15 H 4.955261 4.247548 3.761908 2.425705 0.000000 16 H 4.443714 3.761857 2.561655 3.047858 1.808612 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178360 1.206284 1.069779 2 6 0 0.413912 -0.000014 1.389678 3 6 0 -0.178360 -1.206262 1.069829 4 6 0 -0.178360 -1.206262 -1.069829 5 6 0 0.413912 -0.000014 -1.389678 6 6 0 -0.178360 1.206284 -1.069779 7 1 0 0.340283 2.123789 1.275978 8 1 0 -1.249721 1.280804 1.096145 9 1 0 1.475690 -0.000032 1.566283 10 1 0 -1.249698 -1.280851 1.096152 11 1 0 0.340293 -2.123759 1.276070 12 1 0 0.340293 -2.123759 -1.276070 13 1 0 -1.249698 -1.280851 -1.096152 14 1 0 1.475690 -0.000032 -1.566283 15 1 0 0.340283 2.123789 -1.275978 16 1 0 -1.249721 1.280804 -1.096145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355542 3.7596497 2.3807489 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8497544348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Part e\Boat_TS_Part_E_TS_adjusted_angles.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602802391 A.U. after 1 cycles NFock= 1 Conv=0.21D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. 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= 8.20D-03 6.12D-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= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.61D-13 3.06D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.94D-14 6.21D-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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.85D-03 2.15D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.08D-05 1.64D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.37D-07 1.51D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 7.27D-09 1.96D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 5.67D-11 1.22D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.56D-13 1.13D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.06D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09245 -1.03913 -0.94471 -0.87853 Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66476 -0.62740 -0.61205 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50442 -0.48528 Alpha occ. eigenvalues -- -0.47659 -0.31356 -0.29214 Alpha virt. eigenvalues -- 0.14559 0.17078 0.26437 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31838 0.34073 0.35698 0.37635 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43032 0.48101 0.53552 Alpha virt. eigenvalues -- 0.59318 0.63308 0.84109 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96900 0.98630 1.00490 1.01011 1.07043 Alpha virt. eigenvalues -- 1.08312 1.09479 1.12989 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25697 1.25777 1.31752 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36831 1.37293 1.37356 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43861 1.46665 1.47396 1.61233 1.78602 Alpha virt. eigenvalues -- 1.84847 1.86682 1.97400 2.11076 2.63488 Alpha virt. eigenvalues -- 2.69611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342340 0.439181 -0.105875 -0.020030 -0.033029 0.081206 2 C 0.439181 5.282087 0.439251 -0.033025 -0.086102 -0.033029 3 C -0.105875 0.439251 5.342328 0.081116 -0.033025 -0.020030 4 C -0.020030 -0.033025 0.081116 5.342328 0.439251 -0.105875 5 C -0.033029 -0.086102 -0.033025 0.439251 5.282087 0.439181 6 C 0.081206 -0.033029 -0.020030 -0.105875 0.439181 5.342340 7 H 0.392464 -0.044227 0.003250 0.000121 0.000417 -0.009512 8 H 0.395185 -0.054313 0.000907 0.000333 -0.000074 -0.016295 9 H -0.043486 0.407769 -0.043492 0.000476 -0.000292 0.000476 10 H 0.000906 -0.054309 0.395190 -0.016290 -0.000075 0.000333 11 H 0.003250 -0.044235 0.392469 -0.009505 0.000417 0.000121 12 H 0.000121 0.000417 -0.009505 0.392469 -0.044235 0.003250 13 H 0.000333 -0.000075 -0.016290 0.395190 -0.054309 0.000906 14 H 0.000476 -0.000292 0.000476 -0.043492 0.407769 -0.043486 15 H -0.009512 0.000417 0.000121 0.003250 -0.044227 0.392464 16 H -0.016295 -0.000074 0.000333 0.000907 -0.054313 0.395185 7 8 9 10 11 12 1 C 0.392464 0.395185 -0.043486 0.000906 0.003250 0.000121 2 C -0.044227 -0.054313 0.407769 -0.054309 -0.044235 0.000417 3 C 0.003250 0.000907 -0.043492 0.395190 0.392469 -0.009505 4 C 0.000121 0.000333 0.000476 -0.016290 -0.009505 0.392469 5 C 0.000417 -0.000074 -0.000292 -0.000075 0.000417 -0.044235 6 C -0.009512 -0.016295 0.000476 0.000333 0.000121 0.003250 7 H 0.468330 -0.023479 -0.002371 -0.000029 -0.000059 -0.000001 8 H -0.023479 0.477446 0.002375 0.001747 -0.000029 -0.000004 9 H -0.002371 0.002375 0.469796 0.002375 -0.002373 -0.000007 10 H -0.000029 0.001747 0.002375 0.477439 -0.023484 0.000227 11 H -0.000059 -0.000029 -0.002373 -0.023484 0.468340 -0.000082 12 H -0.000001 -0.000004 -0.000007 0.000227 -0.000082 0.468340 13 H -0.000004 -0.000069 -0.000006 -0.001576 0.000227 -0.023484 14 H -0.000007 -0.000006 0.000042 -0.000006 -0.000007 -0.002373 15 H -0.000082 0.000227 -0.000007 -0.000004 -0.000001 -0.000059 16 H 0.000227 -0.001576 -0.000006 -0.000069 -0.000004 -0.000029 13 14 15 16 1 C 0.000333 0.000476 -0.009512 -0.016295 2 C -0.000075 -0.000292 0.000417 -0.000074 3 C -0.016290 0.000476 0.000121 0.000333 4 C 0.395190 -0.043492 0.003250 0.000907 5 C -0.054309 0.407769 -0.044227 -0.054313 6 C 0.000906 -0.043486 0.392464 0.395185 7 H -0.000004 -0.000007 -0.000082 0.000227 8 H -0.000069 -0.000006 0.000227 -0.001576 9 H -0.000006 0.000042 -0.000007 -0.000006 10 H -0.001576 -0.000006 -0.000004 -0.000069 11 H 0.000227 -0.000007 -0.000001 -0.000004 12 H -0.023484 -0.002373 -0.000059 -0.000029 13 H 0.477439 0.002375 -0.000029 0.001747 14 H 0.002375 0.469796 -0.002371 0.002375 15 H -0.000029 -0.002371 0.468330 -0.023479 16 H 0.001747 0.002375 -0.023479 0.477446 Mulliken charges: 1 1 C -0.427235 2 C -0.219441 3 C -0.427224 4 C -0.427224 5 C -0.219441 6 C -0.427235 7 H 0.214962 8 H 0.217626 9 H 0.208731 10 H 0.217626 11 H 0.214955 12 H 0.214955 13 H 0.217626 14 H 0.208731 15 H 0.214962 16 H 0.217626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005353 2 C -0.010710 3 C 0.005357 4 C 0.005357 5 C -0.010710 6 C 0.005353 APT charges: 1 1 C 0.064437 2 C -0.169022 3 C 0.064416 4 C 0.064416 5 C -0.169022 6 C 0.064437 7 H 0.004934 8 H 0.003685 9 H 0.022908 10 H 0.003699 11 H 0.004942 12 H 0.004942 13 H 0.003699 14 H 0.022908 15 H 0.004934 16 H 0.003685 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073056 2 C -0.146113 3 C 0.073057 4 C 0.073057 5 C -0.146113 6 C 0.073056 Electronic spatial extent (au): = 587.6965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1584 Y= 0.0000 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1429 YY= -35.7158 ZZ= -44.8265 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7522 YY= 3.1792 ZZ= -5.9314 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4117 YYY= 0.0000 ZZZ= 0.0000 XYY= 1.4218 XXY= -0.0004 XXZ= 0.0000 XZZ= 2.2397 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1443 YYYY= -307.7333 ZZZZ= -435.0842 XXXY= 0.0008 XXXZ= 0.0000 YYYX= 0.0024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2257 XXZZ= -75.9903 YYZZ= -116.4515 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 2.288497544348D+02 E-N=-9.960459490858D+02 KE= 2.312148510927D+02 Symmetry A' KE= 1.154371097051D+02 Symmetry A" KE= 1.157777413876D+02 Exact polarizability: 50.337 0.001 74.221 0.000 0.000 63.727 Approx polarizability: 47.601 0.002 74.137 0.000 0.000 59.550 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9269 -8.0958 -6.3254 -4.0855 -0.0004 0.0004 Low frequencies --- 0.0007 155.0902 382.2142 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3272227 1.1583698 6.2554721 Diagonal vibrational hyperpolarizability: 0.5012735 0.0208545 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.9269 155.0902 382.2142 Red. masses -- 8.4582 2.2248 5.3929 Frc consts -- 3.5157 0.0315 0.4642 IR Inten -- 1.6354 0.0000 0.0615 Raman Activ -- 26.9976 0.1930 41.9306 Depolar (P) -- 0.7500 0.7500 0.1866 Depolar (U) -- 0.8571 0.8571 0.3145 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 0.19 3 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 -0.01 0.29 4 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 -0.19 6 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 0.01 -0.29 7 1 0.03 0.01 0.02 0.33 -0.04 -0.05 -0.01 0.02 0.28 8 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 0.08 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.03 0.00 0.36 10 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 0.08 11 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 -0.01 -0.02 0.28 12 1 -0.03 0.01 0.02 0.33 0.04 0.05 -0.01 -0.02 -0.28 13 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 -0.08 14 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.03 0.00 -0.36 15 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 -0.01 0.02 -0.28 16 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 -0.08 4 5 6 A" A" A' Frequencies -- 395.2997 441.8345 459.2484 Red. masses -- 4.5465 2.1416 2.1547 Frc consts -- 0.4186 0.2463 0.2678 IR Inten -- 0.0000 12.2643 0.0031 Raman Activ -- 21.0650 18.1520 1.7843 Depolar (P) -- 0.7500 0.7500 0.1196 Depolar (U) -- 0.8571 0.8571 0.2136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 0.21 0.09 0.00 -0.08 0.05 0.05 -0.07 2 6 0.00 0.14 0.00 -0.01 0.00 0.15 -0.12 0.00 0.14 3 6 0.04 0.16 -0.21 0.09 0.00 -0.08 0.05 -0.05 -0.07 4 6 -0.04 -0.16 -0.21 -0.09 0.00 -0.08 0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 0.01 0.00 0.15 -0.12 0.00 -0.14 6 6 0.04 -0.16 0.21 -0.09 0.00 -0.08 0.05 0.05 0.07 7 1 -0.04 0.16 0.23 0.09 0.00 -0.04 0.14 -0.02 0.03 8 1 -0.04 0.17 0.22 0.09 0.06 -0.24 0.06 0.20 -0.18 9 1 0.00 0.17 0.00 -0.07 0.00 0.54 -0.17 0.00 0.47 10 1 0.04 0.17 -0.22 0.09 -0.06 -0.24 0.06 -0.20 -0.18 11 1 0.04 0.16 -0.23 0.09 0.00 -0.04 0.14 0.02 0.03 12 1 -0.04 -0.16 -0.23 -0.09 0.00 -0.04 0.14 0.02 -0.03 13 1 -0.04 -0.17 -0.22 -0.09 0.06 -0.24 0.06 -0.20 0.18 14 1 0.00 -0.17 0.00 0.07 0.00 0.54 -0.17 0.00 -0.47 15 1 0.04 -0.16 0.23 -0.09 0.00 -0.04 0.14 -0.02 -0.03 16 1 0.04 -0.17 0.22 -0.09 -0.06 -0.24 0.06 0.20 0.18 7 8 9 A" A' A' Frequencies -- 459.8100 494.2296 858.6142 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6241 IR Inten -- 2.7434 0.0405 0.1235 Raman Activ -- 0.6541 8.1828 5.1424 Depolar (P) -- 0.7500 0.2000 0.7296 Depolar (U) -- 0.8571 0.3334 0.8437 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.02 -0.02 -0.09 -0.05 -0.01 -0.03 0.00 2 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 0.13 3 6 0.03 -0.09 0.02 -0.02 0.09 -0.05 -0.01 0.03 0.00 4 6 -0.03 0.09 0.02 -0.02 0.09 0.05 -0.01 0.03 0.00 5 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 -0.13 6 6 -0.03 -0.09 0.02 -0.02 -0.09 0.05 -0.01 -0.03 0.00 7 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 0.13 -0.03 -0.38 8 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.00 0.08 0.21 9 1 -0.10 0.00 -0.13 0.04 0.00 0.31 0.07 0.00 -0.23 10 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 0.00 -0.08 0.21 11 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 0.13 0.03 -0.38 12 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 0.13 0.03 0.38 13 1 -0.05 0.36 0.09 -0.04 0.32 0.12 0.00 -0.08 -0.21 14 1 0.10 0.00 -0.13 0.04 0.00 -0.31 0.07 0.00 0.23 15 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 0.13 -0.03 0.38 16 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.00 0.08 -0.21 10 11 12 A' A" A' Frequencies -- 865.6746 872.1524 886.1547 Red. masses -- 1.2601 1.4579 1.0882 Frc consts -- 0.5564 0.6534 0.5035 IR Inten -- 15.9290 71.9986 7.3979 Raman Activ -- 1.1354 6.2443 0.6253 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 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 3 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 4 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 6 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 7 1 -0.04 0.06 -0.29 0.04 0.01 -0.38 0.20 -0.07 -0.37 8 1 0.03 -0.12 -0.37 -0.02 0.02 0.12 -0.02 0.18 0.18 9 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 10 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.02 0.18 -0.18 11 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 12 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 13 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.02 0.18 0.18 14 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 15 1 -0.04 0.06 0.29 -0.04 -0.01 -0.38 0.20 -0.07 0.37 16 1 0.03 -0.12 0.37 0.02 -0.02 0.12 -0.02 0.18 -0.18 13 14 15 A" A" A' Frequencies -- 981.3749 1085.3786 1105.9526 Red. masses -- 1.2297 1.0422 1.8268 Frc consts -- 0.6978 0.7234 1.3165 IR Inten -- 0.0000 0.0000 2.6601 Raman Activ -- 0.7815 3.8347 7.1522 Depolar (P) -- 0.7500 0.7500 0.0464 Depolar (U) -- 0.8571 0.8571 0.0886 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 -0.01 -0.01 -0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.11 3 6 -0.07 0.03 0.00 0.02 -0.01 0.01 -0.01 0.11 0.04 4 6 0.07 -0.03 0.00 -0.02 0.01 0.01 -0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.00 0.11 6 6 -0.07 -0.03 0.00 0.02 0.01 -0.01 -0.01 -0.11 -0.04 7 1 -0.19 0.11 0.27 0.14 -0.15 0.25 0.23 -0.20 -0.18 8 1 0.04 -0.20 -0.27 -0.01 0.26 -0.24 0.01 0.07 -0.09 9 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.11 0.00 0.41 10 1 -0.04 -0.20 0.27 0.01 0.26 0.24 0.01 -0.07 -0.09 11 1 0.19 0.11 -0.27 -0.14 -0.15 -0.25 0.23 0.20 -0.18 12 1 -0.19 -0.11 -0.27 0.14 0.15 -0.25 0.23 0.20 0.18 13 1 0.04 0.20 0.27 -0.01 -0.26 0.24 0.01 -0.07 0.09 14 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.11 0.00 -0.41 15 1 0.19 -0.11 0.27 -0.14 0.15 0.25 0.23 -0.20 0.18 16 1 -0.04 0.20 -0.27 0.01 -0.26 -0.24 0.01 0.07 0.09 16 17 18 A' A" A' Frequencies -- 1119.4366 1131.2995 1160.8727 Red. masses -- 1.0766 1.9121 1.2593 Frc consts -- 0.7949 1.4419 0.9999 IR Inten -- 0.2046 26.5299 0.1517 Raman Activ -- 0.0001 0.1152 19.2419 Depolar (P) -- 0.6458 0.7500 0.3211 Depolar (U) -- 0.7848 0.8571 0.4861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.02 0.00 0.03 3 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.02 0.00 -0.03 6 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 0.10 -0.20 0.36 8 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 0.01 0.03 0.24 9 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 -0.13 10 1 0.01 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 11 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 0.10 0.20 0.36 12 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 0.10 0.20 -0.36 13 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 0.01 -0.03 -0.24 14 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 0.13 15 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 0.10 -0.20 -0.36 16 1 -0.01 0.25 0.25 0.01 0.08 -0.17 0.01 0.03 -0.24 19 20 21 A" A' A" Frequencies -- 1162.6706 1188.3600 1198.3559 Red. masses -- 1.2210 1.2192 1.2364 Frc consts -- 0.9724 1.0144 1.0461 IR Inten -- 31.4673 0.0000 0.0000 Raman Activ -- 2.9770 5.4299 6.9400 Depolar (P) -- 0.7500 0.1485 0.7500 Depolar (U) -- 0.8571 0.2587 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 0.00 0.01 -0.07 2 6 -0.04 0.00 0.06 0.05 0.00 -0.03 0.00 0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 -0.03 -0.02 -0.03 -0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 0.04 0.00 0.06 0.05 0.00 0.03 0.00 -0.01 0.00 6 6 -0.03 0.02 -0.03 -0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.02 -0.07 0.35 -0.02 0.06 -0.03 -0.04 -0.05 0.33 8 1 0.03 -0.02 -0.09 -0.03 0.02 0.38 0.00 -0.02 0.36 9 1 0.05 0.00 -0.46 -0.02 0.00 0.44 0.00 0.02 0.00 10 1 0.03 0.02 -0.09 -0.03 -0.02 0.38 0.00 -0.02 -0.36 11 1 -0.02 0.07 0.35 -0.02 -0.06 -0.03 0.04 -0.05 -0.33 12 1 0.02 -0.07 0.35 -0.02 -0.06 0.03 -0.04 0.05 -0.33 13 1 -0.03 -0.02 -0.09 -0.03 -0.02 -0.38 0.00 0.02 -0.36 14 1 -0.05 0.00 -0.46 -0.02 0.00 -0.44 0.00 -0.02 0.00 15 1 0.02 0.07 0.35 -0.02 0.06 0.03 0.04 0.05 0.33 16 1 -0.03 0.02 -0.09 -0.03 0.02 -0.38 0.00 0.02 0.36 22 23 24 A" A' A" Frequencies -- 1218.6857 1396.7380 1403.2465 Red. masses -- 1.2708 1.4482 2.0928 Frc consts -- 1.1120 1.6646 2.4280 IR Inten -- 20.3495 3.5345 2.1005 Raman Activ -- 3.2452 7.0540 2.6182 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 -0.03 0.07 0.05 -0.05 -0.02 0.09 -0.02 0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 -0.04 3 6 0.00 0.03 0.07 -0.05 -0.05 0.02 0.09 0.02 0.03 4 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 -0.09 -0.02 0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 -0.04 6 6 0.00 0.03 0.07 0.05 -0.05 0.02 -0.09 0.02 0.03 7 1 0.10 -0.05 -0.13 0.06 -0.08 0.11 -0.04 0.07 -0.15 8 1 0.01 0.06 -0.45 0.05 -0.20 0.23 0.07 -0.41 0.06 9 1 0.02 0.00 -0.14 0.00 0.50 0.00 -0.18 0.00 -0.04 10 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 0.07 0.41 0.06 11 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 -0.04 -0.07 -0.15 12 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 0.04 0.07 -0.15 13 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 -0.07 -0.41 0.06 14 1 -0.02 0.00 -0.14 0.00 0.50 0.00 0.18 0.00 -0.04 15 1 -0.10 0.05 -0.13 0.06 -0.08 -0.11 0.04 -0.07 -0.15 16 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 -0.07 0.41 0.06 25 26 27 A' A" A' Frequencies -- 1417.7908 1423.7285 1583.0945 Red. masses -- 1.8757 1.3463 1.3349 Frc consts -- 2.2214 1.6078 1.9712 IR Inten -- 0.1073 0.0000 10.4101 Raman Activ -- 9.9463 8.8163 0.0186 Depolar (P) -- 0.0500 0.7500 0.7499 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.01 0.06 -0.04 0.02 -0.03 -0.01 -0.02 2 6 0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.08 -0.01 -0.01 -0.06 -0.04 -0.02 0.03 -0.01 0.02 4 6 -0.08 -0.01 0.01 0.06 0.04 -0.02 0.03 -0.01 -0.02 5 6 0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.08 0.01 0.01 -0.06 0.04 0.02 -0.03 -0.01 0.02 7 1 0.06 -0.08 0.10 0.06 -0.05 -0.01 0.24 -0.19 0.08 8 1 -0.06 0.39 -0.20 0.05 -0.19 0.02 -0.03 -0.15 -0.01 9 1 0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 10 1 -0.06 -0.39 -0.20 -0.05 -0.19 -0.02 0.03 -0.15 0.01 11 1 0.06 0.08 0.10 -0.06 -0.05 0.01 -0.24 -0.19 -0.08 12 1 0.06 0.08 -0.10 0.06 0.05 0.01 -0.24 -0.19 0.08 13 1 -0.06 -0.39 0.20 0.05 0.19 -0.02 0.03 -0.15 -0.01 14 1 0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 0.06 -0.08 -0.10 -0.06 0.05 -0.01 0.24 -0.19 -0.08 16 1 -0.06 0.39 0.20 -0.05 0.19 0.02 -0.03 -0.15 0.01 28 29 30 A" A" A' Frequencies -- 1599.8109 1671.5161 1687.2042 Red. masses -- 1.1981 1.2693 1.3608 Frc consts -- 1.8066 2.0895 2.2823 IR Inten -- 0.0000 0.5778 4.2671 Raman Activ -- 9.3023 3.5436 16.9737 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 -0.03 0.01 0.00 0.04 -0.06 0.01 -0.04 0.09 0.01 2 6 0.00 0.08 0.00 -0.03 0.00 -0.02 0.02 -0.07 0.01 3 6 0.03 0.01 0.00 0.04 0.06 0.01 -0.01 0.01 -0.02 4 6 -0.03 -0.01 0.00 -0.04 -0.06 0.01 -0.01 0.01 0.02 5 6 0.00 -0.08 0.00 0.03 0.00 -0.02 0.02 -0.07 -0.01 6 6 0.03 -0.01 0.00 -0.04 0.06 0.01 -0.04 0.09 -0.01 7 1 0.30 -0.19 0.03 -0.33 0.16 -0.03 0.43 -0.17 -0.03 8 1 -0.04 -0.26 -0.05 0.06 0.32 0.04 -0.08 -0.46 -0.11 9 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.03 0.16 0.00 10 1 0.04 -0.26 0.05 0.06 -0.32 0.04 -0.01 0.01 0.01 11 1 -0.30 -0.19 -0.03 -0.33 -0.16 -0.03 0.06 0.06 0.05 12 1 0.30 0.19 -0.03 0.33 0.16 -0.03 0.06 0.06 -0.05 13 1 -0.04 0.26 0.05 -0.06 0.32 0.04 -0.01 0.01 -0.01 14 1 0.00 0.29 0.00 0.04 0.00 0.00 0.03 0.16 0.00 15 1 -0.30 0.19 0.03 0.33 -0.16 -0.03 0.43 -0.17 0.03 16 1 0.04 0.26 -0.05 -0.06 -0.32 0.04 -0.08 -0.46 0.11 31 32 33 A' A" A" Frequencies -- 1687.2569 1747.8194 3302.0240 Red. masses -- 1.3614 2.8583 1.0706 Frc consts -- 2.2834 5.1446 6.8776 IR Inten -- 4.2552 0.0000 0.3188 Raman Activ -- 16.9815 22.1478 20.4688 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 -0.01 -0.01 -0.02 -0.03 0.12 -0.02 -0.01 0.02 0.00 2 6 0.02 0.07 0.01 0.00 -0.22 0.00 -0.04 0.00 -0.01 3 6 -0.04 -0.09 0.01 0.03 0.12 0.02 0.00 -0.02 0.00 4 6 -0.04 -0.09 -0.01 -0.03 -0.12 0.02 0.00 0.02 0.00 5 6 0.02 0.07 -0.01 0.00 0.22 0.00 0.04 0.00 -0.01 6 6 -0.01 -0.01 0.02 0.03 -0.12 -0.02 0.01 -0.02 0.00 7 1 0.06 -0.06 0.05 0.20 0.00 -0.01 -0.13 -0.23 -0.05 8 1 -0.01 -0.01 0.01 -0.08 -0.30 -0.01 0.20 -0.01 0.00 9 1 0.03 -0.16 0.00 0.00 0.38 0.00 0.53 0.00 0.09 10 1 -0.08 0.46 -0.11 0.08 -0.30 0.01 0.18 0.01 0.00 11 1 0.43 0.17 -0.03 -0.20 0.00 0.01 -0.12 0.21 -0.04 12 1 0.43 0.17 0.03 0.20 0.00 0.01 0.12 -0.21 -0.04 13 1 -0.08 0.46 0.11 -0.08 0.30 0.01 -0.18 -0.01 0.00 14 1 0.03 -0.16 0.00 0.00 -0.38 0.00 -0.53 0.00 0.09 15 1 0.06 -0.06 -0.05 -0.20 0.00 -0.01 0.13 0.23 -0.05 16 1 -0.01 -0.01 -0.01 0.08 0.30 -0.01 -0.20 0.01 0.00 34 35 36 A" A' A" Frequencies -- 3302.7446 3307.3624 3308.8950 Red. masses -- 1.0590 1.0815 1.0757 Frc consts -- 6.8060 6.9702 6.9394 IR Inten -- 0.0040 27.4869 31.1375 Raman Activ -- 26.9225 77.4596 2.2724 Depolar (P) -- 0.7500 0.7028 0.7500 Depolar (U) -- 0.8571 0.8254 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 3 6 0.02 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 4 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 6 6 0.02 -0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 7 1 -0.15 -0.25 -0.05 -0.09 -0.15 -0.03 -0.10 -0.16 -0.03 8 1 0.39 -0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 9 1 -0.02 0.00 0.00 0.64 0.00 0.11 -0.41 0.00 -0.07 10 1 -0.39 -0.02 0.00 0.06 0.00 0.00 0.35 0.02 0.00 11 1 0.16 -0.26 0.05 -0.09 0.15 -0.03 -0.10 0.17 -0.03 12 1 -0.16 0.26 0.05 -0.09 0.15 0.03 0.10 -0.17 -0.03 13 1 0.39 0.02 0.00 0.06 0.00 0.00 -0.35 -0.02 0.00 14 1 0.02 0.00 0.00 0.64 0.00 -0.11 0.41 0.00 -0.07 15 1 0.15 0.25 -0.05 -0.09 -0.15 0.03 0.10 0.16 -0.03 16 1 -0.39 0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 37 38 39 A' A' A" Frequencies -- 3317.4005 3324.5443 3379.7027 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8453 6.9317 7.5040 IR Inten -- 30.8998 1.1125 0.0000 Raman Activ -- 0.2710 361.9049 23.5478 Depolar (P) -- 0.7017 0.0787 0.7500 Depolar (U) -- 0.8247 0.1459 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.02 -0.03 0.00 -0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 0.02 0.03 0.00 0.04 -0.03 0.01 4 6 -0.02 -0.03 -0.01 0.02 0.03 0.00 -0.04 0.03 0.01 5 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.03 0.01 0.02 -0.03 0.00 0.04 0.03 -0.01 7 1 0.17 0.29 0.06 0.15 0.26 0.05 0.19 0.34 0.07 8 1 -0.37 0.02 0.00 -0.36 0.02 0.00 0.30 -0.03 0.00 9 1 0.00 0.00 0.00 0.22 0.00 0.04 0.00 0.00 0.00 10 1 0.36 0.02 0.00 -0.36 -0.02 0.00 -0.30 -0.03 0.00 11 1 -0.17 0.29 -0.06 0.15 -0.26 0.05 -0.19 0.34 -0.07 12 1 -0.17 0.29 0.06 0.15 -0.26 -0.05 0.19 -0.34 -0.07 13 1 0.36 0.02 0.00 -0.36 -0.02 0.00 0.30 0.03 0.00 14 1 0.00 0.00 0.00 0.22 0.00 -0.04 0.00 0.00 0.00 15 1 0.17 0.29 -0.06 0.15 0.26 -0.05 -0.19 -0.34 0.07 16 1 -0.37 0.02 0.00 -0.36 0.02 0.00 -0.30 0.03 0.00 40 41 42 A" A' A' Frequencies -- 3383.8114 3396.7343 3403.5651 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5206 7.5726 7.6025 IR Inten -- 1.5941 12.6110 40.1008 Raman Activ -- 36.0488 92.0552 97.8961 Depolar (P) -- 0.7500 0.7500 0.6021 Depolar (U) -- 0.8571 0.8571 0.7516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 4 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 0.00 7 1 0.18 0.33 0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.06 8 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 9 1 0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 10 1 0.30 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 12 1 -0.18 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 13 1 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 14 1 -0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 0.02 15 1 -0.18 -0.33 0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.06 16 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.90974 480.02909 758.05608 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21767 0.18043 0.11426 Rotational constants (GHZ): 4.53555 3.75965 2.38075 1 imaginary frequencies ignored. Zero-point vibrational energy 398761.4 (Joules/Mol) 95.30626 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.14 549.92 568.75 635.70 660.76 (Kelvin) 661.56 711.09 1235.35 1245.51 1254.83 1274.98 1411.98 1561.62 1591.22 1610.62 1627.69 1670.23 1672.82 1709.78 1724.16 1753.41 2009.59 2018.96 2039.88 2048.43 2277.72 2301.77 2404.94 2427.51 2427.58 2514.72 4750.87 4751.91 4758.55 4760.76 4772.99 4783.27 4862.63 4868.54 4887.14 4896.96 Zero-point correction= 0.151880 (Hartree/Particle) Thermal correction to Energy= 0.157509 Thermal correction to Enthalpy= 0.158453 Thermal correction to Gibbs Free Energy= 0.123035 Sum of electronic and zero-point Energies= -231.450922 Sum of electronic and thermal Energies= -231.445293 Sum of electronic and thermal Enthalpies= -231.444349 Sum of electronic and thermal Free Energies= -231.479768 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.838 21.558 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.061 15.596 8.941 Vibration 1 0.620 1.897 2.609 Vibration 2 0.752 1.508 1.030 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 0.255921D-56 -56.591895 -130.307653 Total V=0 0.185351D+14 13.267996 30.550689 Vib (Bot) 0.642813D-69 -69.191915 -159.320273 Vib (Bot) 1 0.130548D+01 0.115769 0.266567 Vib (Bot) 2 0.472314D+00 -0.325769 -0.750111 Vib (Bot) 3 0.452435D+00 -0.344444 -0.793111 Vib (Bot) 4 0.390686D+00 -0.408172 -0.939852 Vib (Bot) 5 0.370592D+00 -0.431104 -0.992654 Vib (Bot) 6 0.369968D+00 -0.431836 -0.994340 Vib (Bot) 7 0.334243D+00 -0.475937 -1.095886 Vib (V=0) 0.465560D+01 0.667975 1.538070 Vib (V=0) 1 0.189795D+01 0.278285 0.640775 Vib (V=0) 2 0.118781D+01 0.074747 0.172110 Vib (V=0) 3 0.117431D+01 0.069784 0.160683 Vib (V=0) 4 0.113454D+01 0.054818 0.126223 Vib (V=0) 5 0.112237D+01 0.050134 0.115438 Vib (V=0) 6 0.112199D+01 0.049990 0.115107 Vib (V=0) 7 0.110143D+01 0.041957 0.096610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136214D+06 5.134223 11.821986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033795 -0.000074072 0.000014434 2 6 -0.000020460 -0.000001268 -0.000064552 3 6 -0.000016341 0.000080248 0.000073658 4 6 0.000043401 0.000099284 0.000019782 5 6 -0.000059471 -0.000013699 -0.000029371 6 6 0.000036744 -0.000073132 0.000011774 7 1 0.000000731 -0.000007561 0.000000708 8 1 -0.000012704 -0.000006972 -0.000010326 9 1 -0.000027269 -0.000010442 0.000022053 10 1 0.000000878 0.000001534 -0.000001891 11 1 0.000005684 0.000007162 -0.000001903 12 1 -0.000004429 0.000003940 0.000007217 13 1 -0.000002331 0.000000512 0.000001003 14 1 0.000025461 0.000006360 -0.000025500 15 1 0.000003151 -0.000006790 -0.000001474 16 1 -0.000006840 -0.000005104 -0.000015613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099284 RMS 0.000032509 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105361 RMS 0.000022522 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07800 0.00294 0.00917 0.01564 0.01655 Eigenvalues --- 0.01702 0.03081 0.03118 0.03763 0.03994 Eigenvalues --- 0.04923 0.04999 0.05487 0.05885 0.06446 Eigenvalues --- 0.06457 0.06622 0.06646 0.06916 0.07540 Eigenvalues --- 0.08524 0.08743 0.10160 0.13078 0.13196 Eigenvalues --- 0.14243 0.16308 0.22111 0.38582 0.38613 Eigenvalues --- 0.38965 0.39085 0.39271 0.39607 0.39767 Eigenvalues --- 0.39802 0.39881 0.40182 0.40265 0.48038 Eigenvalues --- 0.48525 0.57802 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.55521 -0.55517 -0.14995 -0.14995 0.14991 R10 D42 D6 D20 D36 1 0.14991 0.11743 -0.11743 -0.11741 0.11741 Angle between quadratic step and forces= 69.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027856 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 6.79D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61048 0.00009 0.00000 0.00008 0.00008 2.61055 R2 4.04318 0.00001 0.00000 0.00080 0.00080 4.04398 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R5 2.61037 0.00011 0.00000 0.00018 0.00018 2.61055 R6 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R7 4.04337 0.00003 0.00000 0.00061 0.00061 4.04398 R8 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R10 2.61037 0.00011 0.00000 0.00018 0.00018 2.61055 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R13 2.61048 0.00009 0.00000 0.00008 0.00008 2.61055 R14 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R15 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R16 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 A1 1.80449 0.00000 0.00000 -0.00008 -0.00008 1.80442 A2 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A3 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A4 1.76400 0.00001 0.00000 0.00006 0.00006 1.76406 A5 1.59534 0.00000 0.00000 -0.00022 -0.00022 1.59512 A6 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A7 2.12362 0.00003 0.00000 0.00017 0.00017 2.12379 A8 2.04986 -0.00001 0.00000 0.00004 0.00004 2.04989 A9 2.04984 -0.00001 0.00000 0.00005 0.00005 2.04989 A10 1.80447 -0.00001 0.00000 -0.00005 -0.00005 1.80442 A11 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A12 2.08805 0.00001 0.00000 0.00004 0.00004 2.08810 A13 1.59530 0.00000 0.00000 -0.00018 -0.00018 1.59512 A14 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 A15 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A16 1.80447 -0.00001 0.00000 -0.00005 -0.00005 1.80442 A17 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 A18 1.59530 0.00000 0.00000 -0.00018 -0.00018 1.59512 A19 2.08805 0.00001 0.00000 0.00004 0.00004 2.08810 A20 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A21 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A22 2.12362 0.00003 0.00000 0.00017 0.00017 2.12379 A23 2.04984 -0.00001 0.00000 0.00005 0.00005 2.04989 A24 2.04986 -0.00001 0.00000 0.00004 0.00004 2.04989 A25 1.80449 0.00000 0.00000 -0.00008 -0.00008 1.80442 A26 1.76400 0.00001 0.00000 0.00006 0.00006 1.76406 A27 1.59534 0.00000 0.00000 -0.00022 -0.00022 1.59512 A28 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A29 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 -1.13012 0.00000 0.00000 -0.00003 -0.00003 -1.13015 D2 1.63725 0.00001 0.00000 0.00075 0.00075 1.63801 D3 -3.07189 0.00000 0.00000 -0.00006 -0.00006 -3.07194 D4 -0.30451 0.00001 0.00000 0.00072 0.00072 -0.30379 D5 0.60129 0.00000 0.00000 -0.00030 -0.00030 0.60100 D6 -2.91452 0.00001 0.00000 0.00048 0.00048 -2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.17069 0.00000 0.00000 -0.00001 -0.00001 -2.17070 D9 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 D10 2.17069 0.00000 0.00000 0.00001 0.00001 2.17070 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.01585 0.00000 0.00000 0.00005 0.00005 -2.01580 D13 -2.09665 0.00000 0.00000 -0.00004 -0.00004 -2.09669 D14 2.01585 0.00000 0.00000 -0.00005 -0.00005 2.01580 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.13010 0.00000 0.00000 0.00004 0.00004 1.13015 D17 -0.60128 0.00001 0.00000 0.00028 0.00028 -0.60100 D18 3.07188 0.00000 0.00000 0.00006 0.00006 3.07194 D19 -1.63727 -0.00002 0.00000 -0.00073 -0.00073 -1.63801 D20 2.91453 -0.00001 0.00000 -0.00050 -0.00050 2.91404 D21 0.30451 -0.00001 0.00000 -0.00072 -0.00072 0.30379 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.17066 0.00001 0.00000 0.00004 0.00004 2.17070 D24 -2.09673 0.00000 0.00000 0.00004 0.00004 -2.09669 D25 2.09673 0.00000 0.00000 -0.00004 -0.00004 2.09669 D26 -2.01579 0.00000 0.00000 0.00000 0.00000 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.17066 -0.00001 0.00000 -0.00004 -0.00004 -2.17070 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01579 0.00000 0.00000 0.00000 0.00000 2.01580 D31 -1.13010 0.00000 0.00000 -0.00004 -0.00004 -1.13015 D32 1.63727 0.00002 0.00000 0.00073 0.00073 1.63801 D33 -3.07188 0.00000 0.00000 -0.00006 -0.00006 -3.07194 D34 -0.30451 0.00001 0.00000 0.00072 0.00072 -0.30379 D35 0.60128 -0.00001 0.00000 -0.00028 -0.00028 0.60100 D36 -2.91453 0.00001 0.00000 0.00050 0.00050 -2.91404 D37 1.13012 0.00000 0.00000 0.00003 0.00003 1.13015 D38 3.07189 0.00000 0.00000 0.00006 0.00006 3.07194 D39 -0.60129 0.00000 0.00000 0.00030 0.00030 -0.60100 D40 -1.63725 -0.00001 0.00000 -0.00075 -0.00075 -1.63801 D41 0.30451 -0.00001 0.00000 -0.00072 -0.00072 0.30379 D42 2.91452 -0.00001 0.00000 -0.00048 -0.00048 2.91404 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-9.920138D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.1396 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1397 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0739 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 -DE/DX = 0.0001 ! ! R11 R(4,12) 1.0739 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0743 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0001 ! ! R14 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0739 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3898 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6385 -DE/DX = 0.0 ! ! A3 A(2,1,8) 118.8472 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0698 -DE/DX = 0.0 ! ! A5 A(6,1,8) 91.4064 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.6865 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6747 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.4482 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.4472 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3882 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.8527 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.6367 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.4041 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.072 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.6838 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3882 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.072 -DE/DX = 0.0 ! ! A18 A(3,4,13) 91.4041 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.6367 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.8527 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.6838 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6747 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.4472 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.4482 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3898 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.0698 -DE/DX = 0.0 ! ! A27 A(1,6,16) 91.4064 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6385 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8472 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.6865 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.751 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 93.8078 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.0061 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -17.4473 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 34.4516 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -166.9896 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -124.3713 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) 120.1291 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.3713 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -115.4995 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -120.1291 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 115.4995 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.7502 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -34.4505 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 176.006 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -93.8088 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) 166.9905 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) 17.447 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 124.3697 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -120.1339 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 120.1339 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) -115.4964 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -124.3697 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 115.4964 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.7502 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 93.8088 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -176.006 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) -17.447 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 34.4505 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) -166.9905 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.751 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 176.0061 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -34.4516 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) -93.8078 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) 17.4473 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) 166.9896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|SL4911|26-Nov-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||An ti_2_DFT||0,1|C,-0.6651387841,-2.718503988,-0.0420807396|C,-1.40878791 12,-1.5568741193,0.0345982963|C,-0.8780558408,-0.3882480476,0.54524338 29|C,0.6682098015,0.1044467158,-0.8491926936|C,0.5997673984,-0.9168775 651,-1.776734704|C,0.8810543263,-2.2258323358,-1.436451406|H,-1.088742 4285,-3.5907847117,-0.5036119067|H,0.0568421634,-2.9234188201,0.726565 5881|H,-2.2643054356,-1.4717933685,-0.6130216486|H,-0.1692168443,-0.44 91259833,1.3501428484|H,-1.4636153417,0.5118843059,0.5304304221|H,0.38 07377947,1.0995602571,-1.1328236014|H,1.4150941031,0.0556913559,-0.078 6028217|H,-0.0004963585,-0.7504639624,-2.6545447613|H,0.7554786524,-3. 0031508381,-2.1667468415|H,1.6411431261,-2.4186046624,-0.7021710777||V ersion=EM64W-G09RevD.01|State=1-A'|HF=-231.6028024|RMSD=2.053e-010|RMS F=3.251e-005|ZeroPoint=0.1518802|Thermal=0.1575089|Dipole=0.042732,-0. 007392,0.0447729|DipoleDeriv=-0.0111776,0.0434114,0.1115995,0.0414547, 0.0656652,0.0232812,-0.1078119,-0.0531127,0.1388226,-0.1074548,-0.0570 956,0.2133029,-0.1210309,-0.1019968,0.0764583,0.4669833,0.0996277,-0.2 976131,0.0055273,-0.1024743,0.0809856,0.0056866,0.054619,-0.0464594,-0 .1211345,-0.0086194,0.1331009,0.1416714,0.060443,-0.0953553,-0.052147, 0.0742799,-0.0113723,0.1051999,-0.0443009,-0.0227041,-0.3619253,-0.139 5087,0.4484321,-0.0755691,-0.0879348,0.0372592,0.1947532,0.0140848,-0. 0572046,0.1408723,0.0076673,-0.1125663,0.0140673,0.030112,0.0202435,0. 108415,0.0917103,0.022326,0.0376958,-0.0902269,-0.0406293,-0.0611269,- 0.079165,-0.0235297,-0.0329592,-0.0127261,0.0562715,0.0134231,0.011835 9,-0.1033998,-0.0065988,0.0112155,-0.0043774,-0.0725056,0.0560247,-0.0 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78,0.00005947,0.00001370,0.00002937,-0.00003674,0.00007313,-0.00001177 ,-0.00000073,0.00000756,-0.00000071,0.00001270,0.00000697,0.00001033,0 .00002727,0.00001044,-0.00002205,-0.00000088,-0.00000153,0.00000189,-0 .00000568,-0.00000716,0.00000190,0.00000443,-0.00000394,-0.00000722,0. 00000233,-0.00000051,-0.00000100,-0.00002546,-0.00000636,0.00002550,-0 .00000315,0.00000679,0.00000147,0.00000684,0.00000510,0.00001561|||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 15:27:40 2013.