Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss file s\qts2new\take13.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt=(calcfc,qst2,noeigen) freq hf/3-21g* geom=connectivity ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.58934 2.76045 2.06146 C -0.34498 1.8683 1.71219 C -0.18299 0.81019 0.65114 C -1.31001 1.23805 -0.33116 C -1.85136 2.44019 0.39923 C -1.8626 3.69129 -0.07563 H 0.41383 3.50613 2.83118 H -1.31599 1.89087 2.21062 H -2.24966 2.24534 1.39682 H -1.47522 3.93145 -1.06334 H -2.26112 4.52163 0.49972 H 1.56992 2.77542 1.59077 H -0.34913 -0.20909 1.03078 H 0.81166 0.81529 0.18477 H -0.93121 1.47696 -1.33431 H -2.05574 0.43881 -0.4567 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.40558 -0.97489 -0.87596 C -0.69529 0.05261 -0.93942 C -0.80843 1.0059 -1.87179 C 0.5502 1.78503 1.12699 C 0.13941 0.53127 0.90293 C 1.03006 -0.61677 0.50241 H 0.03031 -2.00914 -0.88834 H -1.43887 -0.00381 -0.14213 H -0.92152 0.29287 0.9998 H 2.08954 -0.33579 0.42874 H 0.97595 -1.46685 1.1989 H 1.12381 -0.8896 -1.70285 H -1.62202 1.72515 -1.86363 H -0.09022 1.10003 -2.68335 H 1.59712 2.06767 1.04092 H -0.13981 2.57515 1.40789 Iteration 1 RMS(Cart)= 0.09450583 RMS(Int)= 0.91013776 Iteration 2 RMS(Cart)= 0.05323786 RMS(Int)= 0.90427469 Iteration 3 RMS(Cart)= 0.04861254 RMS(Int)= 0.90233925 Iteration 4 RMS(Cart)= 0.04431503 RMS(Int)= 0.90306494 Iteration 5 RMS(Cart)= 0.03936230 RMS(Int)= 0.90578586 Iteration 6 RMS(Cart)= 0.03532230 RMS(Int)= 0.90988816 Iteration 7 RMS(Cart)= 0.03339307 RMS(Int)= 0.91328749 Iteration 8 RMS(Cart)= 0.01924759 RMS(Int)= 0.91562586 Iteration 9 RMS(Cart)= 0.00227623 RMS(Int)= 0.91656402 Iteration 10 RMS(Cart)= 0.00096900 RMS(Int)= 0.91692435 Iteration 11 RMS(Cart)= 0.00047724 RMS(Int)= 0.91706813 Iteration 12 RMS(Cart)= 0.00026579 RMS(Int)= 0.91712929 Iteration 13 RMS(Cart)= 0.00015987 RMS(Int)= 0.91715748 Iteration 14 RMS(Cart)= 0.00009959 RMS(Int)= 0.91717161 Iteration 15 RMS(Cart)= 0.00006290 RMS(Int)= 0.91717926 Iteration 16 RMS(Cart)= 0.00003994 RMS(Int)= 0.91718365 Iteration 17 RMS(Cart)= 0.00002541 RMS(Int)= 0.91718628 Iteration 18 RMS(Cart)= 0.00001618 RMS(Int)= 0.91718789 Iteration 19 RMS(Cart)= 0.00001030 RMS(Int)= 0.91718890 Iteration 20 RMS(Cart)= 0.00000656 RMS(Int)= 0.91718953 Iteration 21 RMS(Cart)= 0.00000418 RMS(Int)= 0.91718993 Iteration 22 RMS(Cart)= 0.00000266 RMS(Int)= 0.91719019 Iteration 23 RMS(Cart)= 0.00000170 RMS(Int)= 0.91719035 Iteration 24 RMS(Cart)= 0.00000108 RMS(Int)= 0.91719045 Iteration 25 RMS(Cart)= 0.00000069 RMS(Int)= 0.91719052 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.91719056 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91719058 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91719060 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91719061 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91719062 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91719062 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91719063 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91719063 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91719063 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5289 2.6823 0.1597 0.1534 0.9608 2 6.3932 4.7023 -1.7273 -1.6909 0.9789 3 2.0522 2.0657 0.0135 0.0135 1.0000 4 2.0556 2.0658 0.0102 0.0102 1.0000 5 2.8482 2.6943 -0.1597 -0.1539 0.9641 6 2.0630 2.0630 0.0000 0.0000 7 2.9386 4.6295 1.7273 1.6909 0.9789 8 2.0793 2.0657 -0.0135 -0.0135 1.0000 9 2.0760 2.0658 -0.0102 -0.0102 1.0000 10 2.8482 2.6943 -0.1597 -0.1539 0.9641 11 2.0760 2.0658 -0.0102 -0.0102 1.0000 12 2.0793 2.0657 -0.0135 -0.0135 1.0000 13 2.5289 2.6823 0.1597 0.1534 0.9608 14 2.0630 2.0630 0.0000 0.0000 15 2.0557 2.0658 0.0102 0.0102 1.0000 16 2.0522 2.0657 0.0135 0.0135 1.0000 17 1.0616 1.3982 0.3418 0.3366 0.9845 18 2.1293 2.1234 -0.0783 -0.0059 0.0753 19 2.1242 2.0955 -0.0748 -0.0288 0.3844 20 1.7129 1.7310 0.1149 0.0180 0.1568 21 1.9565 1.8676 0.0057 -0.0889 22 2.0297 2.0204 -0.0836 -0.0093 0.1106 23 2.1855 2.1866 0.0000 0.0011 24 2.0807 2.0487 -0.0318 -0.0320 1.0049 25 2.0170 2.0479 0.0318 0.0309 0.9714 26 1.7453 1.4127 -0.3419 -0.3327 0.9731 27 1.9727 2.0962 0.0783 0.1234 1.5770 28 1.9746 2.0686 0.0748 0.0940 1.2560 29 1.9427 1.8975 -0.1149 -0.0452 0.3936 30 1.9679 2.0445 -0.0057 0.0766 31 1.8624 1.8976 0.0836 0.0352 0.4206 32 1.7453 1.4127 -0.3418 -0.3327 0.9731 33 1.9679 2.0445 -0.0057 0.0766 34 1.9427 1.8975 -0.1149 -0.0452 0.3936 35 1.9746 2.0686 0.0748 0.0940 1.2561 36 1.9727 2.0962 0.0783 0.1234 1.5770 37 1.8624 1.8976 0.0836 0.0352 0.4206 38 2.1855 2.1866 0.0000 0.0011 39 2.0170 2.0479 0.0318 0.0309 0.9714 40 2.0807 2.0487 -0.0318 -0.0320 1.0049 41 1.0616 1.3982 0.3419 0.3366 0.9845 42 1.9565 1.8676 0.0057 -0.0889 43 1.7129 1.7310 0.1149 0.0180 0.1568 44 2.1242 2.0955 -0.0748 -0.0288 0.3844 45 2.1293 2.1234 -0.0783 -0.0059 0.0753 46 2.0297 2.0204 -0.0836 -0.0093 0.1106 47 1.7220 1.8957 0.1755 0.1737 0.9894 48 -1.4073 -1.2436 0.1753 0.1638 0.9343 49 3.1347 -2.7339 -2.6390 -5.8686 2.2238 50 0.0053 0.4100 0.5024 0.4047 0.8056 51 -0.0110 0.0803 -0.0065 0.0913 52 -3.1404 -3.0589 3.1348 0.0815 0.0260 53 0.0000 0.0000 0.0000 0.0000 54 -2.0076 -2.0696 -0.0472 -0.0621 1.3144 55 2.1331 2.1078 -0.0222 -0.0254 1.1443 56 -2.1332 -2.1078 0.0222 0.0254 1.1443 57 2.1425 2.1057 -0.0251 -0.0367 1.4647 58 0.0000 0.0000 0.0000 0.0000 59 2.0076 2.0696 0.0472 0.0621 1.3144 60 0.0000 0.0000 0.0000 0.0000 61 -2.1425 -2.1057 0.0251 0.0367 1.4647 62 -2.0730 -1.9028 0.1755 0.1703 0.9703 63 2.1433 2.5225 -2.6390 0.3792 -0.1437 64 0.0241 0.1226 -0.0066 0.0985 65 1.0567 1.2365 0.1753 0.1797 1.0253 66 -1.0101 -0.6214 0.5024 0.3886 0.7736 67 -3.1293 -3.0213 3.1348 0.1080 0.0344 68 0.0000 0.0000 0.0000 0.0000 69 2.1020 2.0506 -0.0472 -0.0514 1.0894 70 -2.0888 -2.0740 -0.0222 0.0149 -0.6706 71 2.0888 2.0740 0.0222 -0.0149 -0.6710 72 -2.0923 -2.1586 -0.0251 -0.0663 2.6453 73 0.0000 0.0000 0.0000 0.0000 74 -2.1020 -2.0506 0.0472 0.0514 1.0894 75 0.0000 0.0000 0.0000 0.0000 76 2.0923 2.1586 0.0251 0.0663 2.6453 77 2.0731 1.9028 -0.1755 -0.1703 0.9703 78 -1.0567 -1.2365 -0.1753 -0.1798 1.0253 79 -0.0241 -0.1226 0.0065 -0.0985 80 3.1293 3.0213 -3.1348 -0.1080 0.0344 81 -2.1433 -2.5225 2.6390 -0.3792 -0.1437 82 1.0101 0.6215 -0.5024 -0.3887 0.7736 83 -1.7220 -1.8957 -0.1755 -0.1736 0.9894 84 0.0110 -0.0803 0.0066 -0.0913 85 -3.1347 2.7339 2.6390 5.8686 2.2238 86 1.4073 1.2436 -0.1753 -0.1638 0.9343 87 3.1404 3.0589 -3.1348 -0.0815 0.0260 88 -0.0053 -0.4100 -0.5024 -0.4047 0.8056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4194 1.3382 1.5072 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.4883 3.3831 1.555 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0931 1.086 1.1003 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.0932 1.0878 1.0986 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.4258 1.5072 1.3382 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0917 1.0917 1.0917 calculate D2E/DX2 analyti! ! R7 R(3,4) 2.4498 1.555 3.3831 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0931 1.1003 1.086 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.0932 1.0986 1.0878 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.4258 1.5072 1.3382 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.0932 1.0986 1.0878 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0931 1.1003 1.086 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.4194 1.3382 1.5072 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.0917 1.0917 1.0917 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0932 1.0878 1.0986 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.0931 1.086 1.1003 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 80.1106 60.8273 100.0 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 121.6617 121.9995 113.03 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 120.0611 121.7089 113.1355 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 99.1768 98.1445 111.3097 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 107.0064 112.0983 112.7524 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 115.7612 116.2912 106.7073 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 125.2841 125.2196 125.2198 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 117.3795 119.213 115.5639 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 117.3362 115.564 119.2129 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 80.9392 100.0 60.8263 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 120.1025 113.03 121.9994 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 118.5198 113.1355 121.7089 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 108.7187 111.3097 98.1446 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 117.1426 112.7525 112.0994 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 108.7227 106.7073 116.2913 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 80.9397 100.0 60.8273 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 117.142 112.7524 112.0983 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 108.7187 111.3097 98.1445 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 118.5199 113.1355 121.7089 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 120.1025 113.03 121.9995 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 108.7227 106.7073 116.2912 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 125.2842 125.2198 125.2196 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 117.3363 115.5639 119.213 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 117.3794 119.2129 115.564 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 80.1101 60.8263 100.0 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 107.007 112.0994 112.7525 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 99.1768 98.1446 111.3097 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 120.061 121.7089 113.1355 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 121.6618 121.9994 113.03 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 115.7612 116.2913 106.7073 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 108.6145 98.6649 118.7781 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -71.2504 -80.6351 -60.5451 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -156.6427 179.6026 -122.8021 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 23.4923 0.3027 57.8747 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) 4.6024 -0.6314 -1.3808 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) -175.2626 -179.9314 179.2959 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) -0.0001 -0.0003 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) -118.5814 -115.0251 -120.4365 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) 120.768 122.2205 119.6818 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -120.7682 -122.2211 -119.6817 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) 120.6505 122.7542 119.8818 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) -0.0001 -0.0003 0.0 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) 118.5814 115.0251 120.4366 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) 0.0002 0.0003 0.0 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) -120.6505 -122.7541 -119.8817 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -109.0202 -118.7762 -98.666 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 144.5293 122.8041 -179.6031 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 7.0272 1.3828 0.6312 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 70.8448 60.5466 80.6345 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -35.6057 -57.8732 -0.3026 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) -173.1078 -179.2945 179.9317 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) -0.0001 0.0 -0.0003 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) 117.4889 120.4366 115.0251 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) -118.8303 -119.6817 -122.2211 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) 118.83 119.6818 122.2205 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) -123.6809 -119.8817 -122.7541 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) -0.0002 0.0 -0.0003 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) -117.4889 -120.4365 -115.0251 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) 0.0002 0.0 0.0003 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) 123.6809 119.8818 122.7542 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 109.0206 118.7781 98.6649 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -70.8444 -60.5451 -80.6351 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -7.0264 -1.3808 -0.6314 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) 173.1086 179.2959 -179.9314 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) -144.5285 -122.8021 179.6026 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 35.6065 57.8747 0.3027 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -108.6141 -98.666 -118.7762 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) -4.6015 0.6312 1.3828 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 156.6434 -179.6031 122.8041 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 71.2509 80.6345 60.5466 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) 175.2635 179.9317 -179.2945 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -23.4916 -0.3026 -57.8732 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 0.323223 3.009483 1.767006 2 6 0 -0.372263 1.778381 1.642811 3 6 0 0.106136 0.628618 0.948578 4 6 0 -1.669381 1.302671 -0.598950 5 6 0 -1.822332 2.328881 0.378945 6 6 0 -1.480218 3.694134 0.195149 7 1 0 0.116052 3.705665 2.583916 8 1 0 -1.353826 1.706399 2.115188 9 1 0 -2.233963 2.040533 1.348069 10 1 0 -0.993432 4.017085 -0.728867 11 1 0 -1.940089 4.486248 0.791812 12 1 0 1.273477 3.156489 1.246939 13 1 0 -0.118595 -0.372475 1.325725 14 1 0 1.130493 0.638039 0.566914 15 1 0 -1.367910 1.586526 -1.610683 16 1 0 -2.402609 0.494623 -0.665011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419414 0.000000 3 C 2.526949 1.425756 0.000000 4 C 3.532906 2.633307 2.449826 0.000000 5 C 2.644492 2.000776 2.633318 1.425756 0.000000 6 C 2.488349 2.644503 3.532926 2.526949 1.419415 7 H 1.093129 2.199671 3.484630 4.369528 3.242647 8 H 2.152151 1.091690 2.157331 2.762085 1.903030 9 H 2.766509 1.903029 2.762094 2.157331 1.091690 10 H 2.996368 3.320015 3.937585 2.800326 2.182740 11 H 2.873050 3.242656 4.369545 3.484632 2.199671 12 H 1.093189 2.182740 2.800328 3.937557 3.319996 13 H 3.439124 2.188853 1.093129 2.985870 3.331131 14 H 2.777706 2.171684 1.093189 3.104878 3.407852 15 H 4.036523 3.407835 3.104870 1.093189 2.171683 16 H 4.435018 3.331123 2.985871 1.093129 2.188851 6 7 8 9 10 6 C 0.000000 7 H 2.873050 0.000000 8 H 2.766517 2.525334 0.000000 9 H 2.152151 3.134094 1.214396 0.000000 10 H 1.093189 3.507487 3.682092 3.123994 0.000000 11 H 1.093129 2.837016 3.134101 2.525332 1.851685 12 H 2.996358 1.851684 3.123993 3.682080 3.127828 13 H 4.435035 4.274264 2.543770 3.209033 4.924928 14 H 4.036551 3.808899 3.116149 3.727835 4.196195 15 H 2.777706 4.928240 3.727825 3.116149 2.612556 16 H 3.439121 5.216317 3.209027 2.543771 3.794416 11 12 13 14 15 11 H 0.000000 12 H 3.507478 0.000000 13 H 5.216329 3.794424 0.000000 14 H 4.928261 2.612560 1.776838 0.000000 15 H 3.808904 4.196154 3.744457 3.447256 0.000000 16 H 4.274263 4.924905 3.151445 3.744465 1.776837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244094 1.258999 0.190121 2 6 0 -1.000388 -0.001112 -0.416069 3 6 0 -1.224995 -1.267864 0.198481 4 6 0 1.224832 -1.268007 0.198485 5 6 0 1.000388 -0.001228 -0.416069 6 6 0 1.244255 1.258853 0.190117 7 1 0 -1.418375 2.158457 -0.406143 8 1 0 -0.607198 -0.000662 -1.434493 9 1 0 0.607198 -0.000731 -1.434493 10 1 0 1.564006 1.311556 1.234169 11 1 0 1.418641 2.158290 -0.406150 12 1 0 -1.563823 1.311742 1.234177 13 1 0 -1.575852 -2.112900 -0.399636 14 1 0 -1.723717 -1.295153 1.170898 15 1 0 1.723539 -1.295357 1.170907 16 1 0 1.575593 -2.113085 -0.399629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2661618 3.7573628 2.2996664 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9039377030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724120. 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) = -231.412280902 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0028 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 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. 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700291. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-02 8.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.07D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-07 9.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-09 5.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.33D-12 3.51D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.28D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 303 with 51 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. ********************************************************************** 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 -- -11.18059 -11.17958 -11.17923 -11.17844 -11.17652 Alpha occ. eigenvalues -- -11.17565 -1.10647 -1.01467 -0.92258 -0.87912 Alpha occ. eigenvalues -- -0.82494 -0.71127 -0.66369 -0.60703 -0.60229 Alpha occ. eigenvalues -- -0.56662 -0.54249 -0.53058 -0.51127 -0.48518 Alpha occ. eigenvalues -- -0.44121 -0.26429 -0.25480 Alpha virt. eigenvalues -- 0.09108 0.11021 0.23682 0.29142 0.30318 Alpha virt. eigenvalues -- 0.31680 0.34716 0.34732 0.35451 0.35733 Alpha virt. eigenvalues -- 0.36775 0.39182 0.48827 0.50296 0.53900 Alpha virt. eigenvalues -- 0.57998 0.62031 0.83001 0.86717 0.94647 Alpha virt. eigenvalues -- 0.97102 0.98025 1.02384 1.02673 1.04085 Alpha virt. eigenvalues -- 1.05586 1.05942 1.10797 1.15136 1.21197 Alpha virt. eigenvalues -- 1.21419 1.25124 1.27503 1.30672 1.30979 Alpha virt. eigenvalues -- 1.34661 1.34810 1.35681 1.35911 1.36930 Alpha virt. eigenvalues -- 1.43149 1.45494 1.59770 1.62120 1.66925 Alpha virt. eigenvalues -- 1.76911 1.81913 2.05445 2.10497 2.30696 Alpha virt. eigenvalues -- 2.94035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268792 0.495038 -0.069983 -0.003553 -0.054450 -0.003780 2 C 0.495038 5.840416 0.433108 -0.052815 -0.493409 -0.054449 3 C -0.069983 0.433108 5.247694 0.075075 -0.052814 -0.003553 4 C -0.003553 -0.052815 0.075075 5.247698 0.433107 -0.069983 5 C -0.054450 -0.493409 -0.052814 0.433107 5.840416 0.495038 6 C -0.003780 -0.054449 -0.003553 -0.069983 0.495038 5.268789 7 H 0.388835 -0.046449 0.001723 -0.000026 0.000819 -0.000558 8 H -0.045251 0.422361 -0.044811 0.002923 -0.053002 0.001684 9 H 0.001683 -0.053002 0.002923 -0.044811 0.422361 -0.045251 10 H -0.000867 0.000957 0.000128 0.000592 -0.051052 0.392579 11 H -0.000558 0.000819 -0.000026 0.001723 -0.046449 0.388835 12 H 0.392580 -0.051052 0.000592 0.000128 0.000957 -0.000867 13 H 0.001965 -0.047168 0.387295 -0.001654 0.000561 -0.000010 14 H -0.000192 -0.052230 0.390660 -0.000142 0.001095 0.000099 15 H 0.000099 0.001095 -0.000142 0.390660 -0.052230 -0.000192 16 H -0.000010 0.000561 -0.001654 0.387295 -0.047168 0.001965 7 8 9 10 11 12 1 C 0.388835 -0.045251 0.001683 -0.000867 -0.000558 0.392580 2 C -0.046449 0.422361 -0.053002 0.000957 0.000819 -0.051052 3 C 0.001723 -0.044811 0.002923 0.000128 -0.000026 0.000592 4 C -0.000026 0.002923 -0.044811 0.000592 0.001723 0.000128 5 C 0.000819 -0.053002 0.422361 -0.051052 -0.046449 0.000957 6 C -0.000558 0.001684 -0.045251 0.392579 0.388835 -0.000867 7 H 0.463432 -0.000714 0.000106 0.000003 -0.000053 -0.022620 8 H -0.000714 0.504581 -0.029764 -0.000093 0.000106 0.001951 9 H 0.000106 -0.029764 0.504580 0.001951 -0.000714 -0.000093 10 H 0.000003 -0.000093 0.001951 0.466567 -0.022620 -0.000157 11 H -0.000053 0.000106 -0.000714 -0.022620 0.463431 0.000003 12 H -0.022620 0.001951 -0.000093 -0.000157 0.000003 0.466567 13 H -0.000047 -0.002059 0.000145 0.000001 0.000000 -0.000009 14 H 0.000027 0.002220 -0.000112 -0.000014 0.000001 0.001558 15 H 0.000001 -0.000112 0.002220 0.001558 0.000027 -0.000014 16 H 0.000000 0.000145 -0.002059 -0.000009 -0.000047 0.000001 13 14 15 16 1 C 0.001965 -0.000192 0.000099 -0.000010 2 C -0.047168 -0.052230 0.001095 0.000561 3 C 0.387295 0.390660 -0.000142 -0.001654 4 C -0.001654 -0.000142 0.390660 0.387295 5 C 0.000561 0.001095 -0.052230 -0.047168 6 C -0.000010 0.000099 -0.000192 0.001965 7 H -0.000047 0.000027 0.000001 0.000000 8 H -0.002059 0.002220 -0.000112 0.000145 9 H 0.000145 -0.000112 0.002220 -0.002059 10 H 0.000001 -0.000014 0.001558 -0.000009 11 H 0.000000 0.000001 0.000027 -0.000047 12 H -0.000009 0.001558 -0.000014 0.000001 13 H 0.482769 -0.032702 0.000010 -0.000100 14 H -0.032702 0.486345 -0.000131 0.000010 15 H 0.000010 -0.000131 0.486345 -0.032702 16 H -0.000100 0.000010 -0.032702 0.482769 Mulliken charges: 1 1 C -0.370348 2 C -0.343782 3 C -0.366215 4 C -0.366218 5 C -0.343781 6 C -0.370346 7 H 0.215522 8 H 0.239836 9 H 0.239836 10 H 0.210475 11 H 0.215522 12 H 0.210475 13 H 0.211004 14 H 0.203509 15 H 0.203508 16 H 0.211004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055649 2 C -0.103946 3 C 0.048297 4 C 0.048294 5 C -0.103945 6 C 0.055651 APT charges: 1 1 C -0.977008 2 C -0.367330 3 C -1.104735 4 C -1.104740 5 C -0.367329 6 C -0.977006 7 H 0.566743 8 H 0.346340 9 H 0.346340 10 H 0.452208 11 H 0.566743 12 H 0.452205 13 H 0.586621 14 H 0.497165 15 H 0.497162 16 H 0.586620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041940 2 C -0.020990 3 C -0.020949 4 C -0.020957 5 C -0.020989 6 C 0.041945 Electronic spatial extent (au): = 608.4412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3698 Z= -0.3786 Tot= 0.5292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7336 YY= -37.0955 ZZ= -37.0779 XY= 0.0004 XZ= 0.0000 YZ= 0.3768 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7646 YY= 1.8735 ZZ= 1.8911 XY= 0.0004 XZ= 0.0000 YZ= 0.3768 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 3.5676 ZZZ= 0.1657 XYY= 0.0006 XXY= -3.0557 XXZ= 6.6755 XZZ= 0.0001 YZZ= 0.9724 YYZ= -3.2909 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.5671 YYYY= -337.6565 ZZZZ= -91.5536 XXXY= 0.0061 XXXZ= 0.0000 YYYX= -0.0018 YYYZ= 0.1163 ZZZX= 0.0001 ZZZY= 1.5605 XXYY= -106.7210 XXZZ= -77.8612 YYZZ= -72.9045 XXYZ= -0.0040 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.259039377030D+02 E-N=-9.894099377527D+02 KE= 2.307745330945D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.113 0.002 110.484 0.000 2.028 48.556 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008788402 -0.056167639 0.003078724 2 6 0.134389046 -0.016014694 0.095099370 3 6 0.002916424 0.023075777 0.018644865 4 6 -0.008016577 0.027225209 0.009114833 5 6 -0.100254562 0.073065274 -0.109413291 6 6 -0.024775022 -0.050099365 -0.010855533 7 1 -0.008135600 -0.006217802 -0.017345430 8 1 0.065736365 -0.017622092 0.035816687 9 1 -0.043144888 0.023713221 -0.059083262 10 1 -0.005038428 -0.006742014 0.011919590 11 1 0.013813307 -0.014550410 0.001784632 12 1 -0.013347368 -0.003587831 0.004677124 13 1 -0.016993600 0.013487697 -0.011112475 14 1 -0.014468334 0.009401240 -0.005695419 15 1 0.009694876 0.000228318 0.015365015 16 1 0.016412764 0.000805110 0.018004571 ------------------------------------------------------------------- Cartesian Forces: Max 0.134389046 RMS 0.040284669 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109647710 RMS 0.036446884 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 -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.12074 -0.08841 -0.05704 -0.04343 0.01095 Eigenvalues --- 0.01154 0.01246 0.02224 0.02325 0.02379 Eigenvalues --- 0.02578 0.02631 0.02918 0.02977 0.03205 Eigenvalues --- 0.05378 0.05802 0.05876 0.06095 0.06187 Eigenvalues --- 0.06984 0.07451 0.07492 0.12053 0.12490 Eigenvalues --- 0.12525 0.14002 0.23835 0.31952 0.33107 Eigenvalues --- 0.34907 0.35067 0.35244 0.35455 0.35476 Eigenvalues --- 0.35863 0.35880 0.36004 0.36159 0.39306 Eigenvalues --- 0.42640 0.788251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D39 D4 1 -0.58347 0.58347 -0.16634 0.16633 -0.16604 D42 D36 D20 D35 D17 1 0.16603 0.16222 -0.16222 0.16195 -0.16195 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05395 -0.05395 0.01873 -0.12074 2 R2 -0.58347 0.58347 0.00000 -0.08841 3 R3 0.00457 -0.00457 0.00000 -0.05704 4 R4 0.00344 -0.00344 -0.01762 -0.04343 5 R5 -0.05395 0.05395 0.00000 0.01095 6 R6 0.00000 0.00000 -0.00071 0.01154 7 R7 0.58347 -0.58347 0.00000 0.01246 8 R8 -0.00457 0.00457 0.00000 0.02224 9 R9 -0.00344 0.00344 -0.00761 0.02325 10 R10 -0.05395 0.05395 0.00000 0.02379 11 R11 -0.00344 0.00344 0.00000 0.02578 12 R12 -0.00457 0.00457 0.00206 0.02631 13 R13 0.05395 -0.05395 0.01712 0.02918 14 R14 0.00000 0.00000 0.00000 0.02977 15 R15 0.00344 -0.00344 0.00000 0.03205 16 R16 0.00457 -0.00457 -0.00073 0.05378 17 A1 0.11353 -0.11353 0.00761 0.05802 18 A2 -0.01396 0.01396 0.00000 0.05876 19 A3 -0.01308 0.01308 0.00717 0.06095 20 A4 0.03434 -0.03434 0.00000 0.06187 21 A5 -0.00641 0.00641 0.00260 0.06984 22 A6 -0.01811 0.01811 0.00000 0.07451 23 A7 0.00038 -0.00038 -0.00514 0.07492 24 A8 -0.01092 0.01092 -0.00051 0.12053 25 A9 0.01054 -0.01054 0.00002 0.12490 26 A10 -0.11322 0.11322 -0.01388 0.12525 27 A11 0.03637 -0.03637 0.00000 0.14002 28 A12 0.03413 -0.03413 0.00542 0.23835 29 A13 -0.03754 0.03754 0.00000 0.31952 30 A14 0.00374 -0.00374 0.01104 0.33107 31 A15 0.03085 -0.03085 0.00000 0.34907 32 A16 -0.11322 0.11322 0.00064 0.35067 33 A17 0.00374 -0.00374 0.00000 0.35244 34 A18 -0.03754 0.03754 0.00000 0.35455 35 A19 0.03413 -0.03413 0.00050 0.35476 36 A20 0.03637 -0.03637 0.00001 0.35863 37 A21 0.03085 -0.03085 -0.01294 0.35880 38 A22 0.00038 -0.00038 -0.00649 0.36004 39 A23 0.01054 -0.01054 0.00000 0.36159 40 A24 -0.01092 0.01092 0.00000 0.39306 41 A25 0.11353 -0.11353 -0.03886 0.42640 42 A26 -0.00641 0.00641 0.16206 0.78825 43 A27 0.03434 -0.03434 0.000001000.00000 44 A28 -0.01308 0.01308 0.000001000.00000 45 A29 -0.01396 0.01396 0.000001000.00000 46 A30 -0.01811 0.01811 0.000001000.00000 47 D1 0.05543 -0.05543 0.000001000.00000 48 D2 0.05513 -0.05513 0.000001000.00000 49 D3 0.16634 -0.16634 0.000001000.00000 50 D4 0.16604 -0.16604 0.000001000.00000 51 D5 -0.00041 0.00041 0.000001000.00000 52 D6 -0.00071 0.00071 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01528 0.01528 0.000001000.00000 55 D9 -0.00832 0.00832 0.000001000.00000 56 D10 0.00832 -0.00832 0.000001000.00000 57 D11 -0.00695 0.00695 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01528 -0.01528 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00695 -0.00695 0.000001000.00000 62 D16 0.05563 -0.05563 0.000001000.00000 63 D17 0.16195 -0.16195 0.000001000.00000 64 D18 0.00326 -0.00326 0.000001000.00000 65 D19 0.05590 -0.05590 0.000001000.00000 66 D20 0.16222 -0.16222 0.000001000.00000 67 D21 0.00353 -0.00353 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01724 0.01724 0.000001000.00000 70 D24 -0.00439 0.00439 0.000001000.00000 71 D25 0.00438 -0.00438 0.000001000.00000 72 D26 -0.01286 0.01286 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01724 -0.01724 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01286 -0.01286 0.000001000.00000 77 D31 -0.05564 0.05564 0.000001000.00000 78 D32 -0.05591 0.05591 0.000001000.00000 79 D33 -0.00326 0.00326 0.000001000.00000 80 D34 -0.00353 0.00353 0.000001000.00000 81 D35 -0.16195 0.16195 0.000001000.00000 82 D36 -0.16222 0.16222 0.000001000.00000 83 D37 -0.05542 0.05542 0.000001000.00000 84 D38 0.00041 -0.00041 0.000001000.00000 85 D39 -0.16633 0.16633 0.000001000.00000 86 D40 -0.05513 0.05513 0.000001000.00000 87 D41 0.00071 -0.00071 0.000001000.00000 88 D42 -0.16603 0.16603 0.000001000.00000 RFO step: Lambda0=2.838616132D-03 Lambda=-8.84078537D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.09152491 RMS(Int)= 0.00383348 Iteration 2 RMS(Cart)= 0.00401614 RMS(Int)= 0.00115036 Iteration 3 RMS(Cart)= 0.00001187 RMS(Int)= 0.00115030 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68230 -0.09172 0.00000 -0.05303 -0.05187 2.63044 R2 4.70230 0.10965 0.00000 -0.01975 -0.02043 4.68187 R3 2.06571 -0.01538 0.00000 -0.00412 -0.00412 2.06160 R4 2.06583 -0.01431 0.00000 -0.00684 -0.00684 2.05899 R5 2.69429 -0.06098 0.00000 0.03215 0.03159 2.72587 R6 2.06299 -0.04245 0.00000 0.00568 0.00568 2.06867 R7 4.62950 0.08533 0.00000 0.03824 0.03885 4.66835 R8 2.06571 -0.01269 0.00000 -0.00650 -0.00650 2.05922 R9 2.06583 -0.01149 0.00000 -0.00713 -0.00713 2.05870 R10 2.69429 -0.06097 0.00000 -0.06207 -0.06165 2.63264 R11 2.06583 -0.01149 0.00000 -0.00502 -0.00502 2.06080 R12 2.06571 -0.01269 0.00000 -0.00651 -0.00651 2.05921 R13 2.68231 -0.09173 0.00000 0.00789 0.00706 2.68936 R14 2.06299 -0.04245 0.00000 -0.01494 -0.01494 2.04805 R15 2.06583 -0.01431 0.00000 -0.00490 -0.00490 2.06093 R16 2.06571 -0.01538 0.00000 -0.00842 -0.00842 2.05729 A1 1.39819 0.04169 0.00000 -0.03937 -0.03648 1.36171 A2 2.12340 -0.00352 0.00000 -0.03314 -0.03311 2.09029 A3 2.09546 -0.00624 0.00000 0.04883 0.04796 2.14342 A4 1.73096 0.01472 0.00000 0.04683 0.04704 1.77800 A5 1.86761 -0.05206 0.00000 -0.03226 -0.03301 1.83461 A6 2.02041 0.00768 0.00000 -0.00839 -0.00793 2.01248 A7 2.18662 0.05961 0.00000 -0.04280 -0.04337 2.14326 A8 2.04866 -0.03052 0.00000 -0.06294 -0.06295 1.98571 A9 2.04790 -0.02913 0.00000 0.10565 0.10528 2.15318 A10 1.41266 0.04829 0.00000 0.10442 0.10426 1.51692 A11 2.09618 -0.00989 0.00000 0.00278 0.00389 2.10007 A12 2.06856 -0.01328 0.00000 -0.04677 -0.04596 2.02260 A13 1.89750 0.01038 0.00000 -0.02720 -0.02976 1.86774 A14 2.04452 -0.05575 0.00000 -0.05828 -0.05606 1.98846 A15 1.89757 0.01844 0.00000 0.02860 0.02708 1.92465 A16 1.41266 0.04829 0.00000 -0.08447 -0.08349 1.32917 A17 2.04451 -0.05575 0.00000 0.00429 0.00556 2.05007 A18 1.89750 0.01038 0.00000 0.00055 -0.00028 1.89722 A19 2.06856 -0.01328 0.00000 0.04609 0.04544 2.11400 A20 2.09618 -0.00989 0.00000 0.00220 -0.00036 2.09583 A21 1.89757 0.01844 0.00000 0.00647 0.00575 1.90331 A22 2.18662 0.05961 0.00000 0.00778 0.00834 2.19496 A23 2.04790 -0.02913 0.00000 -0.08848 -0.08880 1.95911 A24 2.04866 -0.03052 0.00000 0.08068 0.08036 2.12901 A25 1.39818 0.04169 0.00000 0.08026 0.07938 1.47757 A26 1.86762 -0.05206 0.00000 -0.00667 -0.00475 1.86288 A27 1.73096 0.01472 0.00000 -0.03938 -0.04003 1.69093 A28 2.09546 -0.00624 0.00000 -0.05390 -0.05491 2.04055 A29 2.12340 -0.00352 0.00000 0.03307 0.03439 2.15778 A30 2.02041 0.00768 0.00000 0.01031 0.00970 2.03011 D1 1.89568 -0.07097 0.00000 -0.08569 -0.08724 1.80844 D2 -1.24355 -0.04739 0.00000 -0.03810 -0.04221 -1.28576 D3 -2.73393 -0.02796 0.00000 -0.05006 -0.04880 -2.78273 D4 0.41002 -0.00437 0.00000 -0.00247 -0.00377 0.40625 D5 0.08033 -0.03407 0.00000 -0.02491 -0.02404 0.05629 D6 -3.05891 -0.01049 0.00000 0.02269 0.02099 -3.03792 D7 0.00000 0.00000 0.00000 -0.09982 -0.10092 -0.10092 D8 -2.06964 -0.00570 0.00000 -0.06397 -0.06508 -2.13472 D9 2.10780 -0.00164 0.00000 -0.05517 -0.05673 2.05107 D10 -2.10780 0.00164 0.00000 -0.05775 -0.05772 -2.16552 D11 2.10575 -0.00405 0.00000 -0.02190 -0.02188 2.08387 D12 0.00000 0.00000 0.00000 -0.01310 -0.01353 -0.01353 D13 2.06964 0.00570 0.00000 -0.05767 -0.05707 2.01256 D14 0.00000 0.00000 0.00000 -0.02182 -0.02123 -0.02123 D15 -2.10575 0.00405 0.00000 -0.01303 -0.01289 -2.11863 D16 -1.90276 0.06809 0.00000 0.06776 0.06699 -1.83577 D17 2.52251 0.02922 0.00000 0.04099 0.04109 2.56360 D18 0.12265 0.02872 0.00000 0.05213 0.05173 0.17437 D19 1.23648 0.04451 0.00000 0.01998 0.01741 1.25389 D20 -0.62144 0.00565 0.00000 -0.00679 -0.00849 -0.62992 D21 -3.02130 0.00514 0.00000 0.00435 0.00215 -3.01915 D22 0.00000 0.00000 0.00000 -0.02758 -0.02955 -0.02956 D23 2.05057 0.00408 0.00000 -0.01707 -0.01791 2.03265 D24 -2.07398 -0.00404 0.00000 -0.00465 -0.00616 -2.08014 D25 2.07398 0.00404 0.00000 0.00645 0.00510 2.07908 D26 -2.15864 0.00812 0.00000 0.01697 0.01674 -2.14189 D27 0.00000 0.00000 0.00000 0.02938 0.02850 0.02850 D28 -2.05057 -0.00408 0.00000 -0.02147 -0.02150 -2.07206 D29 0.00000 0.00000 0.00000 -0.01096 -0.00986 -0.00985 D30 2.15864 -0.00812 0.00000 0.00145 0.00190 2.16054 D31 1.90277 -0.06809 0.00000 -0.01557 -0.01552 1.88725 D32 -1.23647 -0.04451 0.00000 -0.00197 -0.00258 -1.23905 D33 -0.12263 -0.02872 0.00000 0.01998 0.02102 -0.10161 D34 3.02131 -0.00514 0.00000 0.03358 0.03396 3.05528 D35 -2.52250 -0.02923 0.00000 -0.06201 -0.06141 -2.58391 D36 0.62145 -0.00565 0.00000 -0.04841 -0.04847 0.57298 D37 -1.89567 0.07097 0.00000 -0.01212 -0.01021 -1.90588 D38 -0.08031 0.03407 0.00000 0.02645 0.02575 -0.05456 D39 2.73394 0.02796 0.00000 -0.01001 -0.00990 2.72404 D40 1.24356 0.04739 0.00000 -0.02593 -0.02455 1.21902 D41 3.05893 0.01049 0.00000 0.01264 0.01142 3.07034 D42 -0.41001 0.00437 0.00000 -0.02382 -0.02424 -0.43425 Item Value Threshold Converged? Maximum Force 0.109648 0.000450 NO RMS Force 0.036447 0.000300 NO Maximum Displacement 0.372403 0.001800 NO RMS Displacement 0.090963 0.001200 NO Predicted change in Energy=-3.543238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367183 3.016353 1.784465 2 6 0 -0.372234 1.838396 1.727418 3 6 0 0.047420 0.688588 0.964166 4 6 0 -1.696350 1.305943 -0.673193 5 6 0 -1.829946 2.261061 0.332152 6 6 0 -1.461999 3.632098 0.231036 7 1 0 0.208696 3.716016 2.606368 8 1 0 -1.318991 1.884710 2.275015 9 1 0 -2.244071 1.843466 1.242481 10 1 0 -0.990183 3.949272 -0.699657 11 1 0 -1.895308 4.419575 0.845310 12 1 0 1.284796 3.165507 1.216220 13 1 0 -0.184296 -0.317542 1.312644 14 1 0 1.060726 0.726118 0.565876 15 1 0 -1.369051 1.584513 -1.675456 16 1 0 -2.411629 0.487225 -0.747305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391967 0.000000 3 C 2.488700 1.442471 0.000000 4 C 3.636448 2.792798 2.470385 0.000000 5 C 2.739901 2.061635 2.529153 1.393132 0.000000 6 C 2.477537 2.577618 3.388226 2.506701 1.423149 7 H 1.090950 2.153019 3.447921 4.493681 3.383048 8 H 2.089124 1.094695 2.239668 3.028086 2.043877 9 H 2.913427 1.933640 2.581110 2.063671 1.083781 10 H 2.980544 3.275416 3.804863 2.736158 2.149393 11 H 2.823103 3.124157 4.208157 3.469891 2.219637 12 H 1.089570 2.183642 2.780244 3.989373 3.361729 13 H 3.411979 2.203504 1.089692 2.977509 3.212277 14 H 2.685355 2.154000 1.089418 3.077816 3.281259 15 H 4.127436 3.554948 3.126767 1.090530 2.168094 16 H 4.530799 3.479806 3.002765 1.089686 2.156404 6 7 8 9 10 6 C 0.000000 7 H 2.905248 0.000000 8 H 2.692892 2.407760 0.000000 9 H 2.198604 3.373825 1.386939 0.000000 10 H 1.090595 3.524417 3.635822 3.127067 0.000000 11 H 1.088674 2.832517 2.966773 2.629775 1.851313 12 H 2.955195 1.842162 3.088883 3.768472 3.075776 13 H 4.289762 4.254146 2.657745 2.986227 4.785866 14 H 3.862768 3.718743 3.150642 3.553581 4.024490 15 H 2.799277 5.036527 3.962177 3.057298 2.586080 16 H 3.427707 5.342127 3.504460 2.413859 3.742800 11 12 13 14 15 11 H 0.000000 12 H 3.438506 0.000000 13 H 5.058285 3.781423 0.000000 14 H 4.738971 2.534516 1.788007 0.000000 15 H 3.829985 4.231340 3.734997 3.415293 0.000000 16 H 4.273920 4.969123 3.138798 3.720049 1.775521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719093 0.555722 0.237081 2 6 0 -0.969404 -0.401211 -0.441018 3 6 0 -0.496856 -1.611558 0.185465 4 6 0 1.740450 -0.564459 0.214544 5 6 0 0.936701 0.383892 -0.414293 6 6 0 0.515652 1.621628 0.147916 7 1 0 -2.328479 1.264626 -0.325301 8 1 0 -0.734474 -0.126793 -1.474391 9 1 0 0.636383 0.073133 -1.408184 10 1 0 0.809848 1.820997 1.178982 11 1 0 0.224363 2.485871 -0.446597 12 1 0 -1.954715 0.478084 1.298032 13 1 0 -0.410591 -2.532098 -0.391242 14 1 0 -0.898814 -1.822762 1.175745 15 1 0 2.190139 -0.365902 1.187997 16 1 0 2.421633 -1.179236 -0.373211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4543337 3.6162593 2.3054460 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1771358275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972816 0.001719 -0.006407 -0.231485 Ang= 26.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724204. 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) = -231.444086981 A.U. after 16 cycles NFock= 16 Conv=0.74D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009336320 -0.029078123 0.004431479 2 6 0.114402668 -0.021304617 0.068912653 3 6 -0.000620711 0.025480014 0.030298748 4 6 -0.002789302 0.017663356 -0.001768089 5 6 -0.085431655 0.059903935 -0.088574581 6 6 -0.018763404 -0.048687211 -0.013449558 7 1 -0.006836011 -0.002659190 -0.016134972 8 1 0.046833117 -0.017228968 0.020238241 9 1 -0.030282806 0.021470555 -0.037809002 10 1 -0.004626501 -0.002463875 0.010774630 11 1 0.010217148 -0.014708720 0.002424506 12 1 -0.011130904 -0.005804638 0.004019463 13 1 -0.015236214 0.011813505 -0.009358324 14 1 -0.012199890 0.006231085 -0.004661811 15 1 0.009314430 0.001321193 0.013854565 16 1 0.016486354 -0.001948301 0.016802050 ------------------------------------------------------------------- Cartesian Forces: Max 0.114402668 RMS 0.032577475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082182224 RMS 0.027851893 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 --- -0.12144 -0.06442 -0.04500 -0.02612 0.01143 Eigenvalues --- 0.01193 0.01244 0.02221 0.02316 0.02379 Eigenvalues --- 0.02574 0.02611 0.02864 0.03077 0.03201 Eigenvalues --- 0.05385 0.05815 0.05883 0.06085 0.06211 Eigenvalues --- 0.06976 0.07443 0.07483 0.12049 0.12477 Eigenvalues --- 0.12566 0.14003 0.23863 0.31976 0.33095 Eigenvalues --- 0.34913 0.35067 0.35253 0.35475 0.35538 Eigenvalues --- 0.35870 0.35877 0.36003 0.36325 0.39279 Eigenvalues --- 0.42608 0.831451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D39 D42 D17 1 0.58130 -0.58075 -0.17121 -0.16974 0.16625 D36 D4 D35 D20 D3 1 -0.16508 0.16500 -0.16386 0.16279 0.16256 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04788 0.04788 -0.01025 -0.12144 2 R2 -0.58075 -0.58075 0.00521 -0.06442 3 R3 0.00442 0.00442 0.01731 -0.04500 4 R4 0.00320 0.00320 -0.00015 -0.02612 5 R5 -0.05692 -0.05692 0.00135 0.01143 6 R6 0.00018 0.00018 -0.00223 0.01193 7 R7 0.58130 0.58130 -0.00021 0.01244 8 R8 -0.00476 -0.00476 0.00026 0.02221 9 R9 -0.00365 -0.00365 -0.00732 0.02316 10 R10 -0.05137 -0.05137 -0.00007 0.02379 11 R11 -0.00358 -0.00358 0.00003 0.02574 12 R12 -0.00476 -0.00476 -0.00251 0.02611 13 R13 0.05811 0.05811 -0.01438 0.02864 14 R14 -0.00048 -0.00048 0.00331 0.03077 15 R15 0.00326 0.00326 -0.00001 0.03201 16 R16 0.00428 0.00428 0.00055 0.05385 17 A1 0.10556 0.10556 0.00803 0.05815 18 A2 -0.01546 -0.01546 -0.00217 0.05883 19 A3 -0.00675 -0.00675 0.00702 0.06085 20 A4 0.04170 0.04170 0.00258 0.06211 21 A5 -0.00725 -0.00725 0.00253 0.06976 22 A6 -0.01855 -0.01855 -0.00046 0.07443 23 A7 -0.00373 -0.00373 -0.00392 0.07483 24 A8 -0.01150 -0.01150 -0.00091 0.12049 25 A9 0.01511 0.01511 0.00201 0.12477 26 A10 -0.11622 -0.11622 -0.00963 0.12566 27 A11 0.04251 0.04251 0.00099 0.14003 28 A12 0.03415 0.03415 0.00254 0.23863 29 A13 -0.03552 -0.03552 -0.00182 0.31976 30 A14 -0.00144 -0.00144 0.00988 0.33095 31 A15 0.03210 0.03210 0.00092 0.34913 32 A16 -0.10893 -0.10893 0.00035 0.35067 33 A17 0.00310 0.00310 0.00098 0.35253 34 A18 -0.03974 -0.03974 0.00063 0.35475 35 A19 0.03010 0.03010 0.00377 0.35538 36 A20 0.02844 0.02844 -0.00476 0.35870 37 A21 0.03022 0.03022 -0.00989 0.35877 38 A22 0.00215 0.00215 -0.00533 0.36003 39 A23 0.00688 0.00688 -0.00524 0.36325 40 A24 -0.00901 -0.00901 -0.00176 0.39279 41 A25 0.12239 0.12239 -0.03061 0.42608 42 A26 -0.00229 -0.00229 0.12224 0.83145 43 A27 0.02714 0.02714 0.000001000.00000 44 A28 -0.01880 -0.01880 0.000001000.00000 45 A29 -0.01571 -0.01571 0.000001000.00000 46 A30 -0.01809 -0.01809 0.000001000.00000 47 D1 0.05383 0.05383 0.000001000.00000 48 D2 0.05628 0.05628 0.000001000.00000 49 D3 0.16256 0.16256 0.000001000.00000 50 D4 0.16500 0.16500 0.000001000.00000 51 D5 -0.00325 -0.00325 0.000001000.00000 52 D6 -0.00081 -0.00081 0.000001000.00000 53 D7 -0.00111 -0.00111 0.000001000.00000 54 D8 -0.01678 -0.01678 0.000001000.00000 55 D9 -0.00767 -0.00767 0.000001000.00000 56 D10 0.00699 0.00699 0.000001000.00000 57 D11 -0.00868 -0.00868 0.000001000.00000 58 D12 0.00043 0.00043 0.000001000.00000 59 D13 0.01228 0.01228 0.000001000.00000 60 D14 -0.00339 -0.00339 0.000001000.00000 61 D15 0.00572 0.00572 0.000001000.00000 62 D16 0.06105 0.06105 0.000001000.00000 63 D17 0.16625 0.16625 0.000001000.00000 64 D18 0.00581 0.00581 0.000001000.00000 65 D19 0.05759 0.05759 0.000001000.00000 66 D20 0.16279 0.16279 0.000001000.00000 67 D21 0.00235 0.00235 0.000001000.00000 68 D22 0.00056 0.00056 0.000001000.00000 69 D23 -0.01536 -0.01536 0.000001000.00000 70 D24 -0.00604 -0.00604 0.000001000.00000 71 D25 0.00339 0.00339 0.000001000.00000 72 D26 -0.01253 -0.01253 0.000001000.00000 73 D27 -0.00321 -0.00321 0.000001000.00000 74 D28 0.01772 0.01772 0.000001000.00000 75 D29 0.00179 0.00179 0.000001000.00000 76 D30 0.01111 0.01111 0.000001000.00000 77 D31 -0.05618 -0.05618 0.000001000.00000 78 D32 -0.05740 -0.05740 0.000001000.00000 79 D33 0.00029 0.00029 0.000001000.00000 80 D34 -0.00093 -0.00093 0.000001000.00000 81 D35 -0.16386 -0.16386 0.000001000.00000 82 D36 -0.16508 -0.16508 0.000001000.00000 83 D37 -0.05725 -0.05725 0.000001000.00000 84 D38 0.00062 0.00062 0.000001000.00000 85 D39 -0.17121 -0.17121 0.000001000.00000 86 D40 -0.05578 -0.05578 0.000001000.00000 87 D41 0.00210 0.00210 0.000001000.00000 88 D42 -0.16974 -0.16974 0.000001000.00000 RFO step: Lambda0=8.595563454D-04 Lambda=-6.54384306D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.09207330 RMS(Int)= 0.00484339 Iteration 2 RMS(Cart)= 0.00541182 RMS(Int)= 0.00188966 Iteration 3 RMS(Cart)= 0.00002657 RMS(Int)= 0.00188957 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00188957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63044 -0.06647 0.00000 0.02089 0.02114 2.65158 R2 4.68187 0.08218 0.00000 -0.03270 -0.03163 4.65024 R3 2.06160 -0.01287 0.00000 -0.00736 -0.00736 2.05423 R4 2.05899 -0.01227 0.00000 -0.00827 -0.00827 2.05072 R5 2.72587 -0.05333 0.00000 -0.04462 -0.04152 2.68436 R6 2.06867 -0.03111 0.00000 0.00707 0.00707 2.07574 R7 4.66835 0.06551 0.00000 -0.00348 -0.00451 4.66384 R8 2.05922 -0.01066 0.00000 -0.00517 -0.00517 2.05405 R9 2.05870 -0.00943 0.00000 -0.00858 -0.00858 2.05013 R10 2.63264 -0.04763 0.00000 0.01713 0.01440 2.64704 R11 2.06080 -0.00960 0.00000 -0.00450 -0.00450 2.05630 R12 2.05921 -0.01050 0.00000 -0.00744 -0.00744 2.05177 R13 2.68936 -0.07140 0.00000 -0.05421 -0.05497 2.63439 R14 2.04805 -0.02846 0.00000 -0.01445 -0.01445 2.03360 R15 2.06093 -0.01191 0.00000 -0.00468 -0.00468 2.05625 R16 2.05729 -0.01334 0.00000 -0.00536 -0.00536 2.05194 A1 1.36171 0.03094 0.00000 0.12851 0.13139 1.49310 A2 2.09029 -0.00243 0.00000 0.00762 0.00763 2.09792 A3 2.14342 -0.00505 0.00000 -0.03451 -0.03385 2.10958 A4 1.77800 0.01102 0.00000 -0.01623 -0.02118 1.75682 A5 1.83461 -0.03961 0.00000 -0.08039 -0.07776 1.75684 A6 2.01248 0.00659 0.00000 0.01675 0.01514 2.02762 A7 2.14326 0.04020 0.00000 -0.07775 -0.07960 2.06365 A8 1.98571 -0.02000 0.00000 0.11131 0.10958 2.09529 A9 2.15318 -0.02111 0.00000 -0.03735 -0.03733 2.11586 A10 1.51692 0.03912 0.00000 -0.02076 -0.01347 1.50345 A11 2.10007 -0.00810 0.00000 -0.02003 -0.02230 2.07777 A12 2.02260 -0.00878 0.00000 0.05300 0.05102 2.07362 A13 1.86774 0.00569 0.00000 0.01279 0.01162 1.87936 A14 1.98846 -0.04406 0.00000 -0.06399 -0.06658 1.92189 A15 1.92465 0.01412 0.00000 0.01564 0.01606 1.94070 A16 1.32917 0.03376 0.00000 0.06813 0.06594 1.39511 A17 2.05007 -0.04216 0.00000 -0.02082 -0.01930 2.03077 A18 1.89722 0.00539 0.00000 -0.04045 -0.04072 1.85650 A19 2.11400 -0.01007 0.00000 -0.05683 -0.05675 2.05725 A20 2.09583 -0.00571 0.00000 0.02832 0.03056 2.12639 A21 1.90331 0.01580 0.00000 0.02364 0.02259 1.92591 A22 2.19496 0.04230 0.00000 -0.02069 -0.02072 2.17424 A23 1.95911 -0.02041 0.00000 0.08264 0.08242 2.04152 A24 2.12901 -0.02215 0.00000 -0.06236 -0.06252 2.06650 A25 1.47757 0.03381 0.00000 -0.07035 -0.06880 1.40876 A26 1.86288 -0.03926 0.00000 0.01846 0.01860 1.88147 A27 1.69093 0.00858 0.00000 0.02410 0.02307 1.71400 A28 2.04055 -0.00394 0.00000 0.02431 0.02544 2.06599 A29 2.15778 -0.00378 0.00000 -0.00528 -0.00671 2.15107 A30 2.03011 0.00566 0.00000 -0.00901 -0.00932 2.02080 D1 1.80844 -0.05547 0.00000 -0.09906 -0.09649 1.71196 D2 -1.28576 -0.03382 0.00000 -0.01178 -0.00679 -1.29255 D3 -2.78273 -0.02530 0.00000 -0.04828 -0.04755 -2.83028 D4 0.40625 -0.00365 0.00000 0.03900 0.04214 0.44839 D5 0.05629 -0.02775 0.00000 -0.08568 -0.08557 -0.02928 D6 -3.03792 -0.00611 0.00000 0.00159 0.00413 -3.03379 D7 -0.10092 -0.00065 0.00000 0.01691 0.02091 -0.08002 D8 -2.13472 -0.00453 0.00000 0.01102 0.01352 -2.12120 D9 2.05107 -0.00194 0.00000 0.00496 0.00743 2.05849 D10 -2.16552 -0.00059 0.00000 -0.00902 -0.00748 -2.17300 D11 2.08387 -0.00446 0.00000 -0.01491 -0.01487 2.06900 D12 -0.01353 -0.00188 0.00000 -0.02096 -0.02096 -0.03449 D13 2.01256 0.00326 0.00000 0.01195 0.01227 2.02483 D14 -0.02123 -0.00061 0.00000 0.00606 0.00488 -0.01635 D15 -2.11863 0.00197 0.00000 0.00001 -0.00121 -2.11985 D16 -1.83577 0.05578 0.00000 0.12192 0.12199 -1.71378 D17 2.56360 0.02684 0.00000 0.12207 0.11906 2.68266 D18 0.17437 0.02475 0.00000 0.04831 0.04694 0.22132 D19 1.25389 0.03232 0.00000 0.03010 0.03515 1.28903 D20 -0.62992 0.00338 0.00000 0.03024 0.03222 -0.59771 D21 -3.01915 0.00130 0.00000 -0.04352 -0.03990 -3.05905 D22 -0.02956 -0.00204 0.00000 0.09564 0.09687 0.06732 D23 2.03265 0.00212 0.00000 0.06279 0.06321 2.09587 D24 -2.08014 -0.00399 0.00000 0.04423 0.04591 -2.03423 D25 2.07908 0.00280 0.00000 0.06936 0.07028 2.14936 D26 -2.14189 0.00696 0.00000 0.03652 0.03662 -2.10527 D27 0.02850 0.00085 0.00000 0.01795 0.01931 0.04781 D28 -2.07206 -0.00343 0.00000 0.05738 0.05687 -2.01519 D29 -0.00985 0.00073 0.00000 0.02453 0.02321 0.01336 D30 2.16054 -0.00538 0.00000 0.00597 0.00590 2.16645 D31 1.88725 -0.05157 0.00000 -0.00914 -0.01100 1.87624 D32 -1.23905 -0.03153 0.00000 0.02136 0.02072 -1.21833 D33 -0.10161 -0.02094 0.00000 -0.02245 -0.02215 -0.12376 D34 3.05528 -0.00089 0.00000 0.00805 0.00957 3.06485 D35 -2.58391 -0.02659 0.00000 -0.02275 -0.02354 -2.60745 D36 0.57298 -0.00654 0.00000 0.00776 0.00818 0.58117 D37 -1.90588 0.05587 0.00000 0.02725 0.02683 -1.87905 D38 -0.05456 0.02856 0.00000 0.01390 0.01322 -0.04133 D39 2.72404 0.02311 0.00000 0.04450 0.04349 2.76753 D40 1.21902 0.03409 0.00000 -0.00482 -0.00412 1.21490 D41 3.07034 0.00678 0.00000 -0.01818 -0.01772 3.05262 D42 -0.43425 0.00133 0.00000 0.01242 0.01255 -0.42170 Item Value Threshold Converged? Maximum Force 0.082182 0.000450 NO RMS Force 0.027852 0.000300 NO Maximum Displacement 0.426721 0.001800 NO RMS Displacement 0.091645 0.001200 NO Predicted change in Energy=-3.414522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291089 2.967592 1.755459 2 6 0 -0.390345 1.741752 1.797984 3 6 0 0.087683 0.678542 0.986260 4 6 0 -1.668929 1.335469 -0.618041 5 6 0 -1.833360 2.336052 0.348349 6 6 0 -1.462507 3.669034 0.177985 7 1 0 0.152256 3.698212 2.548304 8 1 0 -1.339888 1.658899 2.343938 9 1 0 -2.236794 2.034521 1.299342 10 1 0 -0.977295 3.955848 -0.752773 11 1 0 -1.880659 4.482716 0.762890 12 1 0 1.176143 3.091585 1.139865 13 1 0 -0.108928 -0.346546 1.289589 14 1 0 1.066089 0.770792 0.526722 15 1 0 -1.331302 1.635070 -1.608148 16 1 0 -2.348491 0.491761 -0.690185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403156 0.000000 3 C 2.423385 1.420500 0.000000 4 C 3.484106 2.763515 2.467999 0.000000 5 C 2.625278 2.130006 2.616234 1.400755 0.000000 6 C 2.460801 2.736484 3.464021 2.474225 1.394058 7 H 1.087052 2.164517 3.400376 4.350288 3.261587 8 H 2.172342 1.098436 2.200534 2.997698 2.164354 9 H 2.732921 1.934872 2.709224 2.118372 1.076135 10 H 2.979376 3.428278 3.859942 2.713465 2.137535 11 H 2.827947 3.287148 4.289057 3.443394 2.186835 12 H 1.085196 2.170036 2.651626 3.777381 3.202255 13 H 3.370543 2.167636 1.086954 2.983593 3.325046 14 H 2.633696 2.163347 1.084880 3.018222 3.299798 15 H 3.965050 3.535324 3.107961 1.088147 2.138064 16 H 4.367871 3.404085 2.963157 1.085750 2.178376 6 7 8 9 10 6 C 0.000000 7 H 2.868226 0.000000 8 H 2.957538 2.535164 0.000000 9 H 2.128050 3.167860 1.427135 0.000000 10 H 1.088119 3.498481 3.872605 3.080424 0.000000 11 H 1.085838 2.817072 3.281172 2.531457 1.841437 12 H 2.867252 1.843920 3.135729 3.576445 2.994382 13 H 4.380950 4.244131 2.578512 3.193335 4.841064 14 H 3.862023 3.673102 3.143205 3.619806 3.994636 15 H 2.710073 4.871714 3.952167 3.071315 2.498599 16 H 3.410829 5.198353 3.403732 2.520080 3.726123 11 12 13 14 15 11 H 0.000000 12 H 3.379556 0.000000 13 H 5.170901 3.673496 0.000000 14 H 4.745260 2.402944 1.791947 0.000000 15 H 3.746025 3.995034 3.717241 3.324475 0.000000 16 H 4.272940 4.746706 3.104498 3.635668 1.784513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266987 1.153779 0.236692 2 6 0 -1.114261 -0.042360 -0.480786 3 6 0 -1.151121 -1.266834 0.238328 4 6 0 1.314734 -1.185030 0.175951 5 6 0 1.013646 0.039619 -0.433717 6 6 0 1.189230 1.285989 0.165558 7 1 0 -1.532828 2.071890 -0.281075 8 1 0 -0.842938 -0.014744 -1.544827 9 1 0 0.578384 0.001273 -1.417151 10 1 0 1.550362 1.320199 1.191432 11 1 0 1.278439 2.210064 -0.397622 12 1 0 -1.436444 1.142400 1.308515 13 1 0 -1.464493 -2.171688 -0.275974 14 1 0 -1.498810 -1.259357 1.265957 15 1 0 1.821823 -1.163045 1.138469 16 1 0 1.635063 -2.047968 -0.399880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4218089 3.6565827 2.3356616 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6255288031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977912 0.002483 -0.009180 0.208801 Ang= 24.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724233. 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) = -231.475305922 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020290724 -0.027727316 0.015213821 2 6 0.108328543 -0.015326801 0.042084106 3 6 -0.012460838 0.010607572 0.028931947 4 6 -0.001322688 0.019507599 0.005317585 5 6 -0.071387783 0.044941232 -0.083235442 6 6 -0.006205054 -0.029857811 -0.005693366 7 1 -0.006220517 -0.001744203 -0.013488322 8 1 0.045478257 -0.010111133 0.015430259 9 1 -0.027928214 0.014886942 -0.033795333 10 1 -0.004081300 -0.001976728 0.008770644 11 1 0.009130218 -0.012026909 0.003299004 12 1 -0.008660291 -0.004247637 0.004822513 13 1 -0.013590986 0.007976342 -0.011479480 14 1 -0.011052431 0.007205172 -0.003068760 15 1 0.007616294 -0.001623537 0.010647173 16 1 0.012647515 -0.000482785 0.016243651 ------------------------------------------------------------------- Cartesian Forces: Max 0.108328543 RMS 0.028160726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066196764 RMS 0.024232226 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 --- -0.12021 -0.05052 -0.03280 -0.01481 0.01167 Eigenvalues --- 0.01188 0.01306 0.02163 0.02228 0.02381 Eigenvalues --- 0.02549 0.02584 0.02683 0.03056 0.03279 Eigenvalues --- 0.05421 0.05868 0.05992 0.06199 0.06318 Eigenvalues --- 0.06973 0.07442 0.07507 0.11975 0.12452 Eigenvalues --- 0.13124 0.14217 0.23845 0.32030 0.33073 Eigenvalues --- 0.34914 0.35068 0.35252 0.35479 0.35544 Eigenvalues --- 0.35866 0.35870 0.36001 0.36337 0.39304 Eigenvalues --- 0.43160 0.815791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D39 D17 1 0.57844 -0.57801 0.16971 0.16918 -0.16854 D35 D4 D36 D3 D20 1 0.16852 -0.16810 0.16749 -0.16588 -0.16445 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05271 -0.05271 0.00728 -0.12021 2 R2 -0.57844 0.57844 -0.01008 -0.05052 3 R3 0.00427 -0.00427 0.01130 -0.03280 4 R4 0.00305 -0.00305 0.01620 -0.01481 5 R5 -0.05414 0.05414 0.00247 0.01167 6 R6 0.00031 -0.00031 0.00056 0.01188 7 R7 0.57801 -0.57801 0.00033 0.01306 8 R8 -0.00482 0.00482 0.01178 0.02163 9 R9 -0.00379 0.00379 -0.00350 0.02228 10 R10 -0.05379 0.05379 0.00041 0.02381 11 R11 -0.00364 0.00364 -0.00628 0.02549 12 R12 -0.00488 0.00488 0.00073 0.02584 13 R13 0.05197 -0.05197 0.00773 0.02683 14 R14 -0.00070 0.00070 -0.00233 0.03056 15 R15 0.00318 -0.00318 -0.00250 0.03279 16 R16 0.00421 -0.00421 0.00050 0.05421 17 A1 0.11488 -0.11488 -0.00110 0.05868 18 A2 -0.02258 0.02258 -0.00113 0.05992 19 A3 -0.00844 0.00844 0.00213 0.06199 20 A4 0.03624 -0.03624 0.01022 0.06318 21 A5 -0.00487 0.00487 0.00232 0.06973 22 A6 -0.01757 0.01757 0.00000 0.07442 23 A7 -0.00300 0.00300 0.00430 0.07507 24 A8 -0.00976 0.00976 -0.00034 0.11975 25 A9 0.01236 -0.01236 0.00113 0.12452 26 A10 -0.11078 0.11078 -0.00861 0.13124 27 A11 0.03899 -0.03899 -0.00114 0.14217 28 A12 0.02811 -0.02811 -0.00043 0.23845 29 A13 -0.03783 0.03783 0.00323 0.32030 30 A14 -0.00374 0.00374 0.00894 0.33073 31 A15 0.03072 -0.03072 0.00037 0.34914 32 A16 -0.11135 0.11135 0.00007 0.35068 33 A17 -0.00335 0.00335 0.00073 0.35252 34 A18 -0.03428 0.03428 -0.00047 0.35479 35 A19 0.03068 -0.03068 0.00145 0.35544 36 A20 0.03104 -0.03104 -0.00928 0.35866 37 A21 0.03040 -0.03040 -0.00067 0.35870 38 A22 -0.00025 0.00025 -0.00418 0.36001 39 A23 0.01059 -0.01059 0.00328 0.36337 40 A24 -0.01037 0.01037 -0.00242 0.39304 41 A25 0.11243 -0.11243 -0.02397 0.43160 42 A26 0.00182 -0.00182 0.10556 0.81579 43 A27 0.02955 -0.02955 0.000001000.00000 44 A28 -0.01553 0.01553 0.000001000.00000 45 A29 -0.01234 0.01234 0.000001000.00000 46 A30 -0.01888 0.01888 0.000001000.00000 47 D1 0.05810 -0.05810 0.000001000.00000 48 D2 0.06032 -0.06032 0.000001000.00000 49 D3 0.16588 -0.16588 0.000001000.00000 50 D4 0.16810 -0.16810 0.000001000.00000 51 D5 -0.00416 0.00416 0.000001000.00000 52 D6 -0.00194 0.00194 0.000001000.00000 53 D7 0.00181 -0.00181 0.000001000.00000 54 D8 -0.01299 0.01299 0.000001000.00000 55 D9 -0.00623 0.00623 0.000001000.00000 56 D10 0.00432 -0.00432 0.000001000.00000 57 D11 -0.01048 0.01048 0.000001000.00000 58 D12 -0.00372 0.00372 0.000001000.00000 59 D13 0.01295 -0.01295 0.000001000.00000 60 D14 -0.00185 0.00185 0.000001000.00000 61 D15 0.00491 -0.00491 0.000001000.00000 62 D16 0.06708 -0.06708 0.000001000.00000 63 D17 0.16854 -0.16854 0.000001000.00000 64 D18 0.00429 -0.00429 0.000001000.00000 65 D19 0.06300 -0.06300 0.000001000.00000 66 D20 0.16445 -0.16445 0.000001000.00000 67 D21 0.00020 -0.00020 0.000001000.00000 68 D22 0.00459 -0.00459 0.000001000.00000 69 D23 -0.01305 0.01305 0.000001000.00000 70 D24 -0.00259 0.00259 0.000001000.00000 71 D25 0.00558 -0.00558 0.000001000.00000 72 D26 -0.01206 0.01206 0.000001000.00000 73 D27 -0.00161 0.00161 0.000001000.00000 74 D28 0.01726 -0.01726 0.000001000.00000 75 D29 -0.00038 0.00038 0.000001000.00000 76 D30 0.01008 -0.01008 0.000001000.00000 77 D31 -0.06060 0.06060 0.000001000.00000 78 D32 -0.05956 0.05956 0.000001000.00000 79 D33 -0.00253 0.00253 0.000001000.00000 80 D34 -0.00149 0.00149 0.000001000.00000 81 D35 -0.16852 0.16852 0.000001000.00000 82 D36 -0.16749 0.16749 0.000001000.00000 83 D37 -0.05952 0.05952 0.000001000.00000 84 D38 0.00081 -0.00081 0.000001000.00000 85 D39 -0.16918 0.16918 0.000001000.00000 86 D40 -0.06005 0.06005 0.000001000.00000 87 D41 0.00029 -0.00029 0.000001000.00000 88 D42 -0.16971 0.16971 0.000001000.00000 RFO step: Lambda0=4.398177638D-04 Lambda=-5.49103540D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.08315467 RMS(Int)= 0.00699789 Iteration 2 RMS(Cart)= 0.00740793 RMS(Int)= 0.00257023 Iteration 3 RMS(Cart)= 0.00010548 RMS(Int)= 0.00256964 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00256964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65158 -0.05286 0.00000 -0.01551 -0.01671 2.63487 R2 4.65024 0.06620 0.00000 -0.10695 -0.10657 4.54367 R3 2.05423 -0.01022 0.00000 -0.00620 -0.00620 2.04803 R4 2.05072 -0.01028 0.00000 -0.00628 -0.00628 2.04444 R5 2.68436 -0.04428 0.00000 0.00943 0.00707 2.69142 R6 2.07574 -0.03088 0.00000 -0.01910 -0.01910 2.05664 R7 4.66384 0.05168 0.00000 -0.10577 -0.10620 4.55764 R8 2.05405 -0.00827 0.00000 -0.00719 -0.00719 2.04686 R9 2.05013 -0.00806 0.00000 -0.00699 -0.00699 2.04313 R10 2.64704 -0.04049 0.00000 0.00010 0.00250 2.64955 R11 2.05630 -0.00777 0.00000 -0.00981 -0.00981 2.04649 R12 2.05177 -0.00862 0.00000 -0.00616 -0.00616 2.04561 R13 2.63439 -0.05256 0.00000 -0.00545 -0.00416 2.63022 R14 2.03360 -0.02357 0.00000 0.01422 0.01422 2.04782 R15 2.05625 -0.00984 0.00000 -0.00869 -0.00869 2.04756 R16 2.05194 -0.01075 0.00000 -0.00633 -0.00633 2.04561 A1 1.49310 0.03200 0.00000 0.03556 0.04108 1.53417 A2 2.09792 -0.00217 0.00000 0.01938 0.01796 2.11588 A3 2.10958 -0.00440 0.00000 -0.01904 -0.01863 2.09094 A4 1.75682 0.00851 0.00000 -0.00145 -0.00471 1.75210 A5 1.75684 -0.03712 0.00000 -0.02752 -0.02867 1.72817 A6 2.02762 0.00514 0.00000 -0.00250 -0.00209 2.02553 A7 2.06365 0.03754 0.00000 -0.07913 -0.08274 1.98091 A8 2.09529 -0.01947 0.00000 0.01837 0.01690 2.11219 A9 2.11586 -0.02058 0.00000 0.04539 0.04319 2.15905 A10 1.50345 0.03485 0.00000 0.06243 0.06610 1.56955 A11 2.07777 -0.00514 0.00000 0.03005 0.03060 2.10837 A12 2.07362 -0.00762 0.00000 -0.03299 -0.03294 2.04068 A13 1.87936 0.00467 0.00000 -0.04467 -0.04835 1.83101 A14 1.92189 -0.04071 0.00000 -0.05083 -0.05097 1.87092 A15 1.94070 0.01228 0.00000 0.02345 0.02217 1.96288 A16 1.39511 0.03261 0.00000 0.04663 0.05778 1.45289 A17 2.03077 -0.03799 0.00000 -0.08193 -0.08463 1.94613 A18 1.85650 0.00339 0.00000 -0.01157 -0.01674 1.83976 A19 2.05725 -0.00800 0.00000 0.00733 0.00635 2.06360 A20 2.12639 -0.00608 0.00000 -0.01009 -0.01205 2.11434 A21 1.92591 0.01329 0.00000 0.02884 0.02902 1.95492 A22 2.17424 0.04030 0.00000 -0.11845 -0.12269 2.05155 A23 2.04152 -0.01998 0.00000 0.04104 0.03885 2.08037 A24 2.06650 -0.02100 0.00000 0.07162 0.06862 2.13511 A25 1.40876 0.02951 0.00000 0.07330 0.08321 1.49197 A26 1.88147 -0.03429 0.00000 -0.07226 -0.07331 1.80817 A27 1.71400 0.00724 0.00000 0.01364 0.00754 1.72154 A28 2.06599 -0.00361 0.00000 -0.00990 -0.01022 2.05577 A29 2.15107 -0.00323 0.00000 -0.00079 -0.00249 2.14859 A30 2.02080 0.00532 0.00000 0.00493 0.00570 2.02649 D1 1.71196 -0.05196 0.00000 -0.10423 -0.10198 1.60998 D2 -1.29255 -0.02996 0.00000 0.01714 0.01664 -1.27591 D3 -2.83028 -0.02368 0.00000 -0.08497 -0.08219 -2.91247 D4 0.44839 -0.00169 0.00000 0.03640 0.03643 0.48482 D5 -0.02928 -0.02759 0.00000 -0.09280 -0.09197 -0.12126 D6 -3.03379 -0.00559 0.00000 0.02858 0.02664 -3.00715 D7 -0.08002 0.00270 0.00000 0.01873 0.01657 -0.06344 D8 -2.12120 -0.00237 0.00000 0.00736 0.00669 -2.11451 D9 2.05849 0.00065 0.00000 0.02143 0.02187 2.08036 D10 -2.17300 -0.00076 0.00000 -0.00710 -0.00898 -2.18198 D11 2.06900 -0.00583 0.00000 -0.01847 -0.01887 2.05014 D12 -0.03449 -0.00281 0.00000 -0.00440 -0.00369 -0.03818 D13 2.02483 0.00298 0.00000 0.00491 0.00352 2.02835 D14 -0.01635 -0.00209 0.00000 -0.00645 -0.00636 -0.02271 D15 -2.11985 0.00093 0.00000 0.00761 0.00882 -2.11103 D16 -1.71378 0.05081 0.00000 0.10191 0.10070 -1.61309 D17 2.68266 0.02642 0.00000 0.11482 0.11321 2.79587 D18 0.22132 0.02258 0.00000 0.07408 0.07369 0.29501 D19 1.28903 0.02871 0.00000 -0.02334 -0.02412 1.26492 D20 -0.59771 0.00432 0.00000 -0.01043 -0.01160 -0.60931 D21 -3.05905 0.00048 0.00000 -0.05117 -0.05112 -3.11017 D22 0.06732 -0.00258 0.00000 -0.04776 -0.04754 0.01978 D23 2.09587 0.00189 0.00000 -0.02168 -0.02123 2.07464 D24 -2.03423 -0.00383 0.00000 -0.04865 -0.04913 -2.08337 D25 2.14936 0.00390 0.00000 -0.00015 -0.00070 2.14866 D26 -2.10527 0.00836 0.00000 0.02593 0.02561 -2.07966 D27 0.04781 0.00264 0.00000 -0.00104 -0.00229 0.04552 D28 -2.01519 -0.00250 0.00000 -0.02971 -0.02918 -2.04437 D29 0.01336 0.00197 0.00000 -0.00362 -0.00287 0.01049 D30 2.16645 -0.00376 0.00000 -0.03060 -0.03078 2.13567 D31 1.87624 -0.04639 0.00000 -0.16141 -0.15712 1.71913 D32 -1.21833 -0.02823 0.00000 -0.01634 -0.01661 -1.23494 D33 -0.12376 -0.01932 0.00000 -0.09233 -0.09125 -0.21501 D34 3.06485 -0.00117 0.00000 0.05274 0.04926 3.11411 D35 -2.60745 -0.02272 0.00000 -0.14686 -0.14235 -2.74979 D36 0.58117 -0.00457 0.00000 -0.00179 -0.00184 0.57933 D37 -1.87905 0.04848 0.00000 0.16025 0.15579 -1.72326 D38 -0.04133 0.02479 0.00000 0.11609 0.11582 0.07448 D39 2.76753 0.02032 0.00000 0.09640 0.09291 2.86044 D40 1.21490 0.03014 0.00000 0.01241 0.00961 1.22451 D41 3.05262 0.00645 0.00000 -0.03175 -0.03036 3.02226 D42 -0.42170 0.00198 0.00000 -0.05144 -0.05327 -0.47497 Item Value Threshold Converged? Maximum Force 0.066197 0.000450 NO RMS Force 0.024232 0.000300 NO Maximum Displacement 0.315807 0.001800 NO RMS Displacement 0.085936 0.001200 NO Predicted change in Energy=-4.189505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281833 2.949807 1.728588 2 6 0 -0.385842 1.734885 1.877857 3 6 0 0.063992 0.725564 0.979315 4 6 0 -1.647958 1.367181 -0.593688 5 6 0 -1.951985 2.327374 0.381722 6 6 0 -1.450165 3.612581 0.198200 7 1 0 0.195778 3.733372 2.472352 8 1 0 -1.313966 1.670672 2.442588 9 1 0 -2.403912 2.009260 1.313859 10 1 0 -0.913451 3.818912 -0.720161 11 1 0 -1.821788 4.474885 0.736820 12 1 0 1.131734 3.018005 1.062658 13 1 0 -0.123015 -0.321707 1.182952 14 1 0 1.018075 0.888819 0.497627 15 1 0 -1.220618 1.705123 -1.529620 16 1 0 -2.263950 0.486565 -0.723526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394312 0.000000 3 C 2.357143 1.424239 0.000000 4 C 3.409071 2.799406 2.411801 0.000000 5 C 2.681681 2.245499 2.643308 1.402080 0.000000 6 C 2.404408 2.734917 3.352265 2.389148 1.391854 7 H 1.083773 2.164638 3.360571 4.289385 3.310657 8 H 2.166231 1.088328 2.221073 3.069630 2.255104 9 H 2.875736 2.113287 2.801847 2.149992 1.083658 10 H 2.860143 3.372126 3.662297 2.562514 2.125413 11 H 2.781131 3.297196 4.203853 3.385009 2.180561 12 H 1.081871 2.148018 2.530278 3.632545 3.232640 13 H 3.341320 2.186673 1.083151 2.886909 3.317338 14 H 2.510974 2.142860 1.081180 2.920194 3.302140 15 H 3.797699 3.508366 2.984043 1.082955 2.139000 16 H 4.308299 3.442788 2.894150 1.082492 2.169671 6 7 8 9 10 6 C 0.000000 7 H 2.809891 0.000000 8 H 2.970999 2.556354 0.000000 9 H 2.173698 3.327621 1.605196 0.000000 10 H 1.083522 3.380805 3.844259 3.103796 0.000000 11 H 1.082489 2.762695 3.321316 2.598297 1.837979 12 H 2.786935 1.837117 3.114636 3.685303 2.828900 13 H 4.267280 4.267066 2.640951 3.263899 4.625079 14 H 3.687918 3.559100 3.135695 3.692102 3.714733 15 H 2.583882 4.704864 3.973454 3.094843 2.284224 16 H 3.359136 5.177418 3.511248 2.547376 3.595608 11 12 13 14 15 11 H 0.000000 12 H 3.309374 0.000000 13 H 5.108048 3.569669 0.000000 14 H 4.580600 2.205813 1.799203 0.000000 15 H 3.629012 3.738599 3.559609 3.128550 0.000000 16 H 4.270224 4.596663 2.978518 3.524871 1.795331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315129 1.046746 0.255674 2 6 0 -1.163478 -0.097796 -0.526076 3 6 0 -1.042646 -1.294517 0.236627 4 6 0 1.358299 -1.067985 0.206079 5 6 0 1.073192 0.100765 -0.514036 6 6 0 1.074426 1.304148 0.185340 7 1 0 -1.626075 1.988533 -0.181264 8 1 0 -0.909031 -0.026223 -1.581818 9 1 0 0.694561 0.018980 -1.526095 10 1 0 1.363971 1.281408 1.229211 11 1 0 1.119614 2.270362 -0.300634 12 1 0 -1.444231 0.953766 1.325782 13 1 0 -1.237148 -2.260654 -0.212776 14 1 0 -1.354812 -1.249547 1.270784 15 1 0 1.760388 -0.968041 1.206643 16 1 0 1.724780 -1.956753 -0.291487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5441160 3.6359402 2.4126879 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6153031631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 -0.001706 0.002500 -0.030453 Ang= -3.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724344. 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) = -231.510438057 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020836147 -0.013370165 0.021109677 2 6 0.094122110 -0.009593633 0.003760663 3 6 -0.020626387 0.003628706 0.027587970 4 6 -0.007667178 0.003485649 0.019042786 5 6 -0.032056983 0.035344181 -0.079904077 6 6 -0.014998405 -0.019216075 0.010642102 7 1 -0.006148949 -0.001338596 -0.010330516 8 1 0.031779866 -0.008709507 0.009492833 9 1 -0.016155672 0.013500743 -0.027591699 10 1 -0.003952564 -0.000091305 0.006741583 11 1 0.007324448 -0.008775105 0.003587307 12 1 -0.006000961 -0.001576760 0.005268347 13 1 -0.011143018 0.006782805 -0.007477414 14 1 -0.008759929 0.002870533 -0.002769453 15 1 0.004802872 -0.001162391 0.008762650 16 1 0.010316896 -0.001779080 0.012077240 ------------------------------------------------------------------- Cartesian Forces: Max 0.094122110 RMS 0.022591949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044249584 RMS 0.018838105 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.11975 -0.04103 -0.01673 -0.00169 0.01168 Eigenvalues --- 0.01293 0.01391 0.02089 0.02218 0.02378 Eigenvalues --- 0.02514 0.02579 0.02681 0.03046 0.03280 Eigenvalues --- 0.05415 0.05873 0.06001 0.06198 0.06410 Eigenvalues --- 0.06937 0.07433 0.07666 0.11590 0.12266 Eigenvalues --- 0.14055 0.16334 0.23778 0.32093 0.33083 Eigenvalues --- 0.34914 0.35070 0.35250 0.35490 0.35542 Eigenvalues --- 0.35864 0.35868 0.36000 0.36320 0.39279 Eigenvalues --- 0.43748 0.814701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D17 D35 D42 1 0.57567 -0.57172 -0.17342 0.17235 0.17197 D39 D4 D36 D3 D20 1 0.17093 -0.17026 0.16869 -0.16790 -0.16658 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05234 -0.05234 0.00751 -0.11975 2 R2 -0.57567 0.57567 0.00192 -0.04103 3 R3 0.00424 -0.00424 0.00966 -0.01673 4 R4 0.00305 -0.00305 -0.01536 -0.00169 5 R5 -0.05489 0.05489 -0.00232 0.01168 6 R6 -0.00011 0.00011 0.00147 0.01293 7 R7 0.57172 -0.57172 -0.00425 0.01391 8 R8 -0.00486 0.00486 0.01219 0.02089 9 R9 -0.00380 0.00380 0.00084 0.02218 10 R10 -0.05212 0.05212 0.00001 0.02378 11 R11 -0.00374 0.00374 -0.00454 0.02514 12 R12 -0.00488 0.00488 0.00032 0.02579 13 R13 0.05226 -0.05226 0.00583 0.02681 14 R14 -0.00026 0.00026 -0.00092 0.03046 15 R15 0.00310 -0.00310 -0.00134 0.03280 16 R16 0.00420 -0.00420 -0.00040 0.05415 17 A1 0.11150 -0.11150 -0.00012 0.05873 18 A2 -0.02440 0.02440 0.00034 0.06001 19 A3 -0.00792 0.00792 0.00054 0.06198 20 A4 0.03230 -0.03230 0.00798 0.06410 21 A5 0.00248 -0.00248 0.00165 0.06937 22 A6 -0.01782 0.01782 -0.00009 0.07433 23 A7 -0.00425 0.00425 0.00363 0.07666 24 A8 -0.01122 0.01122 -0.00019 0.11590 25 A9 0.01432 -0.01432 0.00018 0.12266 26 A10 -0.10831 0.10831 -0.00107 0.14055 27 A11 0.03922 -0.03922 -0.00063 0.16334 28 A12 0.02512 -0.02512 -0.00281 0.23778 29 A13 -0.03335 0.03335 0.00129 0.32093 30 A14 -0.01106 0.01106 0.00809 0.33083 31 A15 0.02932 -0.02932 0.00043 0.34914 32 A16 -0.10651 0.10651 -0.00034 0.35070 33 A17 -0.01021 0.01021 0.00069 0.35250 34 A18 -0.03312 0.03312 -0.00098 0.35490 35 A19 0.02545 -0.02545 0.00196 0.35542 36 A20 0.03120 -0.03120 -0.00716 0.35864 37 A21 0.02961 -0.02961 -0.00049 0.35868 38 A22 -0.00197 0.00197 -0.00328 0.36000 39 A23 0.01256 -0.01256 -0.00320 0.36320 40 A24 -0.01101 0.01101 -0.00138 0.39279 41 A25 0.11237 -0.11237 -0.01400 0.43748 42 A26 0.00690 -0.00690 0.08243 0.81470 43 A27 0.02708 -0.02708 0.000001000.00000 44 A28 -0.01391 0.01391 0.000001000.00000 45 A29 -0.01829 0.01829 0.000001000.00000 46 A30 -0.01879 0.01879 0.000001000.00000 47 D1 0.06391 -0.06391 0.000001000.00000 48 D2 0.06627 -0.06627 0.000001000.00000 49 D3 0.16790 -0.16790 0.000001000.00000 50 D4 0.17026 -0.17026 0.000001000.00000 51 D5 -0.00255 0.00255 0.000001000.00000 52 D6 -0.00019 0.00019 0.000001000.00000 53 D7 0.00035 -0.00035 0.000001000.00000 54 D8 -0.01162 0.01162 0.000001000.00000 55 D9 -0.00346 0.00346 0.000001000.00000 56 D10 0.00153 -0.00153 0.000001000.00000 57 D11 -0.01043 0.01043 0.000001000.00000 58 D12 -0.00227 0.00227 0.000001000.00000 59 D13 0.01050 -0.01050 0.000001000.00000 60 D14 -0.00147 0.00147 0.000001000.00000 61 D15 0.00670 -0.00670 0.000001000.00000 62 D16 0.07375 -0.07375 0.000001000.00000 63 D17 0.17342 -0.17342 0.000001000.00000 64 D18 0.00740 -0.00740 0.000001000.00000 65 D19 0.06691 -0.06691 0.000001000.00000 66 D20 0.16658 -0.16658 0.000001000.00000 67 D21 0.00056 -0.00056 0.000001000.00000 68 D22 0.00162 -0.00162 0.000001000.00000 69 D23 -0.01248 0.01248 0.000001000.00000 70 D24 -0.00329 0.00329 0.000001000.00000 71 D25 0.00331 -0.00331 0.000001000.00000 72 D26 -0.01080 0.01080 0.000001000.00000 73 D27 -0.00160 0.00160 0.000001000.00000 74 D28 0.01481 -0.01481 0.000001000.00000 75 D29 0.00070 -0.00070 0.000001000.00000 76 D30 0.00990 -0.00990 0.000001000.00000 77 D31 -0.07134 0.07134 0.000001000.00000 78 D32 -0.06768 0.06768 0.000001000.00000 79 D33 -0.00531 0.00531 0.000001000.00000 80 D34 -0.00165 0.00165 0.000001000.00000 81 D35 -0.17235 0.17235 0.000001000.00000 82 D36 -0.16869 0.16869 0.000001000.00000 83 D37 -0.06596 0.06596 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.17093 0.17093 0.000001000.00000 86 D40 -0.06700 0.06700 0.000001000.00000 87 D41 -0.00104 0.00104 0.000001000.00000 88 D42 -0.17197 0.17197 0.000001000.00000 RFO step: Lambda0=4.695252221D-04 Lambda=-4.12371003D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.08671109 RMS(Int)= 0.00403173 Iteration 2 RMS(Cart)= 0.00433999 RMS(Int)= 0.00150740 Iteration 3 RMS(Cart)= 0.00001697 RMS(Int)= 0.00150734 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63487 -0.03412 0.00000 0.00407 0.00283 2.63770 R2 4.54367 0.04425 0.00000 -0.06056 -0.06205 4.48162 R3 2.04803 -0.00757 0.00000 -0.00660 -0.00660 2.04144 R4 2.04444 -0.00806 0.00000 -0.00257 -0.00257 2.04187 R5 2.69142 -0.03439 0.00000 -0.05843 -0.05903 2.63239 R6 2.05664 -0.02166 0.00000 -0.01555 -0.01555 2.04110 R7 4.55764 0.02904 0.00000 -0.04589 -0.04442 4.51322 R8 2.04686 -0.00604 0.00000 -0.00490 -0.00490 2.04196 R9 2.04313 -0.00606 0.00000 -0.00294 -0.00294 2.04019 R10 2.64955 -0.02870 0.00000 0.03101 0.03157 2.68112 R11 2.04649 -0.00604 0.00000 -0.00593 -0.00593 2.04056 R12 2.04561 -0.00587 0.00000 -0.00350 -0.00350 2.04212 R13 2.63022 -0.03560 0.00000 -0.01779 -0.01648 2.61374 R14 2.04782 -0.02096 0.00000 0.00688 0.00688 2.05470 R15 2.04756 -0.00769 0.00000 -0.00621 -0.00621 2.04135 R16 2.04561 -0.00772 0.00000 -0.00186 -0.00186 2.04375 A1 1.53417 0.02555 0.00000 0.05198 0.05155 1.58573 A2 2.11588 -0.00108 0.00000 0.04008 0.04061 2.15648 A3 2.09094 -0.00349 0.00000 -0.05252 -0.05304 2.03790 A4 1.75210 0.00401 0.00000 -0.04913 -0.04831 1.70379 A5 1.72817 -0.02729 0.00000 0.02007 0.02061 1.74879 A6 2.02553 0.00340 0.00000 0.00406 0.00403 2.02957 A7 1.98091 0.04130 0.00000 0.04063 0.04172 2.02263 A8 2.11219 -0.02067 0.00000 0.05048 0.05047 2.16266 A9 2.15905 -0.02410 0.00000 -0.09253 -0.09352 2.06553 A10 1.56955 0.02672 0.00000 -0.07754 -0.07764 1.49191 A11 2.10837 -0.00412 0.00000 0.00861 0.00601 2.11438 A12 2.04068 -0.00369 0.00000 0.03934 0.03873 2.07941 A13 1.83101 0.00205 0.00000 -0.00392 -0.00486 1.82615 A14 1.87092 -0.03101 0.00000 -0.00201 0.00031 1.87122 A15 1.96288 0.00800 0.00000 0.00408 0.00308 1.96595 A16 1.45289 0.02884 0.00000 0.13050 0.13253 1.58543 A17 1.94613 -0.03042 0.00000 -0.08277 -0.08120 1.86493 A18 1.83976 0.00023 0.00000 -0.02871 -0.03313 1.80663 A19 2.06360 -0.00585 0.00000 -0.03545 -0.03349 2.03011 A20 2.11434 -0.00429 0.00000 0.00326 0.00342 2.11775 A21 1.95492 0.00975 0.00000 0.01992 0.01758 1.97250 A22 2.05155 0.04216 0.00000 -0.04809 -0.04994 2.00162 A23 2.08037 -0.02101 0.00000 0.08859 0.08670 2.16707 A24 2.13511 -0.02351 0.00000 -0.05346 -0.05232 2.08280 A25 1.49197 0.02478 0.00000 0.00721 0.01094 1.50291 A26 1.80817 -0.02756 0.00000 -0.06026 -0.06213 1.74604 A27 1.72154 0.00499 0.00000 0.03082 0.03135 1.75289 A28 2.05577 -0.00097 0.00000 0.04697 0.04637 2.10213 A29 2.14859 -0.00393 0.00000 -0.03805 -0.03831 2.11028 A30 2.02649 0.00354 0.00000 -0.00259 -0.00204 2.02445 D1 1.60998 -0.03838 0.00000 0.01973 0.01678 1.62676 D2 -1.27591 -0.02132 0.00000 0.03988 0.03697 -1.23894 D3 -2.91247 -0.01816 0.00000 -0.00295 -0.00329 -2.91576 D4 0.48482 -0.00110 0.00000 0.01719 0.01689 0.50172 D5 -0.12126 -0.02138 0.00000 -0.03036 -0.03011 -0.15136 D6 -3.00715 -0.00432 0.00000 -0.01021 -0.00992 -3.01707 D7 -0.06344 0.00336 0.00000 0.12254 0.12127 0.05782 D8 -2.11451 -0.00036 0.00000 0.07474 0.07364 -2.04087 D9 2.08036 0.00262 0.00000 0.08511 0.08462 2.16498 D10 -2.18198 -0.00073 0.00000 0.07508 0.07492 -2.10707 D11 2.05014 -0.00446 0.00000 0.02728 0.02729 2.07743 D12 -0.03818 -0.00147 0.00000 0.03765 0.03827 0.00009 D13 2.02835 0.00264 0.00000 0.07869 0.07856 2.10691 D14 -0.02271 -0.00109 0.00000 0.03090 0.03093 0.00822 D15 -2.11103 0.00190 0.00000 0.04126 0.04191 -2.06911 D16 -1.61309 0.03830 0.00000 0.00167 0.00055 -1.61253 D17 2.79587 0.01996 0.00000 0.05310 0.05308 2.84895 D18 0.29501 0.01681 0.00000 -0.03535 -0.03645 0.25855 D19 1.26492 0.02168 0.00000 0.00572 0.00437 1.26928 D20 -0.60931 0.00334 0.00000 0.05716 0.05689 -0.55242 D21 -3.11017 0.00018 0.00000 -0.03130 -0.03264 3.14037 D22 0.01978 -0.00112 0.00000 0.01433 0.01672 0.03650 D23 2.07464 0.00139 0.00000 0.02003 0.01935 2.09399 D24 -2.08337 -0.00390 0.00000 -0.02098 -0.01955 -2.10291 D25 2.14866 0.00327 0.00000 -0.00157 0.00031 2.14897 D26 -2.07966 0.00578 0.00000 0.00413 0.00294 -2.07672 D27 0.04552 0.00049 0.00000 -0.03688 -0.03596 0.00956 D28 -2.04437 -0.00146 0.00000 0.00016 0.00154 -2.04284 D29 0.01049 0.00105 0.00000 0.00586 0.00416 0.01466 D30 2.13567 -0.00424 0.00000 -0.03515 -0.03474 2.10093 D31 1.71913 -0.03606 0.00000 -0.10345 -0.10219 1.61693 D32 -1.23494 -0.02002 0.00000 -0.02277 -0.01900 -1.25394 D33 -0.21501 -0.01627 0.00000 -0.07563 -0.07590 -0.29091 D34 3.11411 -0.00023 0.00000 0.00504 0.00729 3.12140 D35 -2.74979 -0.01880 0.00000 -0.05950 -0.05927 -2.80906 D36 0.57933 -0.00276 0.00000 0.02117 0.02392 0.60325 D37 -1.72326 0.03921 0.00000 0.11460 0.11434 -1.60892 D38 0.07448 0.02094 0.00000 0.05212 0.05085 0.12533 D39 2.86044 0.01722 0.00000 0.07332 0.07134 2.93178 D40 1.22451 0.02323 0.00000 0.04751 0.05153 1.27604 D41 3.02226 0.00497 0.00000 -0.01497 -0.01196 3.01030 D42 -0.47497 0.00125 0.00000 0.00623 0.00853 -0.46644 Item Value Threshold Converged? Maximum Force 0.044250 0.000450 NO RMS Force 0.018838 0.000300 NO Maximum Displacement 0.368418 0.001800 NO RMS Displacement 0.086530 0.001200 NO Predicted change in Energy=-2.256589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232723 2.941881 1.702607 2 6 0 -0.360756 1.684346 1.823734 3 6 0 0.122587 0.698575 0.966362 4 6 0 -1.634982 1.378743 -0.500700 5 6 0 -2.029549 2.393700 0.408768 6 6 0 -1.451672 3.629579 0.181345 7 1 0 0.105192 3.734503 2.425446 8 1 0 -1.294757 1.505613 2.335901 9 1 0 -2.525969 2.204219 1.357389 10 1 0 -0.851209 3.799096 -0.700481 11 1 0 -1.818454 4.515040 0.682426 12 1 0 1.103835 3.009594 1.066930 13 1 0 -0.068451 -0.348237 1.154226 14 1 0 1.054428 0.864303 0.446946 15 1 0 -1.167916 1.711108 -1.415788 16 1 0 -2.220288 0.479238 -0.627570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395809 0.000000 3 C 2.363601 1.393001 0.000000 4 C 3.284248 2.668340 2.388294 0.000000 5 C 2.663155 2.300040 2.795719 1.418785 0.000000 6 C 2.371572 2.769742 3.418380 2.359036 1.383133 7 H 1.080283 2.186849 3.368396 4.140065 3.228291 8 H 2.190234 1.080101 2.129744 2.859747 2.245543 9 H 2.876405 2.275059 3.071598 2.219856 1.087299 10 H 2.772103 3.329320 3.652379 2.551925 2.143375 11 H 2.779015 3.382351 4.291114 3.357053 2.149310 12 H 1.080511 2.115198 2.512722 3.552219 3.260460 13 H 3.349075 2.159879 1.080557 2.859241 3.452511 14 H 2.562853 2.137934 1.079624 2.897518 3.442590 15 H 3.633315 3.338672 2.892276 1.079817 2.130105 16 H 4.184687 3.304397 2.842145 1.080643 2.185302 6 7 8 9 10 6 C 0.000000 7 H 2.733280 0.000000 8 H 3.029515 2.633596 0.000000 9 H 2.137485 3.225760 1.720878 0.000000 10 H 1.080236 3.269601 3.830981 3.095688 0.000000 11 H 1.081505 2.710677 3.473455 2.509192 1.833186 12 H 2.774754 1.835306 3.102497 3.729407 2.751227 13 H 4.322362 4.279594 2.517328 3.549042 4.610100 14 H 3.741368 3.612972 3.081899 3.929825 3.682534 15 H 2.512346 4.524380 3.759453 3.126976 2.229723 16 H 3.342119 5.032446 3.269895 2.647463 3.591818 11 12 13 14 15 11 H 0.000000 12 H 3.309680 0.000000 13 H 5.190045 3.557654 0.000000 14 H 4.651536 2.233629 1.797597 0.000000 15 H 3.561985 3.607050 3.471987 3.020872 0.000000 16 H 4.262072 4.508196 2.913746 3.467943 1.801743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854263 1.398715 0.193550 2 6 0 -1.122643 0.231104 -0.522648 3 6 0 -1.473920 -0.881781 0.237972 4 6 0 0.856107 -1.404999 0.203821 5 6 0 1.132444 -0.221376 -0.528043 6 6 0 1.458197 0.875459 0.249065 7 1 0 -0.769579 2.373695 -0.263891 8 1 0 -0.842007 0.079173 -1.554530 9 1 0 0.871843 -0.075038 -1.573457 10 1 0 1.601528 0.768324 1.314376 11 1 0 1.872041 1.769392 -0.197330 12 1 0 -1.079190 1.383871 1.250287 13 1 0 -1.952745 -1.738786 -0.213550 14 1 0 -1.755498 -0.744806 1.271190 15 1 0 1.188402 -1.421209 1.231109 16 1 0 0.889675 -2.377345 -0.266504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898242 3.6374251 2.4318215 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1576282930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985444 0.001137 0.014894 0.169344 Ang= 19.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724483. 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) = -231.527143650 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016479802 -0.016311844 0.013717990 2 6 0.077995008 -0.001670452 0.011432856 3 6 -0.016328366 -0.001130195 0.009323705 4 6 -0.019916994 0.005554152 0.024248607 5 6 -0.011347857 0.019775741 -0.078294980 6 6 -0.013958883 -0.006829373 0.019807675 7 1 -0.006123907 -0.003535583 -0.006569438 8 1 0.023169614 -0.000610702 0.012919356 9 1 -0.011012881 0.004476151 -0.026517135 10 1 -0.004857026 -0.001902007 0.004199800 11 1 0.008256142 -0.005383872 0.003041136 12 1 -0.003928886 0.002222181 0.004512298 13 1 -0.010742939 0.005389169 -0.006579845 14 1 -0.006641184 0.003581569 -0.001813399 15 1 0.003753177 -0.002400069 0.006335905 16 1 0.008164785 -0.001224867 0.010235468 ------------------------------------------------------------------- Cartesian Forces: Max 0.078294980 RMS 0.019317163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038375428 RMS 0.015586628 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 --- -0.18567 -0.03180 -0.00034 0.00768 0.01301 Eigenvalues --- 0.01937 0.02080 0.02204 0.02353 0.02448 Eigenvalues --- 0.02580 0.02668 0.02788 0.03272 0.04846 Eigenvalues --- 0.05689 0.05915 0.06016 0.06264 0.07016 Eigenvalues --- 0.07067 0.07573 0.07793 0.11673 0.12391 Eigenvalues --- 0.14284 0.16272 0.28419 0.32162 0.33117 Eigenvalues --- 0.34919 0.35070 0.35263 0.35491 0.35619 Eigenvalues --- 0.35863 0.35877 0.36009 0.36707 0.39427 Eigenvalues --- 0.43830 0.815281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60868 -0.48994 -0.24553 -0.23555 0.21025 R1 A16 D35 A25 D42 1 0.20519 -0.11850 -0.11533 0.10934 -0.10925 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05507 0.20519 -0.00342 -0.18567 2 R2 -0.57517 -0.48994 -0.00117 -0.03180 3 R3 0.00427 -0.00349 -0.03190 -0.00034 4 R4 0.00314 -0.00405 0.00664 0.00768 5 R5 -0.05159 -0.23555 -0.00434 0.01301 6 R6 -0.00024 -0.00263 0.01465 0.01937 7 R7 0.57140 0.60868 -0.01430 0.02080 8 R8 -0.00480 0.00105 -0.00082 0.02204 9 R9 -0.00369 0.00427 0.00234 0.02353 10 R10 -0.05577 -0.24553 0.00169 0.02448 11 R11 -0.00369 0.00393 0.00937 0.02580 12 R12 -0.00480 0.00112 -0.00285 0.02668 13 R13 0.05027 0.21025 0.00450 0.02788 14 R14 -0.00009 0.00214 -0.00183 0.03272 15 R15 0.00314 -0.00439 -0.00119 0.04846 16 R16 0.00429 -0.00386 -0.00265 0.05689 17 A1 0.11505 0.09692 -0.00172 0.05915 18 A2 -0.02353 -0.01867 0.00279 0.06016 19 A3 -0.01347 -0.02704 0.00797 0.06264 20 A4 0.02619 -0.02825 0.00518 0.07016 21 A5 0.00736 0.03004 0.00482 0.07067 22 A6 -0.01821 0.00922 -0.00262 0.07573 23 A7 -0.00029 0.01178 -0.00616 0.07793 24 A8 -0.01210 -0.01867 -0.00052 0.11673 25 A9 0.01203 0.00627 0.00228 0.12391 26 A10 -0.10431 -0.10139 -0.00198 0.14284 27 A11 0.03152 0.04177 0.00204 0.16272 28 A12 0.01996 0.02392 -0.00523 0.28419 29 A13 -0.03495 0.00618 0.00020 0.32162 30 A14 -0.00967 -0.00778 0.01583 0.33117 31 A15 0.02694 -0.00867 -0.00035 0.34919 32 A16 -0.11039 -0.11850 -0.00074 0.35070 33 A17 -0.01165 -0.01419 -0.00061 0.35263 34 A18 -0.03164 0.01581 -0.00266 0.35491 35 A19 0.02590 0.04266 -0.00147 0.35619 36 A20 0.03772 0.03669 -0.01113 0.35863 37 A21 0.02853 -0.00750 -0.00151 0.35877 38 A22 -0.00374 0.00540 -0.00471 0.36009 39 A23 0.01438 -0.00733 -0.00160 0.36707 40 A24 -0.01166 0.00030 -0.00292 0.39427 41 A25 0.10717 0.10934 -0.01823 0.43830 42 A26 0.00446 0.02094 0.13699 0.81528 43 A27 0.03402 -0.03070 0.000001000.00000 44 A28 -0.00748 -0.02898 0.000001000.00000 45 A29 -0.02189 -0.01649 0.000001000.00000 46 A30 -0.01823 0.01172 0.000001000.00000 47 D1 0.06636 0.07403 0.000001000.00000 48 D2 0.06576 0.07523 0.000001000.00000 49 D3 0.17267 0.10301 0.000001000.00000 50 D4 0.17207 0.10421 0.000001000.00000 51 D5 0.00005 -0.00678 0.000001000.00000 52 D6 -0.00055 -0.00558 0.000001000.00000 53 D7 0.00067 -0.00613 0.000001000.00000 54 D8 -0.00955 0.00472 0.000001000.00000 55 D9 -0.00194 -0.00484 0.000001000.00000 56 D10 0.00197 -0.00075 0.000001000.00000 57 D11 -0.00826 0.01011 0.000001000.00000 58 D12 -0.00064 0.00055 0.000001000.00000 59 D13 0.01191 -0.01007 0.000001000.00000 60 D14 0.00169 0.00078 0.000001000.00000 61 D15 0.00930 -0.00878 0.000001000.00000 62 D16 0.07091 0.05692 0.000001000.00000 63 D17 0.17246 0.10782 0.000001000.00000 64 D18 0.00327 -0.00655 0.000001000.00000 65 D19 0.06758 0.05156 0.000001000.00000 66 D20 0.16914 0.10246 0.000001000.00000 67 D21 -0.00005 -0.01191 0.000001000.00000 68 D22 -0.00044 -0.01048 0.000001000.00000 69 D23 -0.01373 -0.00930 0.000001000.00000 70 D24 -0.00184 -0.01652 0.000001000.00000 71 D25 0.00313 0.00711 0.000001000.00000 72 D26 -0.01017 0.00829 0.000001000.00000 73 D27 0.00172 0.00107 0.000001000.00000 74 D28 0.01180 -0.00346 0.000001000.00000 75 D29 -0.00150 -0.00229 0.000001000.00000 76 D30 0.01040 -0.00951 0.000001000.00000 77 D31 -0.07332 -0.06550 0.000001000.00000 78 D32 -0.06697 -0.05894 0.000001000.00000 79 D33 -0.00661 0.00521 0.000001000.00000 80 D34 -0.00026 0.01177 0.000001000.00000 81 D35 -0.17409 -0.11533 0.000001000.00000 82 D36 -0.16774 -0.10877 0.000001000.00000 83 D37 -0.06552 -0.07291 0.000001000.00000 84 D38 0.00208 0.01448 0.000001000.00000 85 D39 -0.16829 -0.10169 0.000001000.00000 86 D40 -0.06725 -0.08047 0.000001000.00000 87 D41 0.00036 0.00693 0.000001000.00000 88 D42 -0.17001 -0.10925 0.000001000.00000 RFO step: Lambda0=6.279237214D-05 Lambda=-5.28266140D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.07266242 RMS(Int)= 0.00332046 Iteration 2 RMS(Cart)= 0.00363510 RMS(Int)= 0.00163556 Iteration 3 RMS(Cart)= 0.00001541 RMS(Int)= 0.00163552 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00163552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63770 -0.02864 0.00000 0.01703 0.01809 2.65579 R2 4.48162 0.03445 0.00000 -0.08075 -0.07999 4.40163 R3 2.04144 -0.00627 0.00000 -0.00796 -0.00796 2.03347 R4 2.04187 -0.00568 0.00000 -0.01017 -0.01017 2.03170 R5 2.63239 -0.01881 0.00000 -0.00640 -0.00589 2.62650 R6 2.04110 -0.01381 0.00000 0.01005 0.01005 2.05114 R7 4.51322 0.02189 0.00000 -0.08618 -0.08690 4.42632 R8 2.04196 -0.00447 0.00000 -0.00687 -0.00687 2.03509 R9 2.04019 -0.00431 0.00000 -0.01078 -0.01078 2.02941 R10 2.68112 -0.03028 0.00000 -0.03508 -0.03570 2.64541 R11 2.04056 -0.00448 0.00000 -0.00466 -0.00466 2.03590 R12 2.04212 -0.00460 0.00000 -0.00889 -0.00889 2.03323 R13 2.61374 -0.02299 0.00000 -0.02764 -0.02867 2.58507 R14 2.05470 -0.01889 0.00000 -0.01667 -0.01667 2.03803 R15 2.04135 -0.00643 0.00000 -0.00560 -0.00560 2.03575 R16 2.04375 -0.00580 0.00000 -0.00874 -0.00874 2.03501 A1 1.58573 0.01790 0.00000 0.12455 0.12784 1.71357 A2 2.15648 -0.00505 0.00000 -0.01041 -0.01092 2.14556 A3 2.03790 0.00212 0.00000 -0.00023 0.00203 2.03993 A4 1.70379 0.00636 0.00000 -0.02128 -0.02378 1.68001 A5 1.74879 -0.02309 0.00000 -0.09261 -0.09326 1.65553 A6 2.02957 0.00190 0.00000 0.00461 0.00239 2.03196 A7 2.02263 0.03567 0.00000 -0.03216 -0.03670 1.98593 A8 2.16266 -0.02212 0.00000 0.01901 0.01789 2.18055 A9 2.06553 -0.01633 0.00000 -0.01343 -0.01337 2.05216 A10 1.49191 0.02420 0.00000 0.08338 0.08642 1.57833 A11 2.11438 -0.00239 0.00000 -0.01159 -0.01024 2.10414 A12 2.07941 -0.00505 0.00000 0.02703 0.02844 2.10786 A13 1.82615 -0.00138 0.00000 -0.04631 -0.04827 1.77788 A14 1.87122 -0.02476 0.00000 -0.11875 -0.12096 1.75026 A15 1.96595 0.00756 0.00000 0.02549 0.01964 1.98559 A16 1.58543 0.02047 0.00000 -0.00198 -0.00136 1.58407 A17 1.86493 -0.02618 0.00000 -0.00663 -0.00739 1.85754 A18 1.80663 0.00254 0.00000 -0.05576 -0.05504 1.75159 A19 2.03011 -0.00103 0.00000 -0.00769 -0.00703 2.02307 A20 2.11775 -0.00424 0.00000 0.02998 0.02805 2.14580 A21 1.97250 0.00616 0.00000 0.01658 0.01554 1.98804 A22 2.00162 0.03838 0.00000 0.08542 0.08857 2.09019 A23 2.16707 -0.02362 0.00000 -0.02359 -0.02476 2.14231 A24 2.08280 -0.01760 0.00000 -0.06061 -0.06237 2.02042 A25 1.50291 0.02253 0.00000 -0.04393 -0.04369 1.45922 A26 1.74604 -0.02183 0.00000 0.04216 0.04277 1.78881 A27 1.75289 0.00171 0.00000 -0.02201 -0.02248 1.73041 A28 2.10213 -0.00458 0.00000 -0.00089 0.00047 2.10260 A29 2.11028 0.00051 0.00000 0.01161 0.00971 2.11999 A30 2.02445 0.00301 0.00000 -0.00253 -0.00240 2.02205 D1 1.62676 -0.03429 0.00000 -0.14664 -0.14505 1.48171 D2 -1.23894 -0.02089 0.00000 -0.03305 -0.03138 -1.27032 D3 -2.91576 -0.01517 0.00000 -0.08953 -0.08869 -3.00445 D4 0.50172 -0.00177 0.00000 0.02406 0.02498 0.52670 D5 -0.15136 -0.01781 0.00000 -0.10687 -0.10725 -0.25862 D6 -3.01707 -0.00441 0.00000 0.00672 0.00642 -3.01065 D7 0.05782 -0.00442 0.00000 -0.04108 -0.03840 0.01942 D8 -2.04087 -0.00295 0.00000 -0.03395 -0.03158 -2.07245 D9 2.16498 0.00007 0.00000 -0.03757 -0.03493 2.13005 D10 -2.10707 -0.00305 0.00000 -0.04957 -0.04872 -2.15579 D11 2.07743 -0.00158 0.00000 -0.04244 -0.04190 2.03553 D12 0.00009 0.00144 0.00000 -0.04606 -0.04525 -0.04516 D13 2.10691 -0.00103 0.00000 -0.02531 -0.02671 2.08020 D14 0.00822 0.00044 0.00000 -0.01818 -0.01989 -0.01167 D15 -2.06911 0.00346 0.00000 -0.02180 -0.02324 -2.09235 D16 -1.61253 0.02913 0.00000 0.14721 0.14547 -1.46706 D17 2.84895 0.01632 0.00000 0.15195 0.15068 2.99963 D18 0.25855 0.01377 0.00000 0.05989 0.05905 0.31760 D19 1.26928 0.01494 0.00000 0.04590 0.04634 1.31562 D20 -0.55242 0.00213 0.00000 0.05064 0.05155 -0.50087 D21 3.14037 -0.00042 0.00000 -0.04142 -0.04009 3.10028 D22 0.03650 -0.00151 0.00000 0.08628 0.08334 0.11985 D23 2.09399 -0.00006 0.00000 0.07627 0.07416 2.16816 D24 -2.10291 -0.00355 0.00000 0.06515 0.06321 -2.03970 D25 2.14897 0.00215 0.00000 0.09272 0.08982 2.23880 D26 -2.07672 0.00360 0.00000 0.08270 0.08064 -1.99608 D27 0.00956 0.00011 0.00000 0.07158 0.06969 0.07925 D28 -2.04284 -0.00170 0.00000 0.04176 0.04346 -1.99938 D29 0.01466 -0.00024 0.00000 0.03175 0.03428 0.04893 D30 2.10093 -0.00374 0.00000 0.02062 0.02332 2.12426 D31 1.61693 -0.03291 0.00000 0.01565 0.01529 1.63222 D32 -1.25394 -0.01919 0.00000 0.01843 0.01763 -1.23632 D33 -0.29091 -0.01393 0.00000 0.02565 0.02564 -0.26528 D34 3.12140 -0.00021 0.00000 0.02843 0.02797 -3.13382 D35 -2.80906 -0.01764 0.00000 -0.04596 -0.04633 -2.85539 D36 0.60325 -0.00392 0.00000 -0.04318 -0.04400 0.55925 D37 -1.60892 0.03051 0.00000 -0.01872 -0.01997 -1.62889 D38 0.12533 0.01822 0.00000 0.00449 0.00427 0.12961 D39 2.93178 0.01507 0.00000 0.03272 0.03250 2.96429 D40 1.27604 0.01593 0.00000 -0.01661 -0.01792 1.25811 D41 3.01030 0.00364 0.00000 0.00660 0.00632 3.01661 D42 -0.46644 0.00049 0.00000 0.03483 0.03455 -0.43189 Item Value Threshold Converged? Maximum Force 0.038375 0.000450 NO RMS Force 0.015587 0.000300 NO Maximum Displacement 0.256141 0.001800 NO RMS Displacement 0.073430 0.001200 NO Predicted change in Energy=-2.448616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167688 2.931211 1.700032 2 6 0 -0.337333 1.636759 1.910853 3 6 0 0.094425 0.706879 0.972406 4 6 0 -1.610450 1.366758 -0.491956 5 6 0 -1.961478 2.419497 0.361402 6 6 0 -1.423665 3.661719 0.164019 7 1 0 0.029936 3.734508 2.402641 8 1 0 -1.237241 1.404302 2.471445 9 1 0 -2.442010 2.262734 1.314097 10 1 0 -0.827514 3.866370 -0.709616 11 1 0 -1.790599 4.523934 0.694695 12 1 0 0.997496 3.024916 1.022871 13 1 0 -0.118131 -0.340887 1.101905 14 1 0 0.956800 0.901410 0.362678 15 1 0 -1.128580 1.648345 -1.413473 16 1 0 -2.174580 0.452844 -0.556458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405381 0.000000 3 C 2.341465 1.389883 0.000000 4 C 3.227088 2.732622 2.342306 0.000000 5 C 2.566540 2.377251 2.744653 1.399893 0.000000 6 C 2.329245 2.886522 3.418942 2.394168 1.367962 7 H 1.076068 2.185702 3.349070 4.083601 3.140325 8 H 2.213674 1.085419 2.122934 2.987045 2.451004 9 H 2.721457 2.275440 2.995152 2.180847 1.078478 10 H 2.769720 3.475385 3.696154 2.628388 2.127533 11 H 2.717049 3.453520 4.266186 3.377625 2.137508 12 H 1.075131 2.120674 2.488248 3.441740 3.091860 13 H 3.338573 2.147914 1.076923 2.771906 3.400881 14 H 2.555641 2.147642 1.073919 2.745491 3.289519 15 H 3.608318 3.417214 2.841570 1.077350 2.106792 16 H 4.089042 3.296173 2.747789 1.075937 2.180734 6 7 8 9 10 6 C 0.000000 7 H 2.670146 0.000000 8 H 3.233404 2.653363 0.000000 9 H 2.077708 3.075966 1.878251 0.000000 10 H 1.077272 3.230906 4.043366 3.045269 0.000000 11 H 1.076880 2.618133 3.632513 2.433315 1.825380 12 H 2.646727 1.828512 3.117500 3.534959 2.653340 13 H 4.313341 4.280501 2.484700 3.496324 4.635283 14 H 3.650395 3.612059 3.084415 3.782897 3.622785 15 H 2.574729 4.500773 3.894092 3.089047 2.346420 16 H 3.373402 4.938165 3.309392 2.616523 3.672901 11 12 13 14 15 11 H 0.000000 12 H 3.182487 0.000000 13 H 5.160374 3.546759 0.000000 14 H 4.558630 2.224138 1.801454 0.000000 15 H 3.626520 3.514387 3.362318 2.839266 0.000000 16 H 4.276283 4.378573 2.758471 3.294171 1.804941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627963 1.452218 0.214355 2 6 0 -1.195549 0.387193 -0.505828 3 6 0 -1.529253 -0.707755 0.282527 4 6 0 0.670009 -1.501451 0.142198 5 6 0 1.071024 -0.329711 -0.510422 6 6 0 1.580414 0.711643 0.215818 7 1 0 -0.428687 2.414474 -0.224138 8 1 0 -1.069301 0.219840 -1.570811 9 1 0 0.781316 -0.097584 -1.522993 10 1 0 1.786521 0.595480 1.266790 11 1 0 2.044739 1.557002 -0.263181 12 1 0 -0.733281 1.426454 1.284005 13 1 0 -2.088254 -1.530124 -0.130986 14 1 0 -1.629536 -0.608131 1.347102 15 1 0 1.016993 -1.618365 1.155419 16 1 0 0.507398 -2.431869 -0.373090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6209278 3.6682264 2.4409733 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9174023368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997970 -0.007356 -0.020826 0.059739 Ang= -7.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724484. 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) = -231.547359901 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016702055 -0.016153350 0.021805845 2 6 0.059566793 0.009397016 -0.007306270 3 6 -0.021159752 -0.007565720 0.007172259 4 6 -0.004888926 0.007293395 0.016804712 5 6 -0.022751341 0.009483740 -0.054317589 6 6 0.002259606 -0.004220983 0.012262825 7 1 -0.003678198 -0.001742529 -0.003176700 8 1 0.020885105 0.004205229 0.008989951 9 1 -0.013217359 -0.001455804 -0.017384108 10 1 -0.002906024 -0.000812416 0.001169825 11 1 0.004903368 -0.003867920 0.003279827 12 1 -0.000447597 0.001815524 0.003436665 13 1 -0.006533323 0.002621625 -0.004372287 14 1 -0.002086545 0.003609574 0.000332380 15 1 0.003287126 -0.002725249 0.002292312 16 1 0.003469122 0.000117868 0.009010353 ------------------------------------------------------------------- Cartesian Forces: Max 0.059566793 RMS 0.014910323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026917942 RMS 0.011434983 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 --- -0.18553 -0.00993 0.00385 0.00993 0.01355 Eigenvalues --- 0.01849 0.02027 0.02199 0.02369 0.02481 Eigenvalues --- 0.02636 0.02729 0.02826 0.03766 0.05179 Eigenvalues --- 0.05680 0.05898 0.06026 0.06335 0.06977 Eigenvalues --- 0.07259 0.07565 0.08542 0.11384 0.12310 Eigenvalues --- 0.14438 0.16103 0.28316 0.32243 0.33050 Eigenvalues --- 0.34920 0.35070 0.35262 0.35488 0.35626 Eigenvalues --- 0.35870 0.35879 0.36017 0.36790 0.39381 Eigenvalues --- 0.43724 0.814721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61596 -0.49047 -0.24621 -0.23516 0.21202 R1 A16 D35 A25 D42 1 0.20346 -0.11757 -0.11534 0.10988 -0.10966 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05808 0.20346 -0.00376 -0.18553 2 R2 -0.57567 -0.49047 -0.02916 -0.00993 3 R3 0.00437 -0.00337 -0.01275 0.00385 4 R4 0.00323 -0.00379 0.00971 0.00993 5 R5 -0.05190 -0.23516 -0.00120 0.01355 6 R6 -0.00006 -0.00337 0.01247 0.01849 7 R7 0.57327 0.61596 0.00413 0.02027 8 R8 -0.00469 0.00115 -0.00094 0.02199 9 R9 -0.00360 0.00462 0.00147 0.02369 10 R10 -0.05608 -0.24621 0.00077 0.02481 11 R11 -0.00356 0.00400 -0.00040 0.02636 12 R12 -0.00470 0.00131 0.00362 0.02729 13 R13 0.04821 0.21202 0.00734 0.02826 14 R14 -0.00013 0.00294 -0.00676 0.03766 15 R15 0.00325 -0.00437 -0.00220 0.05179 16 R16 0.00438 -0.00376 -0.00208 0.05680 17 A1 0.11724 0.08927 -0.00099 0.05898 18 A2 -0.03080 -0.01929 0.00381 0.06026 19 A3 -0.01140 -0.02668 0.00392 0.06335 20 A4 0.02826 -0.02269 0.00083 0.06977 21 A5 0.00523 0.03224 0.00347 0.07259 22 A6 -0.01697 0.00804 0.00242 0.07565 23 A7 0.00161 0.01472 -0.00360 0.08542 24 A8 -0.01219 -0.02021 0.00100 0.11384 25 A9 0.01059 0.00597 -0.00240 0.12310 26 A10 -0.10428 -0.10084 0.00308 0.14438 27 A11 0.03150 0.03989 -0.00098 0.16103 28 A12 0.01251 0.01615 -0.00386 0.28316 29 A13 -0.03839 0.00291 0.00396 0.32243 30 A14 -0.00528 -0.00051 0.01137 0.33050 31 A15 0.02165 -0.01081 -0.00070 0.34920 32 A16 -0.11275 -0.11757 0.00008 0.35070 33 A17 -0.01043 -0.01282 0.00013 0.35262 34 A18 -0.02942 0.01761 -0.00120 0.35488 35 A19 0.02505 0.04101 -0.00363 0.35626 36 A20 0.03122 0.03038 -0.00325 0.35870 37 A21 0.02536 -0.00992 -0.00419 0.35879 38 A22 -0.00215 0.00215 -0.00236 0.36017 39 A23 0.01319 -0.00799 -0.00639 0.36790 40 A24 -0.01179 0.00398 -0.00119 0.39381 41 A25 0.10317 0.10988 -0.00912 0.43724 42 A26 0.00587 0.01630 0.09835 0.81472 43 A27 0.03526 -0.02729 0.000001000.00000 44 A28 -0.00835 -0.02928 0.000001000.00000 45 A29 -0.01633 -0.01453 0.000001000.00000 46 A30 -0.01849 0.01303 0.000001000.00000 47 D1 0.06557 0.07548 0.000001000.00000 48 D2 0.06281 0.07189 0.000001000.00000 49 D3 0.17293 0.10419 0.000001000.00000 50 D4 0.17018 0.10060 0.000001000.00000 51 D5 -0.00094 -0.00333 0.000001000.00000 52 D6 -0.00370 -0.00692 0.000001000.00000 53 D7 0.00298 -0.00280 0.000001000.00000 54 D8 -0.00818 0.00623 0.000001000.00000 55 D9 -0.00233 -0.00335 0.000001000.00000 56 D10 0.00057 0.00212 0.000001000.00000 57 D11 -0.01059 0.01115 0.000001000.00000 58 D12 -0.00474 0.00157 0.000001000.00000 59 D13 0.01266 -0.00800 0.000001000.00000 60 D14 0.00150 0.00103 0.000001000.00000 61 D15 0.00735 -0.00855 0.000001000.00000 62 D16 0.06745 0.04987 0.000001000.00000 63 D17 0.17119 0.10182 0.000001000.00000 64 D18 -0.00074 -0.01012 0.000001000.00000 65 D19 0.06469 0.04669 0.000001000.00000 66 D20 0.16844 0.09864 0.000001000.00000 67 D21 -0.00349 -0.01330 0.000001000.00000 68 D22 0.00082 -0.01182 0.000001000.00000 69 D23 -0.01269 -0.01050 0.000001000.00000 70 D24 -0.00137 -0.01854 0.000001000.00000 71 D25 0.00187 0.00442 0.000001000.00000 72 D26 -0.01163 0.00574 0.000001000.00000 73 D27 -0.00031 -0.00230 0.000001000.00000 74 D28 0.01130 -0.00639 0.000001000.00000 75 D29 -0.00220 -0.00507 0.000001000.00000 76 D30 0.00912 -0.01310 0.000001000.00000 77 D31 -0.06979 -0.06291 0.000001000.00000 78 D32 -0.06462 -0.05534 0.000001000.00000 79 D33 -0.00418 0.00504 0.000001000.00000 80 D34 0.00099 0.01261 0.000001000.00000 81 D35 -0.17542 -0.11534 0.000001000.00000 82 D36 -0.17024 -0.10777 0.000001000.00000 83 D37 -0.06466 -0.06598 0.000001000.00000 84 D38 0.00176 0.01647 0.000001000.00000 85 D39 -0.16888 -0.10079 0.000001000.00000 86 D40 -0.06578 -0.07485 0.000001000.00000 87 D41 0.00064 0.00759 0.000001000.00000 88 D42 -0.17000 -0.10966 0.000001000.00000 RFO step: Lambda0=7.635382404D-05 Lambda=-4.57276997D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.06947347 RMS(Int)= 0.00269288 Iteration 2 RMS(Cart)= 0.00300921 RMS(Int)= 0.00112140 Iteration 3 RMS(Cart)= 0.00000862 RMS(Int)= 0.00112138 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65579 -0.02574 0.00000 -0.02161 -0.02213 2.63366 R2 4.40163 0.02510 0.00000 -0.13464 -0.13429 4.26735 R3 2.03347 -0.00290 0.00000 -0.00309 -0.00309 2.03038 R4 2.03170 -0.00235 0.00000 -0.00210 -0.00210 2.02961 R5 2.62650 -0.01001 0.00000 0.01317 0.01210 2.63860 R6 2.05114 -0.01357 0.00000 -0.00395 -0.00395 2.04720 R7 4.42632 0.01453 0.00000 -0.14083 -0.14118 4.28514 R8 2.03509 -0.00179 0.00000 -0.00456 -0.00456 2.03053 R9 2.02941 -0.00121 0.00000 -0.00181 -0.00181 2.02761 R10 2.64541 -0.02090 0.00000 -0.01982 -0.01879 2.62663 R11 2.03590 -0.00120 0.00000 -0.00513 -0.00513 2.03077 R12 2.03323 -0.00246 0.00000 -0.00282 -0.00282 2.03041 R13 2.58507 -0.00798 0.00000 0.03034 0.03090 2.61597 R14 2.03803 -0.00926 0.00000 0.00974 0.00974 2.04777 R15 2.03575 -0.00271 0.00000 -0.00453 -0.00453 2.03122 R16 2.03501 -0.00315 0.00000 -0.00450 -0.00450 2.03051 A1 1.71357 0.00807 0.00000 -0.00587 -0.00619 1.70738 A2 2.14556 -0.00348 0.00000 -0.00109 -0.00156 2.14401 A3 2.03993 0.00250 0.00000 0.01011 0.01062 2.05055 A4 1.68001 0.00865 0.00000 0.01153 0.01164 1.69165 A5 1.65553 -0.01612 0.00000 -0.00806 -0.00786 1.64767 A6 2.03196 0.00034 0.00000 -0.00832 -0.00832 2.02364 A7 1.98593 0.02591 0.00000 0.00517 0.00485 1.99078 A8 2.18055 -0.01881 0.00000 -0.05185 -0.05239 2.12816 A9 2.05216 -0.00972 0.00000 0.02256 0.02110 2.07327 A10 1.57833 0.01821 0.00000 0.07728 0.07681 1.65514 A11 2.10414 0.00172 0.00000 0.03380 0.03544 2.13958 A12 2.10786 -0.00646 0.00000 -0.02735 -0.02641 2.08145 A13 1.77788 -0.00193 0.00000 -0.07827 -0.07892 1.69897 A14 1.75026 -0.01658 0.00000 -0.04057 -0.04041 1.70985 A15 1.98559 0.00434 0.00000 0.00967 0.00668 1.99227 A16 1.58407 0.01223 0.00000 0.02467 0.02741 1.61148 A17 1.85754 -0.02021 0.00000 -0.07317 -0.07449 1.78305 A18 1.75159 0.00502 0.00000 -0.03115 -0.03211 1.71948 A19 2.02307 0.00392 0.00000 0.04732 0.04701 2.07009 A20 2.14580 -0.00706 0.00000 -0.02036 -0.02070 2.12510 A21 1.98804 0.00376 0.00000 0.01292 0.01040 1.99844 A22 2.09019 0.02382 0.00000 -0.03277 -0.03512 2.05506 A23 2.14231 -0.01894 0.00000 -0.03752 -0.03795 2.10437 A24 2.02042 -0.00686 0.00000 0.04538 0.04279 2.06322 A25 1.45922 0.01918 0.00000 0.10651 0.10816 1.56738 A26 1.78881 -0.01664 0.00000 -0.04572 -0.04506 1.74375 A27 1.73041 0.00028 0.00000 -0.03555 -0.03748 1.69292 A28 2.10260 -0.00359 0.00000 -0.01911 -0.01897 2.08363 A29 2.11999 -0.00021 0.00000 0.00094 0.00162 2.12161 A30 2.02205 0.00273 0.00000 0.00976 0.00839 2.03044 D1 1.48171 -0.02692 0.00000 -0.07560 -0.07484 1.40687 D2 -1.27032 -0.01830 0.00000 -0.01245 -0.01295 -1.28328 D3 -3.00445 -0.01170 0.00000 -0.06587 -0.06533 -3.06978 D4 0.52670 -0.00309 0.00000 -0.00271 -0.00344 0.52326 D5 -0.25862 -0.01339 0.00000 -0.06556 -0.06488 -0.32349 D6 -3.01065 -0.00477 0.00000 -0.00240 -0.00299 -3.01364 D7 0.01942 -0.00155 0.00000 -0.00568 -0.00687 0.01255 D8 -2.07245 -0.00157 0.00000 -0.00656 -0.00649 -2.07894 D9 2.13005 0.00054 0.00000 0.00932 0.00824 2.13829 D10 -2.15579 -0.00198 0.00000 -0.00608 -0.00670 -2.16249 D11 2.03553 -0.00200 0.00000 -0.00696 -0.00632 2.02921 D12 -0.04516 0.00011 0.00000 0.00893 0.00841 -0.03675 D13 2.08020 -0.00095 0.00000 0.00198 0.00137 2.08157 D14 -0.01167 -0.00097 0.00000 0.00110 0.00175 -0.00992 D15 -2.09235 0.00114 0.00000 0.01699 0.01648 -2.07587 D16 -1.46706 0.02018 0.00000 0.04688 0.04886 -1.41820 D17 2.99963 0.01106 0.00000 0.08614 0.08677 3.08640 D18 0.31760 0.01099 0.00000 0.04281 0.04330 0.36090 D19 1.31562 0.00928 0.00000 -0.02884 -0.02838 1.28724 D20 -0.50087 0.00016 0.00000 0.01042 0.00953 -0.49134 D21 3.10028 0.00009 0.00000 -0.03291 -0.03394 3.06634 D22 0.11985 -0.00824 0.00000 -0.05894 -0.05794 0.06191 D23 2.16816 -0.00334 0.00000 -0.01287 -0.01304 2.15511 D24 -2.03970 -0.00449 0.00000 -0.03940 -0.03816 -2.07786 D25 2.23880 -0.00218 0.00000 -0.01545 -0.01666 2.22214 D26 -1.99608 0.00273 0.00000 0.03062 0.02824 -1.96783 D27 0.07925 0.00158 0.00000 0.00409 0.00313 0.08238 D28 -1.99938 -0.00360 0.00000 -0.04288 -0.04133 -2.04071 D29 0.04893 0.00130 0.00000 0.00319 0.00357 0.05250 D30 2.12426 0.00015 0.00000 -0.02334 -0.02155 2.10271 D31 1.63222 -0.02649 0.00000 -0.11717 -0.11598 1.51624 D32 -1.23632 -0.01688 0.00000 -0.01396 -0.01585 -1.25217 D33 -0.26528 -0.01076 0.00000 -0.05600 -0.05474 -0.32001 D34 -3.13382 -0.00115 0.00000 0.04721 0.04540 -3.08842 D35 -2.85539 -0.01343 0.00000 -0.14145 -0.13984 -2.99523 D36 0.55925 -0.00381 0.00000 -0.03823 -0.03971 0.51955 D37 -1.62889 0.02274 0.00000 0.09619 0.09601 -1.53288 D38 0.12961 0.01452 0.00000 0.10470 0.10515 0.23476 D39 2.96429 0.01084 0.00000 0.07371 0.07388 3.03817 D40 1.25811 0.01150 0.00000 -0.01170 -0.01362 1.24449 D41 3.01661 0.00328 0.00000 -0.00319 -0.00448 3.01213 D42 -0.43189 -0.00041 0.00000 -0.03418 -0.03575 -0.46765 Item Value Threshold Converged? Maximum Force 0.026918 0.000450 NO RMS Force 0.011435 0.000300 NO Maximum Displacement 0.191569 0.001800 NO RMS Displacement 0.069353 0.001200 NO Predicted change in Energy=-2.040392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179685 2.957451 1.692483 2 6 0 -0.307720 1.673070 1.927263 3 6 0 0.041380 0.743397 0.945705 4 6 0 -1.599839 1.359029 -0.492836 5 6 0 -2.020494 2.389949 0.339160 6 6 0 -1.392931 3.617304 0.212328 7 1 0 0.050234 3.766012 2.388096 8 1 0 -1.197680 1.497251 2.519429 9 1 0 -2.540535 2.173708 1.264935 10 1 0 -0.772493 3.806317 -0.644813 11 1 0 -1.730517 4.480397 0.756064 12 1 0 0.993575 3.059769 0.999202 13 1 0 -0.219505 -0.296671 1.014740 14 1 0 0.880832 0.944016 0.308272 15 1 0 -1.043571 1.606854 -1.378268 16 1 0 -2.125655 0.423446 -0.544218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393671 0.000000 3 C 2.340692 1.396287 0.000000 4 C 3.239950 2.761353 2.267598 0.000000 5 C 2.644679 2.443273 2.707462 1.389950 0.000000 6 C 2.258182 2.810469 3.294606 2.374842 1.384313 7 H 1.074432 2.172764 3.349144 4.100741 3.221739 8 H 2.170981 1.083329 2.140133 3.042133 2.495497 9 H 2.862979 2.382180 2.968835 2.153687 1.083634 10 H 2.662738 3.373772 3.545930 2.587821 2.128804 11 H 2.616318 3.358147 4.140139 3.364486 2.151249 12 H 1.074023 2.116034 2.505018 3.441582 3.157360 13 H 3.347834 2.172639 1.074508 2.630484 3.304223 14 H 2.541961 2.136658 1.072963 2.639647 3.241815 15 H 3.570711 3.387093 2.706202 1.074635 2.125364 16 H 4.091284 3.312803 2.649204 1.074447 2.158366 6 7 8 9 10 6 C 0.000000 7 H 2.615111 0.000000 8 H 3.139341 2.592646 0.000000 9 H 2.123428 3.241760 1.958216 0.000000 10 H 1.074877 3.142776 3.940178 3.072218 0.000000 11 H 1.074497 2.518918 3.506071 2.497177 1.826103 12 H 2.573990 1.821455 3.090979 3.653170 2.525691 13 H 4.164132 4.297005 2.537533 3.398905 4.460316 14 H 3.510793 3.602669 3.084720 3.759401 3.440148 15 H 2.587267 4.477037 3.902282 3.090104 2.334325 16 H 3.363030 4.950323 3.376407 2.551190 3.644857 11 12 13 14 15 11 H 0.000000 12 H 3.081879 0.000000 13 H 5.017016 3.568962 0.000000 14 H 4.418784 2.228566 1.802538 0.000000 15 H 3.644793 3.451563 3.166856 2.643312 0.000000 16 H 4.278518 4.365998 2.565605 3.168075 1.807484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904219 1.318565 0.217772 2 6 0 -1.259151 0.180655 -0.504381 3 6 0 -1.294847 -0.988962 0.257420 4 6 0 0.943283 -1.342579 0.169503 5 6 0 1.160446 -0.158063 -0.524561 6 6 0 1.331364 0.999907 0.214501 7 1 0 -0.895394 2.302838 -0.212964 8 1 0 -1.089668 0.103231 -1.571566 9 1 0 0.861345 -0.064298 -1.561870 10 1 0 1.509658 0.929046 1.272116 11 1 0 1.595624 1.931020 -0.252124 12 1 0 -0.992259 1.274435 1.287270 13 1 0 -1.599550 -1.935604 -0.149509 14 1 0 -1.392377 -0.917617 1.323557 15 1 0 1.206874 -1.384737 1.210456 16 1 0 0.934494 -2.295448 -0.326884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5678627 3.8000776 2.4899956 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9810188686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994989 0.002015 0.004506 -0.099858 Ang= 11.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724757. 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) = -231.564483860 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014654320 -0.005847187 0.013321568 2 6 0.044944597 -0.001035155 -0.015612307 3 6 -0.019572616 -0.002302325 0.010015084 4 6 -0.007277684 -0.001532464 0.018112821 5 6 -0.004557154 0.016645232 -0.046088255 6 6 -0.005638731 -0.011452411 0.018956617 7 1 -0.002546237 -0.001502005 -0.001001128 8 1 0.018627740 -0.000473755 0.007901218 9 1 -0.009520396 0.003955627 -0.018123852 10 1 -0.002546052 0.000775173 -0.000147257 11 1 0.001690948 -0.001962723 0.001250299 12 1 0.001372724 0.001320683 0.003214893 13 1 -0.003614060 0.001906798 0.001413785 14 1 0.000273122 0.001453144 0.000504311 15 1 0.001106547 0.000449554 0.001198820 16 1 0.001911572 -0.000398185 0.005083383 ------------------------------------------------------------------- Cartesian Forces: Max 0.046088255 RMS 0.012453850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023337103 RMS 0.009430089 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 --- -0.18546 -0.00126 0.00787 0.01042 0.01363 Eigenvalues --- 0.02001 0.02137 0.02223 0.02355 0.02618 Eigenvalues --- 0.02633 0.02736 0.03470 0.03919 0.05522 Eigenvalues --- 0.05666 0.05979 0.06182 0.06648 0.06972 Eigenvalues --- 0.07210 0.07741 0.08744 0.11002 0.12201 Eigenvalues --- 0.14398 0.15921 0.28185 0.32268 0.32997 Eigenvalues --- 0.34921 0.35069 0.35259 0.35487 0.35676 Eigenvalues --- 0.35872 0.35889 0.36025 0.37236 0.39316 Eigenvalues --- 0.43661 0.821941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.61292 -0.49892 -0.24400 -0.23723 0.21447 R1 D35 A25 D42 A16 1 0.20183 -0.11780 0.11236 -0.11040 -0.10861 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05573 0.20183 -0.00030 -0.18546 2 R2 -0.57487 -0.49892 -0.01096 -0.00126 3 R3 0.00453 -0.00338 -0.00934 0.00787 4 R4 0.00340 -0.00379 0.01106 0.01042 5 R5 -0.05384 -0.23723 0.00226 0.01363 6 R6 0.00000 -0.00337 0.00255 0.02001 7 R7 0.57491 0.61292 -0.00656 0.02137 8 R8 -0.00454 0.00107 0.00766 0.02223 9 R9 -0.00341 0.00460 0.00088 0.02355 10 R10 -0.05356 -0.24400 -0.00093 0.02618 11 R11 -0.00341 0.00387 -0.00114 0.02633 12 R12 -0.00454 0.00129 -0.00102 0.02736 13 R13 0.05153 0.21447 0.01081 0.03470 14 R14 0.00000 0.00311 -0.01464 0.03919 15 R15 0.00340 -0.00441 -0.00163 0.05522 16 R16 0.00453 -0.00381 -0.00185 0.05666 17 A1 0.11078 0.08264 0.00135 0.05979 18 A2 -0.03113 -0.01971 0.00218 0.06182 19 A3 -0.01004 -0.02459 0.00763 0.06648 20 A4 0.03149 -0.01809 0.00195 0.06972 21 A5 0.00711 0.03188 0.00232 0.07210 22 A6 -0.01718 0.00732 0.00492 0.07741 23 A7 0.00012 0.01302 -0.00043 0.08744 24 A8 -0.01169 -0.02075 -0.00045 0.11002 25 A9 0.01177 0.00681 -0.00074 0.12201 26 A10 -0.10753 -0.09838 0.00130 0.14398 27 A11 0.02928 0.03838 0.00133 0.15921 28 A12 0.01176 0.01440 -0.00333 0.28185 29 A13 -0.03371 0.00159 0.00121 0.32268 30 A14 -0.00517 -0.00285 0.00828 0.32997 31 A15 0.01857 -0.01161 0.00008 0.34921 32 A16 -0.10918 -0.10861 0.00025 0.35069 33 A17 -0.00771 -0.01377 0.00002 0.35259 34 A18 -0.03260 0.01176 -0.00005 0.35487 35 A19 0.01864 0.03614 0.00027 0.35676 36 A20 0.02756 0.02584 -0.00067 0.35872 37 A21 0.02179 -0.01078 -0.00246 0.35889 38 A22 0.00006 0.00139 -0.00090 0.36025 39 A23 0.01239 -0.00942 0.00225 0.37236 40 A24 -0.01263 0.00443 -0.00005 0.39316 41 A25 0.10595 0.11236 -0.00643 0.43661 42 A26 0.00731 0.01736 0.08248 0.82194 43 A27 0.03445 -0.02757 0.000001000.00000 44 A28 -0.01050 -0.03223 0.000001000.00000 45 A29 -0.02048 -0.01404 0.000001000.00000 46 A30 -0.01807 0.01171 0.000001000.00000 47 D1 0.06662 0.07003 0.000001000.00000 48 D2 0.06284 0.06969 0.000001000.00000 49 D3 0.17323 0.09959 0.000001000.00000 50 D4 0.16944 0.09924 0.000001000.00000 51 D5 -0.00013 -0.00650 0.000001000.00000 52 D6 -0.00392 -0.00684 0.000001000.00000 53 D7 0.00235 -0.00320 0.000001000.00000 54 D8 -0.00878 0.00559 0.000001000.00000 55 D9 -0.00078 -0.00337 0.000001000.00000 56 D10 -0.00010 0.00177 0.000001000.00000 57 D11 -0.01122 0.01055 0.000001000.00000 58 D12 -0.00323 0.00159 0.000001000.00000 59 D13 0.01149 -0.00859 0.000001000.00000 60 D14 0.00037 0.00019 0.000001000.00000 61 D15 0.00836 -0.00877 0.000001000.00000 62 D16 0.06582 0.05067 0.000001000.00000 63 D17 0.17221 0.10629 0.000001000.00000 64 D18 -0.00128 -0.00779 0.000001000.00000 65 D19 0.06306 0.04323 0.000001000.00000 66 D20 0.16944 0.09885 0.000001000.00000 67 D21 -0.00405 -0.01523 0.000001000.00000 68 D22 -0.00064 -0.01534 0.000001000.00000 69 D23 -0.01233 -0.00976 0.000001000.00000 70 D24 -0.00184 -0.02129 0.000001000.00000 71 D25 0.00031 0.00351 0.000001000.00000 72 D26 -0.01138 0.00908 0.000001000.00000 73 D27 -0.00089 -0.00245 0.000001000.00000 74 D28 0.01103 -0.00872 0.000001000.00000 75 D29 -0.00065 -0.00315 0.000001000.00000 76 D30 0.00983 -0.01468 0.000001000.00000 77 D31 -0.06911 -0.06659 0.000001000.00000 78 D32 -0.06575 -0.05697 0.000001000.00000 79 D33 -0.00084 0.00501 0.000001000.00000 80 D34 0.00251 0.01463 0.000001000.00000 81 D35 -0.17310 -0.11780 0.000001000.00000 82 D36 -0.16974 -0.10818 0.000001000.00000 83 D37 -0.06767 -0.06197 0.000001000.00000 84 D38 0.00038 0.01898 0.000001000.00000 85 D39 -0.17216 -0.09801 0.000001000.00000 86 D40 -0.06556 -0.07436 0.000001000.00000 87 D41 0.00249 0.00658 0.000001000.00000 88 D42 -0.17006 -0.11040 0.000001000.00000 RFO step: Lambda0=4.779581547D-07 Lambda=-2.73233852D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.05637052 RMS(Int)= 0.00282765 Iteration 2 RMS(Cart)= 0.00292918 RMS(Int)= 0.00135367 Iteration 3 RMS(Cart)= 0.00001576 RMS(Int)= 0.00135363 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00135363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63366 -0.01354 0.00000 -0.00040 -0.00222 2.63143 R2 4.26735 0.01843 0.00000 -0.16470 -0.16483 4.10252 R3 2.03038 -0.00147 0.00000 -0.00120 -0.00120 2.02918 R4 2.02961 -0.00091 0.00000 0.00082 0.00082 2.03043 R5 2.63860 -0.01434 0.00000 -0.01862 -0.02025 2.61835 R6 2.04720 -0.01091 0.00000 0.00521 0.00521 2.05241 R7 4.28514 0.01377 0.00000 -0.16331 -0.16319 4.12195 R8 2.03053 -0.00088 0.00000 -0.00023 -0.00023 2.03030 R9 2.02761 0.00019 0.00000 0.00251 0.00251 2.03012 R10 2.62663 -0.01364 0.00000 0.00907 0.01077 2.63740 R11 2.03077 -0.00031 0.00000 -0.00078 -0.00078 2.02999 R12 2.03041 -0.00083 0.00000 -0.00039 -0.00039 2.03002 R13 2.61597 -0.01369 0.00000 0.00049 0.00224 2.61821 R14 2.04777 -0.01170 0.00000 -0.00295 -0.00295 2.04482 R15 2.03122 -0.00122 0.00000 -0.00062 -0.00062 2.03061 R16 2.03051 -0.00148 0.00000 -0.00068 -0.00068 2.02983 A1 1.70738 0.00686 0.00000 0.01380 0.01215 1.71953 A2 2.14401 -0.00269 0.00000 -0.01546 -0.01668 2.12733 A3 2.05055 0.00123 0.00000 -0.00107 -0.00022 2.05033 A4 1.69165 0.00687 0.00000 0.01826 0.01952 1.71117 A5 1.64767 -0.01163 0.00000 0.01232 0.01248 1.66015 A6 2.02364 0.00035 0.00000 -0.00031 -0.00086 2.02278 A7 1.99078 0.02334 0.00000 0.03389 0.03592 2.02669 A8 2.12816 -0.01431 0.00000 -0.02075 -0.02191 2.10625 A9 2.07327 -0.01061 0.00000 -0.02470 -0.02588 2.04739 A10 1.65514 0.01181 0.00000 0.00826 0.00676 1.66190 A11 2.13958 -0.00150 0.00000 -0.01719 -0.01821 2.12137 A12 2.08145 -0.00244 0.00000 -0.00243 -0.00113 2.08032 A13 1.69897 0.00357 0.00000 0.00270 0.00377 1.70274 A14 1.70985 -0.01337 0.00000 -0.00201 -0.00187 1.70798 A15 1.99227 0.00273 0.00000 0.01581 0.01565 2.00792 A16 1.61148 0.01083 0.00000 0.09991 0.10316 1.71464 A17 1.78305 -0.01549 0.00000 -0.08037 -0.08095 1.70209 A18 1.71948 0.00449 0.00000 -0.02821 -0.03154 1.68794 A19 2.07009 0.00039 0.00000 -0.00770 -0.00685 2.06324 A20 2.12510 -0.00336 0.00000 0.00750 0.00822 2.13332 A21 1.99844 0.00263 0.00000 0.00208 0.00010 1.99854 A22 2.05506 0.02330 0.00000 -0.03970 -0.04375 2.01131 A23 2.10437 -0.01456 0.00000 0.00730 0.00528 2.10965 A24 2.06322 -0.01052 0.00000 -0.00913 -0.01049 2.05272 A25 1.56738 0.01399 0.00000 0.09366 0.09692 1.66429 A26 1.74375 -0.01427 0.00000 -0.04893 -0.04924 1.69451 A27 1.69292 0.00398 0.00000 0.00591 0.00330 1.69623 A28 2.08363 -0.00135 0.00000 -0.01275 -0.01332 2.07031 A29 2.12161 -0.00123 0.00000 0.00293 0.00165 2.12326 A30 2.03044 0.00115 0.00000 -0.00749 -0.00768 2.02276 D1 1.40687 -0.02010 0.00000 -0.04573 -0.04643 1.36044 D2 -1.28328 -0.01440 0.00000 -0.01343 -0.01358 -1.29685 D3 -3.06978 -0.00769 0.00000 -0.01830 -0.01931 -3.08909 D4 0.52326 -0.00199 0.00000 0.01400 0.01354 0.53680 D5 -0.32349 -0.01077 0.00000 -0.06723 -0.06747 -0.39096 D6 -3.01364 -0.00507 0.00000 -0.03493 -0.03461 -3.04825 D7 0.01255 -0.00025 0.00000 0.05079 0.04791 0.06047 D8 -2.07894 -0.00030 0.00000 0.04982 0.04908 -2.02985 D9 2.13829 0.00079 0.00000 0.06750 0.06708 2.20537 D10 -2.16249 -0.00085 0.00000 0.05892 0.05703 -2.10546 D11 2.02921 -0.00089 0.00000 0.05795 0.05820 2.08740 D12 -0.03675 0.00019 0.00000 0.07563 0.07619 0.03944 D13 2.08157 -0.00018 0.00000 0.05438 0.05241 2.13398 D14 -0.00992 -0.00023 0.00000 0.05342 0.05358 0.04366 D15 -2.07587 0.00086 0.00000 0.07109 0.07157 -2.00430 D16 -1.41820 0.01862 0.00000 0.03530 0.03608 -1.38212 D17 3.08640 0.00672 0.00000 0.03031 0.03116 3.11757 D18 0.36090 0.00953 0.00000 0.03734 0.03766 0.39856 D19 1.28724 0.01171 0.00000 0.00455 0.00475 1.29199 D20 -0.49134 -0.00020 0.00000 -0.00045 -0.00017 -0.49151 D21 3.06634 0.00261 0.00000 0.00659 0.00633 3.07267 D22 0.06191 -0.00266 0.00000 -0.02252 -0.01961 0.04229 D23 2.15511 -0.00196 0.00000 -0.01706 -0.01728 2.13783 D24 -2.07786 -0.00208 0.00000 -0.04648 -0.04461 -2.12247 D25 2.22214 -0.00103 0.00000 -0.03789 -0.03614 2.18601 D26 -1.96783 -0.00034 0.00000 -0.03244 -0.03381 -2.00164 D27 0.08238 -0.00046 0.00000 -0.06185 -0.06113 0.02124 D28 -2.04071 -0.00026 0.00000 -0.02142 -0.01955 -2.06026 D29 0.05250 0.00044 0.00000 -0.01596 -0.01722 0.03527 D30 2.10271 0.00032 0.00000 -0.04538 -0.04455 2.05816 D31 1.51624 -0.02117 0.00000 -0.14642 -0.14503 1.37121 D32 -1.25217 -0.01391 0.00000 -0.02132 -0.02086 -1.27303 D33 -0.32001 -0.00959 0.00000 -0.10970 -0.10943 -0.42944 D34 -3.08842 -0.00233 0.00000 0.01539 0.01474 -3.07368 D35 -2.99523 -0.00947 0.00000 -0.11473 -0.11291 -3.10814 D36 0.51955 -0.00221 0.00000 0.01036 0.01126 0.53080 D37 -1.53288 0.02106 0.00000 0.13742 0.13563 -1.39725 D38 0.23476 0.01248 0.00000 0.13334 0.13235 0.36711 D39 3.03817 0.00780 0.00000 0.07215 0.07008 3.10825 D40 1.24449 0.01286 0.00000 0.01913 0.01946 1.26395 D41 3.01213 0.00429 0.00000 0.01505 0.01618 3.02831 D42 -0.46765 -0.00040 0.00000 -0.04614 -0.04609 -0.51374 Item Value Threshold Converged? Maximum Force 0.023337 0.000450 NO RMS Force 0.009430 0.000300 NO Maximum Displacement 0.221487 0.001800 NO RMS Displacement 0.057015 0.001200 NO Predicted change in Energy=-1.317286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160423 2.976877 1.662566 2 6 0 -0.277032 1.674261 1.888101 3 6 0 0.025915 0.749617 0.901660 4 6 0 -1.583932 1.355673 -0.439575 5 6 0 -2.091958 2.409749 0.321135 6 6 0 -1.370449 3.590461 0.250825 7 1 0 0.017888 3.756539 2.387029 8 1 0 -1.154698 1.482272 2.498367 9 1 0 -2.657741 2.220733 1.223934 10 1 0 -0.720182 3.746996 -0.590190 11 1 0 -1.685933 4.475685 0.771037 12 1 0 0.979720 3.113649 0.981020 13 1 0 -0.250630 -0.284248 0.996297 14 1 0 0.849352 0.941302 0.238853 15 1 0 -0.974982 1.592145 -1.292345 16 1 0 -2.070996 0.399589 -0.491172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392495 0.000000 3 C 2.357490 1.385572 0.000000 4 C 3.176488 2.688412 2.181243 0.000000 5 C 2.682218 2.508043 2.752895 1.395652 0.000000 6 C 2.170960 2.747372 3.231689 2.348724 1.385496 7 H 1.073795 2.161432 3.353799 4.039762 3.245491 8 H 2.159156 1.086086 2.116626 2.971830 2.545390 9 H 2.950628 2.531309 3.077345 2.160707 1.082074 10 H 2.538397 3.261064 3.430242 2.546994 2.121441 11 H 2.539741 3.328786 4.102569 3.348203 2.152989 12 H 1.074458 2.115197 2.550429 3.417730 3.219647 13 H 3.353776 2.152154 1.074388 2.555144 3.332259 14 H 2.577818 2.127437 1.074293 2.559852 3.288527 15 H 3.455160 3.257163 2.554468 1.074224 2.125894 16 H 4.032398 3.240992 2.541562 1.074240 2.168185 6 7 8 9 10 6 C 0.000000 7 H 2.553121 0.000000 8 H 3.089087 2.561181 0.000000 9 H 2.116652 3.297041 2.104434 0.000000 10 H 1.074550 3.067356 3.854474 3.061807 0.000000 11 H 1.074138 2.455933 3.496628 2.496865 1.821154 12 H 2.506757 1.820794 3.085365 3.753323 2.399895 13 H 4.101596 4.281845 2.488804 3.481513 4.357562 14 H 3.456256 3.637520 3.068269 3.860963 3.320041 15 H 2.555589 4.382714 3.796560 3.091676 2.280642 16 H 3.350074 4.890459 3.308950 2.569518 3.611045 11 12 13 14 15 11 H 0.000000 12 H 3.000824 0.000000 13 H 4.976726 3.613820 0.000000 14 H 4.382095 2.299325 1.812638 0.000000 15 H 3.616324 3.362145 3.046871 2.469081 0.000000 16 H 4.284391 4.340546 2.448250 3.058566 1.807019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743749 1.402295 0.187805 2 6 0 -1.221827 0.291169 -0.502038 3 6 0 -1.363127 -0.871828 0.237747 4 6 0 0.752597 -1.399669 0.183728 5 6 0 1.219051 -0.285224 -0.515039 6 6 0 1.359938 0.868497 0.239069 7 1 0 -0.643733 2.362286 -0.282780 8 1 0 -1.049594 0.185073 -1.569119 9 1 0 1.024330 -0.171947 -1.573404 10 1 0 1.447898 0.778349 1.306212 11 1 0 1.739804 1.778045 -0.187776 12 1 0 -0.865895 1.413377 1.255240 13 1 0 -1.745313 -1.774640 -0.201769 14 1 0 -1.470550 -0.804474 1.304531 15 1 0 0.915040 -1.438322 1.244895 16 1 0 0.630717 -2.359194 -0.283658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890314 3.9113444 2.5400730 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3886881934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998720 0.002974 0.013225 0.048734 Ang= 5.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724785. 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) = -231.576172295 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012054197 -0.006158814 0.009681796 2 6 0.031374764 0.001538262 -0.008165400 3 6 -0.014120621 -0.002062935 0.006849919 4 6 -0.013597873 -0.002290815 0.014260786 5 6 0.010882152 0.005456427 -0.036052463 6 6 -0.006673934 -0.002791008 0.015957591 7 1 -0.001468706 -0.000885529 -0.000407371 8 1 0.017748059 0.000878830 0.006423042 9 1 -0.008957075 0.001600744 -0.015557665 10 1 -0.002422917 0.001985014 -0.000523570 11 1 0.000012947 -0.001068697 0.000183886 12 1 0.001974589 0.001080204 0.003234438 13 1 -0.001386429 0.001276875 0.000624550 14 1 0.000567476 -0.000198730 0.001075563 15 1 -0.000650632 0.000441807 -0.000146368 16 1 -0.001227603 0.001198364 0.002561268 ------------------------------------------------------------------- Cartesian Forces: Max 0.036052463 RMS 0.009635849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019435536 RMS 0.007483561 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 --- -0.18528 0.00704 0.00971 0.01010 0.01378 Eigenvalues --- 0.01998 0.02117 0.02301 0.02367 0.02612 Eigenvalues --- 0.02669 0.02723 0.03666 0.04049 0.05514 Eigenvalues --- 0.05610 0.05971 0.06166 0.06645 0.06901 Eigenvalues --- 0.07138 0.07722 0.08791 0.10632 0.12001 Eigenvalues --- 0.14287 0.15361 0.28013 0.32277 0.32918 Eigenvalues --- 0.34920 0.35067 0.35257 0.35480 0.35682 Eigenvalues --- 0.35872 0.35888 0.36025 0.37301 0.39263 Eigenvalues --- 0.43605 0.817851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60678 -0.51205 -0.24260 -0.23804 0.21454 R1 D35 A25 D42 D36 1 0.20209 -0.12245 0.11395 -0.11171 -0.10653 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05541 0.20209 0.00289 -0.18528 2 R2 -0.57433 -0.51205 -0.00737 0.00704 3 R3 0.00465 -0.00338 0.00698 0.00971 4 R4 0.00352 -0.00369 0.00916 0.01010 5 R5 -0.05268 -0.23804 0.00382 0.01378 6 R6 0.00003 -0.00287 -0.00245 0.01998 7 R7 0.57788 0.60678 -0.00776 0.02117 8 R8 -0.00442 0.00112 -0.00015 0.02301 9 R9 -0.00329 0.00473 0.00020 0.02367 10 R10 -0.05429 -0.24260 -0.00046 0.02612 11 R11 -0.00329 0.00382 0.00010 0.02669 12 R12 -0.00442 0.00131 -0.00049 0.02723 13 R13 0.05233 0.21454 0.00050 0.03666 14 R14 0.00006 0.00308 -0.01348 0.04049 15 R15 0.00352 -0.00438 -0.00127 0.05514 16 R16 0.00465 -0.00376 -0.00121 0.05610 17 A1 0.10941 0.08005 0.00104 0.05971 18 A2 -0.03380 -0.02208 0.00164 0.06166 19 A3 -0.01317 -0.02635 0.00533 0.06645 20 A4 0.03368 -0.01374 0.00128 0.06901 21 A5 0.00825 0.03278 0.00184 0.07138 22 A6 -0.01921 0.00576 0.00334 0.07722 23 A7 0.00011 0.01419 0.00106 0.08791 24 A8 -0.01118 -0.02067 -0.00019 0.10632 25 A9 0.01195 0.00507 0.00237 0.12001 26 A10 -0.10777 -0.09518 0.00009 0.14287 27 A11 0.02976 0.03759 0.00144 0.15361 28 A12 0.01228 0.01420 -0.00321 0.28013 29 A13 -0.03560 -0.00202 0.00251 0.32277 30 A14 -0.00453 -0.00238 0.00614 0.32918 31 A15 0.01925 -0.01006 0.00000 0.34920 32 A16 -0.11019 -0.09859 0.00009 0.35067 33 A17 -0.00604 -0.01908 0.00029 0.35257 34 A18 -0.03230 0.00667 -0.00014 0.35480 35 A19 0.01659 0.03394 -0.00101 0.35682 36 A20 0.03121 0.02703 0.00015 0.35872 37 A21 0.01976 -0.01073 -0.00182 0.35888 38 A22 0.00102 -0.00232 -0.00140 0.36025 39 A23 0.01147 -0.00941 -0.00324 0.37301 40 A24 -0.01206 0.00362 -0.00052 0.39263 41 A25 0.10468 0.11395 0.00053 0.43605 42 A26 0.00791 0.01607 0.06586 0.81785 43 A27 0.03639 -0.02455 0.000001000.00000 44 A28 -0.01145 -0.03409 0.000001000.00000 45 A29 -0.02840 -0.01672 0.000001000.00000 46 A30 -0.01882 0.00893 0.000001000.00000 47 D1 0.06848 0.06618 0.000001000.00000 48 D2 0.06308 0.06741 0.000001000.00000 49 D3 0.17361 0.09708 0.000001000.00000 50 D4 0.16820 0.09831 0.000001000.00000 51 D5 0.00139 -0.00963 0.000001000.00000 52 D6 -0.00402 -0.00840 0.000001000.00000 53 D7 0.00195 -0.00092 0.000001000.00000 54 D8 -0.00835 0.00865 0.000001000.00000 55 D9 0.00191 0.00119 0.000001000.00000 56 D10 -0.00174 0.00421 0.000001000.00000 57 D11 -0.01205 0.01379 0.000001000.00000 58 D12 -0.00179 0.00633 0.000001000.00000 59 D13 0.01043 -0.00601 0.000001000.00000 60 D14 0.00012 0.00356 0.000001000.00000 61 D15 0.01038 -0.00390 0.000001000.00000 62 D16 0.06395 0.05001 0.000001000.00000 63 D17 0.16958 0.10559 0.000001000.00000 64 D18 -0.00238 -0.00597 0.000001000.00000 65 D19 0.06268 0.04132 0.000001000.00000 66 D20 0.16830 0.09690 0.000001000.00000 67 D21 -0.00365 -0.01467 0.000001000.00000 68 D22 -0.00189 -0.01731 0.000001000.00000 69 D23 -0.01220 -0.01005 0.000001000.00000 70 D24 0.00033 -0.02343 0.000001000.00000 71 D25 -0.00161 0.00027 0.000001000.00000 72 D26 -0.01192 0.00753 0.000001000.00000 73 D27 0.00061 -0.00585 0.000001000.00000 74 D28 0.00940 -0.01108 0.000001000.00000 75 D29 -0.00091 -0.00382 0.000001000.00000 76 D30 0.01162 -0.01721 0.000001000.00000 77 D31 -0.06622 -0.07138 0.000001000.00000 78 D32 -0.06348 -0.05546 0.000001000.00000 79 D33 0.00073 -0.00075 0.000001000.00000 80 D34 0.00347 0.01517 0.000001000.00000 81 D35 -0.17147 -0.12245 0.000001000.00000 82 D36 -0.16873 -0.10653 0.000001000.00000 83 D37 -0.06760 -0.05162 0.000001000.00000 84 D38 -0.00064 0.02554 0.000001000.00000 85 D39 -0.17273 -0.09251 0.000001000.00000 86 D40 -0.06337 -0.07082 0.000001000.00000 87 D41 0.00359 0.00634 0.000001000.00000 88 D42 -0.16850 -0.11171 0.000001000.00000 RFO step: Lambda0=4.509987056D-05 Lambda=-1.81791332D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.05426292 RMS(Int)= 0.00214893 Iteration 2 RMS(Cart)= 0.00291777 RMS(Int)= 0.00080027 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00080025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63143 -0.01008 0.00000 -0.00386 -0.00344 2.62799 R2 4.10252 0.01534 0.00000 -0.16553 -0.16565 3.93687 R3 2.02918 -0.00072 0.00000 0.00010 0.00010 2.02927 R4 2.03043 -0.00041 0.00000 0.00056 0.00056 2.03100 R5 2.61835 -0.00628 0.00000 0.01287 0.01379 2.63215 R6 2.05241 -0.01089 0.00000 -0.00764 -0.00764 2.04476 R7 4.12195 0.01455 0.00000 -0.17942 -0.17931 3.94264 R8 2.03030 -0.00082 0.00000 -0.00100 -0.00100 2.02929 R9 2.03012 -0.00026 0.00000 0.00095 0.00095 2.03107 R10 2.63740 -0.01333 0.00000 -0.01656 -0.01745 2.61995 R11 2.02999 -0.00016 0.00000 0.00196 0.00196 2.03195 R12 2.03002 -0.00063 0.00000 -0.00016 -0.00016 2.02986 R13 2.61821 -0.00463 0.00000 0.00658 0.00614 2.62435 R14 2.04482 -0.00858 0.00000 0.00632 0.00632 2.05115 R15 2.03061 -0.00077 0.00000 0.00105 0.00105 2.03166 R16 2.02983 -0.00080 0.00000 -0.00163 -0.00163 2.02819 A1 1.71953 0.00464 0.00000 0.05384 0.05325 1.77278 A2 2.12733 -0.00337 0.00000 -0.01772 -0.01825 2.10908 A3 2.05033 0.00216 0.00000 -0.00270 -0.00429 2.04604 A4 1.71117 0.00678 0.00000 0.00943 0.00987 1.72104 A5 1.66015 -0.00903 0.00000 0.00620 0.00647 1.66662 A6 2.02278 -0.00001 0.00000 -0.00989 -0.01051 2.01227 A7 2.02669 0.01829 0.00000 -0.01123 -0.01351 2.01319 A8 2.10625 -0.01199 0.00000 -0.03323 -0.03381 2.07244 A9 2.04739 -0.00728 0.00000 0.00453 0.00319 2.05058 A10 1.66190 0.00936 0.00000 0.09851 0.09866 1.76056 A11 2.12137 -0.00093 0.00000 -0.00790 -0.00824 2.11314 A12 2.08032 -0.00172 0.00000 -0.01190 -0.01140 2.06892 A13 1.70274 0.00321 0.00000 -0.02055 -0.02075 1.68199 A14 1.70798 -0.00990 0.00000 -0.04507 -0.04493 1.66305 A15 2.00792 0.00133 0.00000 0.00455 0.00356 2.01148 A16 1.71464 0.00519 0.00000 0.03027 0.02786 1.74249 A17 1.70209 -0.01086 0.00000 -0.02633 -0.02538 1.67671 A18 1.68794 0.00736 0.00000 0.02597 0.02745 1.71539 A19 2.06324 0.00087 0.00000 -0.00421 -0.00364 2.05960 A20 2.13332 -0.00332 0.00000 -0.02352 -0.02415 2.10917 A21 1.99854 0.00142 0.00000 0.01366 0.01347 2.01200 A22 2.01131 0.01944 0.00000 0.02432 0.02405 2.03536 A23 2.10965 -0.01287 0.00000 -0.04268 -0.04319 2.06646 A24 2.05272 -0.00741 0.00000 -0.00302 -0.00340 2.04932 A25 1.66429 0.00947 0.00000 0.07022 0.06845 1.73274 A26 1.69451 -0.00957 0.00000 -0.00025 0.00034 1.69485 A27 1.69623 0.00383 0.00000 0.01587 0.01708 1.71330 A28 2.07031 -0.00164 0.00000 -0.02424 -0.02478 2.04554 A29 2.12326 -0.00037 0.00000 -0.00292 -0.00556 2.11770 A30 2.02276 0.00036 0.00000 -0.00685 -0.00787 2.01489 D1 1.36044 -0.01649 0.00000 -0.12463 -0.12381 1.23663 D2 -1.29685 -0.01271 0.00000 -0.03859 -0.03889 -1.33575 D3 -3.08909 -0.00613 0.00000 -0.08197 -0.08174 3.11235 D4 0.53680 -0.00234 0.00000 0.00407 0.00318 0.53997 D5 -0.39096 -0.00919 0.00000 -0.16105 -0.16011 -0.55106 D6 -3.04825 -0.00540 0.00000 -0.07502 -0.07519 -3.12344 D7 0.06047 -0.00277 0.00000 -0.02582 -0.02500 0.03547 D8 -2.02985 -0.00123 0.00000 -0.01479 -0.01427 -2.04412 D9 2.20537 -0.00041 0.00000 -0.01095 -0.00981 2.19557 D10 -2.10546 -0.00237 0.00000 -0.02452 -0.02457 -2.13003 D11 2.08740 -0.00084 0.00000 -0.01349 -0.01384 2.07356 D12 0.03944 -0.00002 0.00000 -0.00965 -0.00938 0.03006 D13 2.13398 -0.00168 0.00000 -0.01729 -0.01691 2.11707 D14 0.04366 -0.00015 0.00000 -0.00626 -0.00618 0.03748 D15 -2.00430 0.00067 0.00000 -0.00242 -0.00172 -2.00602 D16 -1.38212 0.01448 0.00000 0.10712 0.10756 -1.27456 D17 3.11757 0.00480 0.00000 0.06965 0.06999 -3.09563 D18 0.39856 0.00811 0.00000 0.11028 0.11052 0.50908 D19 1.29199 0.00916 0.00000 0.01343 0.01324 1.30523 D20 -0.49151 -0.00053 0.00000 -0.02404 -0.02433 -0.51584 D21 3.07267 0.00278 0.00000 0.01659 0.01620 3.08888 D22 0.04229 -0.00164 0.00000 0.00234 0.00175 0.04404 D23 2.13783 -0.00216 0.00000 -0.00130 -0.00205 2.13577 D24 -2.12247 -0.00131 0.00000 0.01290 0.01200 -2.11047 D25 2.18601 0.00005 0.00000 0.01159 0.01154 2.19755 D26 -2.00164 -0.00046 0.00000 0.00796 0.00773 -1.99391 D27 0.02124 0.00038 0.00000 0.02215 0.02179 0.04304 D28 -2.06026 -0.00002 0.00000 0.00192 0.00255 -2.05772 D29 0.03527 -0.00054 0.00000 -0.00172 -0.00126 0.03402 D30 2.05816 0.00030 0.00000 0.01248 0.01280 2.07096 D31 1.37121 -0.01690 0.00000 -0.10129 -0.10128 1.26994 D32 -1.27303 -0.01352 0.00000 -0.05649 -0.05625 -1.32927 D33 -0.42944 -0.00749 0.00000 -0.08710 -0.08683 -0.51627 D34 -3.07368 -0.00411 0.00000 -0.04230 -0.04180 -3.11548 D35 -3.10814 -0.00537 0.00000 -0.05599 -0.05687 3.11817 D36 0.53080 -0.00199 0.00000 -0.01119 -0.01184 0.51896 D37 -1.39725 0.01522 0.00000 0.08639 0.08833 -1.30892 D38 0.36711 0.00925 0.00000 0.12153 0.12164 0.48875 D39 3.10825 0.00457 0.00000 0.02246 0.02395 3.13220 D40 1.26395 0.00998 0.00000 0.03092 0.03178 1.29573 D41 3.02831 0.00402 0.00000 0.06606 0.06509 3.09340 D42 -0.51374 -0.00066 0.00000 -0.03302 -0.03260 -0.54633 Item Value Threshold Converged? Maximum Force 0.019436 0.000450 NO RMS Force 0.007484 0.000300 NO Maximum Displacement 0.170610 0.001800 NO RMS Displacement 0.053965 0.001200 NO Predicted change in Energy=-1.078326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140891 2.992179 1.646377 2 6 0 -0.227481 1.678689 1.916590 3 6 0 -0.026067 0.776525 0.874658 4 6 0 -1.557819 1.331954 -0.428459 5 6 0 -2.088154 2.404043 0.272630 6 6 0 -1.333132 3.569453 0.292070 7 1 0 -0.001214 3.765389 2.377880 8 1 0 -1.064415 1.498656 2.578364 9 1 0 -2.711725 2.198030 1.136837 10 1 0 -0.682364 3.747427 -0.544997 11 1 0 -1.675641 4.447915 0.804817 12 1 0 0.964461 3.143242 0.972571 13 1 0 -0.317079 -0.252856 0.968753 14 1 0 0.770160 0.966021 0.178024 15 1 0 -0.921105 1.543467 -1.268724 16 1 0 -2.074553 0.391167 -0.469850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390673 0.000000 3 C 2.352137 1.392871 0.000000 4 C 3.153871 2.718322 2.086355 0.000000 5 C 2.683603 2.586667 2.695080 1.386418 0.000000 6 C 2.083300 2.726998 3.138196 2.361366 1.388746 7 H 1.073845 2.149023 3.345684 4.027426 3.262002 8 H 2.133536 1.082042 2.121852 3.051593 2.680331 9 H 3.004617 2.655032 3.049946 2.128788 1.085420 10 H 2.459729 3.247461 3.357440 2.571869 2.109369 11 H 2.475314 3.316899 4.025553 3.353217 2.151930 12 H 1.074756 2.111117 2.567505 3.406691 3.217887 13 H 3.346515 2.153436 1.073856 2.450154 3.268089 14 H 2.580185 2.127391 1.074794 2.433354 3.201065 15 H 3.424093 3.262763 2.446095 1.075262 2.116215 16 H 4.018939 3.280927 2.480422 1.074154 2.145491 6 7 8 9 10 6 C 0.000000 7 H 2.482539 0.000000 8 H 3.096377 2.511706 0.000000 9 H 2.120130 3.368037 2.297989 0.000000 10 H 1.075107 3.001249 3.867598 3.057368 0.000000 11 H 1.073274 2.396680 3.495310 2.499137 1.816392 12 H 2.433860 1.815072 3.065872 3.799310 2.319502 13 H 4.012519 4.269859 2.493423 3.430659 4.292684 14 H 3.348836 3.642917 3.067735 3.815847 3.220063 15 H 2.590456 4.368164 3.850018 3.069446 2.331998 16 H 3.351377 4.877875 3.396839 2.500437 3.634325 11 12 13 14 15 11 H 0.000000 12 H 2.949653 0.000000 13 H 4.895897 3.629854 0.000000 14 H 4.300976 2.325801 1.814662 0.000000 15 H 3.647563 3.337371 2.932222 2.299326 0.000000 16 H 4.270961 4.346275 2.360732 2.973649 1.815610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087883 1.134106 0.191116 2 6 0 -1.307804 -0.063159 -0.481313 3 6 0 -0.983448 -1.215374 0.230925 4 6 0 1.100767 -1.136700 0.178664 5 6 0 1.275742 0.063311 -0.493284 6 6 0 0.993387 1.221887 0.218470 7 1 0 -1.282273 2.076738 -0.285121 8 1 0 -1.180470 -0.087584 -1.555560 9 1 0 1.111148 0.083089 -1.565969 10 1 0 1.114091 1.184478 1.286124 11 1 0 1.110878 2.192097 -0.225158 12 1 0 -1.204538 1.126685 1.259497 13 1 0 -1.077218 -2.187623 -0.215288 14 1 0 -1.056487 -1.193991 1.303022 15 1 0 1.241547 -1.143666 1.244648 16 1 0 1.278757 -2.074645 -0.313662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5975461 4.0278498 2.5719862 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6413525806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989132 0.000292 -0.003106 -0.146996 Ang= 16.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724799. 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) = -231.586444878 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004418115 -0.001351749 0.010891161 2 6 0.015884130 -0.000798338 -0.018441719 3 6 -0.007792711 -0.004365085 0.012622259 4 6 -0.010466310 -0.001055992 0.005807625 5 6 0.007187934 0.005741174 -0.014915904 6 6 -0.008094216 -0.002173721 0.006582258 7 1 0.000327194 -0.000433102 0.000516706 8 1 0.013217283 -0.001808586 0.005845612 9 1 -0.005886521 0.003809903 -0.014089175 10 1 -0.001037664 0.002895333 -0.000113276 11 1 -0.001103257 -0.000392144 0.000090748 12 1 0.001145001 0.001708777 0.001898545 13 1 0.001974709 -0.000180041 0.002128009 14 1 0.001685344 -0.001564183 0.002227116 15 1 -0.002031339 -0.000862255 -0.001062398 16 1 -0.000591461 0.000830012 0.000012432 ------------------------------------------------------------------- Cartesian Forces: Max 0.018441719 RMS 0.006522359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016228873 RMS 0.005335497 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 --- -0.18485 0.00785 0.00983 0.01306 0.01512 Eigenvalues --- 0.01905 0.02043 0.02299 0.02440 0.02614 Eigenvalues --- 0.02703 0.02723 0.03596 0.04253 0.05467 Eigenvalues --- 0.05569 0.05941 0.06155 0.06639 0.06874 Eigenvalues --- 0.07081 0.07935 0.08768 0.10297 0.11901 Eigenvalues --- 0.13962 0.14871 0.27791 0.32280 0.32780 Eigenvalues --- 0.34919 0.35064 0.35253 0.35472 0.35683 Eigenvalues --- 0.35871 0.35886 0.36023 0.37302 0.39229 Eigenvalues --- 0.43473 0.796611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59735 -0.53088 -0.24177 -0.23730 0.21639 R1 D35 A25 D42 D17 1 0.20081 -0.12220 0.11722 -0.11217 0.10919 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05394 0.20081 0.00466 -0.18485 2 R2 -0.57608 -0.53088 0.00270 0.00785 3 R3 0.00464 -0.00325 -0.00027 0.00983 4 R4 0.00351 -0.00360 -0.00206 0.01306 5 R5 -0.05361 -0.23730 0.00963 0.01512 6 R6 0.00005 -0.00294 0.00288 0.01905 7 R7 0.58034 0.59735 -0.00245 0.02043 8 R8 -0.00443 0.00118 0.00064 0.02299 9 R9 -0.00330 0.00480 -0.00144 0.02440 10 R10 -0.05285 -0.24177 -0.00071 0.02614 11 R11 -0.00331 0.00399 -0.00015 0.02703 12 R12 -0.00443 0.00139 0.00115 0.02723 13 R13 0.05321 0.21639 0.00254 0.03596 14 R14 0.00003 0.00373 -0.00651 0.04253 15 R15 0.00351 -0.00419 -0.00042 0.05467 16 R16 0.00464 -0.00376 -0.00051 0.05569 17 A1 0.10764 0.07809 0.00041 0.05941 18 A2 -0.03913 -0.02526 0.00057 0.06155 19 A3 -0.01727 -0.02997 0.00167 0.06639 20 A4 0.03719 -0.00737 0.00065 0.06874 21 A5 0.00747 0.03369 0.00060 0.07081 22 A6 -0.02187 0.00251 0.00017 0.07935 23 A7 -0.00163 0.01075 -0.00071 0.08768 24 A8 -0.00900 -0.02101 -0.00009 0.10297 25 A9 0.01135 0.00446 -0.00238 0.11901 26 A10 -0.10957 -0.08636 0.00112 0.13962 27 A11 0.03487 0.03880 -0.00014 0.14871 28 A12 0.01416 0.01486 -0.00231 0.27791 29 A13 -0.03659 -0.00728 -0.00014 0.32280 30 A14 -0.00356 -0.00532 0.00565 0.32780 31 A15 0.01936 -0.00887 -0.00013 0.34919 32 A16 -0.10886 -0.09217 -0.00038 0.35064 33 A17 -0.00560 -0.01951 -0.00025 0.35253 34 A18 -0.03648 0.00246 -0.00024 0.35472 35 A19 0.01670 0.03268 0.00077 0.35683 36 A20 0.03548 0.02802 -0.00074 0.35871 37 A21 0.02102 -0.00808 -0.00067 0.35886 38 A22 0.00279 -0.00102 -0.00146 0.36023 39 A23 0.00975 -0.01350 0.00402 0.37302 40 A24 -0.01161 0.00439 0.00143 0.39229 41 A25 0.10667 0.11722 0.00622 0.43473 42 A26 0.00771 0.01728 0.04692 0.79661 43 A27 0.03717 -0.02001 0.000001000.00000 44 A28 -0.01631 -0.04020 0.000001000.00000 45 A29 -0.03625 -0.02142 0.000001000.00000 46 A30 -0.02174 0.00550 0.000001000.00000 47 D1 0.06636 0.05293 0.000001000.00000 48 D2 0.06128 0.06124 0.000001000.00000 49 D3 0.17076 0.08759 0.000001000.00000 50 D4 0.16568 0.09590 0.000001000.00000 51 D5 0.00162 -0.02148 0.000001000.00000 52 D6 -0.00346 -0.01316 0.000001000.00000 53 D7 0.00162 -0.00328 0.000001000.00000 54 D8 -0.00835 0.00667 0.000001000.00000 55 D9 0.00443 0.00138 0.000001000.00000 56 D10 -0.00410 0.00124 0.000001000.00000 57 D11 -0.01406 0.01119 0.000001000.00000 58 D12 -0.00129 0.00590 0.000001000.00000 59 D13 0.00993 -0.00732 0.000001000.00000 60 D14 -0.00003 0.00263 0.000001000.00000 61 D15 0.01274 -0.00266 0.000001000.00000 62 D16 0.06252 0.05602 0.000001000.00000 63 D17 0.16838 0.10919 0.000001000.00000 64 D18 -0.00275 0.00277 0.000001000.00000 65 D19 0.06069 0.03912 0.000001000.00000 66 D20 0.16656 0.09229 0.000001000.00000 67 D21 -0.00458 -0.01413 0.000001000.00000 68 D22 -0.00208 -0.01656 0.000001000.00000 69 D23 -0.01037 -0.00817 0.000001000.00000 70 D24 0.00303 -0.02024 0.000001000.00000 71 D25 -0.00506 -0.00047 0.000001000.00000 72 D26 -0.01335 0.00792 0.000001000.00000 73 D27 0.00005 -0.00415 0.000001000.00000 74 D28 0.00827 -0.01156 0.000001000.00000 75 D29 -0.00001 -0.00317 0.000001000.00000 76 D30 0.01339 -0.01524 0.000001000.00000 77 D31 -0.06356 -0.07323 0.000001000.00000 78 D32 -0.06163 -0.05571 0.000001000.00000 79 D33 0.00148 -0.00633 0.000001000.00000 80 D34 0.00341 0.01119 0.000001000.00000 81 D35 -0.16848 -0.12220 0.000001000.00000 82 D36 -0.16654 -0.10468 0.000001000.00000 83 D37 -0.06603 -0.04141 0.000001000.00000 84 D38 -0.00146 0.03339 0.000001000.00000 85 D39 -0.17131 -0.08917 0.000001000.00000 86 D40 -0.06122 -0.06441 0.000001000.00000 87 D41 0.00335 0.01038 0.000001000.00000 88 D42 -0.16650 -0.11217 0.000001000.00000 RFO step: Lambda0=1.172075603D-04 Lambda=-9.14333028D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04635299 RMS(Int)= 0.00179858 Iteration 2 RMS(Cart)= 0.00230235 RMS(Int)= 0.00085098 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00085098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62799 -0.00120 0.00000 0.01016 0.01000 2.63799 R2 3.93687 0.01330 0.00000 -0.10940 -0.10930 3.82756 R3 2.02927 0.00000 0.00000 0.00064 0.00064 2.02991 R4 2.03100 -0.00007 0.00000 0.00198 0.00198 2.03297 R5 2.63215 -0.00717 0.00000 -0.00741 -0.00808 2.62406 R6 2.04476 -0.00635 0.00000 0.00653 0.00653 2.05129 R7 3.94264 0.01623 0.00000 -0.14459 -0.14466 3.79798 R8 2.02929 -0.00018 0.00000 0.00075 0.00075 2.03004 R9 2.03107 -0.00047 0.00000 0.00169 0.00169 2.03275 R10 2.61995 -0.00289 0.00000 0.02780 0.02843 2.64839 R11 2.03195 -0.00054 0.00000 -0.00164 -0.00164 2.03032 R12 2.02986 -0.00044 0.00000 -0.00033 -0.00033 2.02953 R13 2.62435 -0.00259 0.00000 -0.00117 -0.00100 2.62335 R14 2.05115 -0.00856 0.00000 -0.00669 -0.00669 2.04446 R15 2.03166 -0.00006 0.00000 0.00035 0.00035 2.03200 R16 2.02819 0.00007 0.00000 0.00239 0.00239 2.03059 A1 1.77278 0.00232 0.00000 0.04023 0.03838 1.81116 A2 2.10908 -0.00147 0.00000 -0.01225 -0.01369 2.09539 A3 2.04604 0.00094 0.00000 -0.00963 -0.01030 2.03573 A4 1.72104 0.00497 0.00000 0.01328 0.01474 1.73578 A5 1.66662 -0.00556 0.00000 0.02737 0.02742 1.69404 A6 2.01227 -0.00050 0.00000 -0.01921 -0.02032 1.99195 A7 2.01319 0.01489 0.00000 0.03728 0.03727 2.05046 A8 2.07244 -0.00801 0.00000 -0.02518 -0.02517 2.04727 A9 2.05058 -0.00606 0.00000 -0.01500 -0.01523 2.03535 A10 1.76056 0.00265 0.00000 0.02136 0.01891 1.77947 A11 2.11314 -0.00107 0.00000 -0.01239 -0.01400 2.09913 A12 2.06892 -0.00086 0.00000 -0.02741 -0.02836 2.04056 A13 1.68199 0.00656 0.00000 0.04216 0.04353 1.72552 A14 1.66305 -0.00514 0.00000 0.03751 0.03855 1.70160 A15 2.01148 0.00002 0.00000 -0.00482 -0.00749 2.00399 A16 1.74249 0.00346 0.00000 0.07959 0.07863 1.82112 A17 1.67671 -0.00617 0.00000 -0.00354 -0.00369 1.67302 A18 1.71539 0.00510 0.00000 -0.00943 -0.00830 1.70708 A19 2.05960 0.00068 0.00000 -0.00386 -0.00523 2.05436 A20 2.10917 -0.00192 0.00000 -0.02211 -0.02265 2.08652 A21 2.01200 -0.00004 0.00000 -0.00677 -0.00743 2.00458 A22 2.03536 0.01312 0.00000 0.00388 0.00164 2.03701 A23 2.06646 -0.00765 0.00000 -0.01426 -0.01375 2.05271 A24 2.04932 -0.00538 0.00000 -0.01521 -0.01503 2.03429 A25 1.73274 0.00441 0.00000 0.04723 0.04582 1.77856 A26 1.69485 -0.00705 0.00000 0.01200 0.01220 1.70705 A27 1.71330 0.00495 0.00000 0.01472 0.01558 1.72888 A28 2.04554 0.00117 0.00000 0.00818 0.00646 2.05200 A29 2.11770 -0.00223 0.00000 -0.02595 -0.02624 2.09146 A30 2.01489 -0.00025 0.00000 -0.01820 -0.01898 1.99591 D1 1.23663 -0.00918 0.00000 -0.07509 -0.07635 1.16028 D2 -1.33575 -0.00884 0.00000 -0.06576 -0.06619 -1.40194 D3 3.11235 -0.00204 0.00000 -0.03587 -0.03733 3.07502 D4 0.53997 -0.00171 0.00000 -0.02654 -0.02717 0.51280 D5 -0.55106 -0.00430 0.00000 -0.12702 -0.12719 -0.67825 D6 -3.12344 -0.00397 0.00000 -0.11770 -0.11702 3.04272 D7 0.03547 0.00037 0.00000 0.02792 0.02665 0.06212 D8 -2.04412 -0.00007 0.00000 0.00529 0.00451 -2.03962 D9 2.19557 0.00071 0.00000 0.01825 0.01782 2.21339 D10 -2.13003 -0.00055 0.00000 0.02346 0.02263 -2.10740 D11 2.07356 -0.00098 0.00000 0.00083 0.00048 2.07405 D12 0.03006 -0.00020 0.00000 0.01378 0.01380 0.04387 D13 2.11707 0.00027 0.00000 0.03481 0.03429 2.15136 D14 0.03748 -0.00017 0.00000 0.01218 0.01214 0.04962 D15 -2.00602 0.00062 0.00000 0.02514 0.02546 -1.98056 D16 -1.27456 0.01042 0.00000 0.07249 0.07328 -1.20128 D17 -3.09563 0.00103 0.00000 0.01111 0.01258 -3.08305 D18 0.50908 0.00566 0.00000 0.12095 0.12038 0.62946 D19 1.30523 0.00931 0.00000 0.05954 0.05966 1.36489 D20 -0.51584 -0.00008 0.00000 -0.00185 -0.00105 -0.51689 D21 3.08888 0.00456 0.00000 0.10800 0.10675 -3.08756 D22 0.04404 -0.00121 0.00000 0.00420 0.00456 0.04860 D23 2.13577 -0.00134 0.00000 0.01694 0.01723 2.15300 D24 -2.11047 -0.00173 0.00000 0.00739 0.00727 -2.10319 D25 2.19755 0.00035 0.00000 0.00954 0.00965 2.20719 D26 -1.99391 0.00022 0.00000 0.02227 0.02232 -1.97159 D27 0.04304 -0.00017 0.00000 0.01273 0.01236 0.05540 D28 -2.05772 0.00053 0.00000 0.01766 0.01819 -2.03952 D29 0.03402 0.00040 0.00000 0.03040 0.03086 0.06488 D30 2.07096 0.00001 0.00000 0.02085 0.02091 2.09187 D31 1.26994 -0.01044 0.00000 -0.10273 -0.10310 1.16684 D32 -1.32927 -0.00903 0.00000 -0.05010 -0.05024 -1.37951 D33 -0.51627 -0.00544 0.00000 -0.14381 -0.14372 -0.65999 D34 -3.11548 -0.00403 0.00000 -0.09118 -0.09086 3.07685 D35 3.11817 -0.00259 0.00000 -0.06859 -0.06938 3.04879 D36 0.51896 -0.00118 0.00000 -0.01597 -0.01653 0.50243 D37 -1.30892 0.01131 0.00000 0.10765 0.10716 -1.20176 D38 0.48875 0.00596 0.00000 0.15061 0.15023 0.63898 D39 3.13220 0.00304 0.00000 0.06651 0.06707 -3.08391 D40 1.29573 0.00912 0.00000 0.05577 0.05519 1.35093 D41 3.09340 0.00377 0.00000 0.09873 0.09827 -3.09152 D42 -0.54633 0.00085 0.00000 0.01463 0.01511 -0.53123 Item Value Threshold Converged? Maximum Force 0.016229 0.000450 NO RMS Force 0.005335 0.000300 NO Maximum Displacement 0.156390 0.001800 NO RMS Displacement 0.046396 0.001200 NO Predicted change in Energy=-5.645746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114062 3.003859 1.625613 2 6 0 -0.188905 1.666039 1.884774 3 6 0 -0.048206 0.762996 0.839352 4 6 0 -1.535536 1.317928 -0.393211 5 6 0 -2.104541 2.436356 0.230853 6 6 0 -1.315460 3.575781 0.309613 7 1 0 -0.038577 3.747119 2.385966 8 1 0 -0.981657 1.464297 2.598321 9 1 0 -2.782716 2.259740 1.055080 10 1 0 -0.669731 3.792472 -0.522451 11 1 0 -1.681506 4.444935 0.824604 12 1 0 0.961602 3.192175 0.990348 13 1 0 -0.320267 -0.267523 0.973619 14 1 0 0.767762 0.929572 0.158505 15 1 0 -0.910085 1.488270 -1.250020 16 1 0 -2.071475 0.387282 -0.403424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395965 0.000000 3 C 2.380337 1.388593 0.000000 4 C 3.104704 2.669047 2.009804 0.000000 5 C 2.681346 2.645468 2.720095 1.401465 0.000000 6 C 2.025459 2.719811 3.130226 2.374931 1.388215 7 H 1.074184 2.145853 3.361115 3.983175 3.260494 8 H 2.125327 1.085497 2.111191 3.045893 2.794757 9 H 3.044756 2.787243 3.124792 2.130731 1.081879 10 H 2.418764 3.247714 3.379131 2.624822 2.113101 11 H 2.437699 3.327774 4.027972 3.358952 2.136795 12 H 1.075802 2.110155 2.635037 3.415074 3.247973 13 H 3.363879 2.141523 1.074251 2.420486 3.323597 14 H 2.623432 2.106562 1.075688 2.400081 3.244342 15 H 3.408101 3.221589 2.373675 1.074396 2.125695 16 H 3.967372 3.227249 2.404012 1.073981 2.145251 6 7 8 9 10 6 C 0.000000 7 H 2.443569 0.000000 8 H 3.131768 2.479066 0.000000 9 H 2.107255 3.393207 2.501626 0.000000 10 H 1.075291 2.976458 3.906009 3.050011 0.000000 11 H 1.074540 2.371501 3.538370 2.457816 1.806641 12 H 2.407398 1.804459 3.057351 3.859215 2.304379 13 H 4.025207 4.265140 2.465014 3.529497 4.340957 14 H 3.371211 3.681078 3.049443 3.896034 3.275100 15 H 2.637136 4.368332 3.849081 3.068452 2.428266 16 H 3.353581 4.816832 3.370183 2.477740 3.684341 11 12 13 14 15 11 H 0.000000 12 H 2.929659 0.000000 13 H 4.907386 3.689576 0.000000 14 H 4.335940 2.418451 1.811423 0.000000 15 H 3.693376 3.380200 2.894004 2.260808 0.000000 16 H 4.257309 4.359997 2.322013 2.944674 1.810449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398965 1.503474 0.168873 2 6 0 -1.200545 0.547506 -0.457474 3 6 0 -1.425108 -0.643718 0.219834 4 6 0 0.393290 -1.498442 0.173081 5 6 0 1.206750 -0.549502 -0.460876 6 6 0 1.431053 0.637156 0.223721 7 1 0 -0.147894 2.413917 -0.342917 8 1 0 -1.152401 0.489632 -1.540357 9 1 0 1.152445 -0.482901 -1.539336 10 1 0 1.535075 0.583070 1.292601 11 1 0 2.003097 1.420804 -0.238121 12 1 0 -0.523775 1.616298 1.231438 13 1 0 -1.990257 -1.431483 -0.242818 14 1 0 -1.524843 -0.584480 1.289249 15 1 0 0.490234 -1.608217 1.237449 16 1 0 0.119465 -2.395485 -0.350149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5785134 4.0958526 2.5684847 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9254276302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970473 0.001230 0.004812 0.241157 Ang= 27.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724775. 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) = -231.592000512 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005689813 -0.008782160 0.012478377 2 6 0.002020492 0.008106983 -0.004095624 3 6 0.002325788 -0.002204322 0.008972475 4 6 -0.015695346 0.004150197 0.003355220 5 6 0.013714200 -0.005867673 -0.009085964 6 6 -0.012389218 0.002970881 -0.000618907 7 1 -0.000044152 -0.001046024 0.001289150 8 1 0.011446801 -0.000679814 0.002102839 9 1 -0.004911742 0.001838526 -0.009919284 10 1 0.001427925 0.000529110 0.000807086 11 1 -0.000611154 0.000084615 -0.000311643 12 1 -0.000824398 0.002047463 -0.001255183 13 1 0.001438071 -0.000054305 0.001523782 14 1 -0.000298272 -0.001880524 -0.001145145 15 1 -0.000842902 -0.000249145 -0.001412354 16 1 -0.002445907 0.001036194 -0.002684823 ------------------------------------------------------------------- Cartesian Forces: Max 0.015695346 RMS 0.005563984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015639842 RMS 0.004113506 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18417 0.00836 0.00970 0.01214 0.01570 Eigenvalues --- 0.01903 0.02105 0.02337 0.02431 0.02605 Eigenvalues --- 0.02697 0.02796 0.03760 0.04056 0.05437 Eigenvalues --- 0.05531 0.05903 0.06141 0.06620 0.06808 Eigenvalues --- 0.07030 0.07908 0.08829 0.10228 0.12077 Eigenvalues --- 0.13832 0.14424 0.27631 0.32282 0.32634 Eigenvalues --- 0.34917 0.35062 0.35250 0.35465 0.35687 Eigenvalues --- 0.35875 0.35885 0.36021 0.37393 0.39263 Eigenvalues --- 0.43269 0.772681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59369 -0.54266 -0.24002 -0.23678 0.21551 R1 D35 A25 D42 D17 1 0.20187 -0.12310 0.11550 -0.10874 0.10635 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05379 0.20187 0.00234 -0.18417 2 R2 -0.58187 -0.54266 0.00115 0.00836 3 R3 0.00449 -0.00323 0.00151 0.00970 4 R4 0.00337 -0.00350 -0.00333 0.01214 5 R5 -0.05201 -0.23678 -0.00501 0.01570 6 R6 -0.00001 -0.00215 0.00140 0.01903 7 R7 0.57990 0.59369 0.00218 0.02105 8 R8 -0.00458 0.00127 -0.00095 0.02337 9 R9 -0.00345 0.00491 -0.00022 0.02431 10 R10 -0.05376 -0.24002 -0.00012 0.02605 11 R11 -0.00345 0.00386 0.00048 0.02697 12 R12 -0.00458 0.00139 0.00051 0.02796 13 R13 0.05176 0.21551 -0.00058 0.03760 14 R14 -0.00002 0.00379 -0.00342 0.04056 15 R15 0.00337 -0.00420 0.00019 0.05437 16 R16 0.00449 -0.00363 0.00037 0.05531 17 A1 0.11029 0.07769 -0.00017 0.05903 18 A2 -0.04416 -0.02796 -0.00028 0.06141 19 A3 -0.02322 -0.03522 -0.00026 0.06620 20 A4 0.03871 -0.00374 -0.00061 0.06808 21 A5 0.00489 0.03522 0.00102 0.07030 22 A6 -0.02509 -0.00110 0.00097 0.07908 23 A7 -0.00173 0.01308 0.00293 0.08829 24 A8 -0.00792 -0.02116 0.00011 0.10228 25 A9 0.00948 0.00251 -0.00549 0.12077 26 A10 -0.10689 -0.08345 -0.00428 0.13832 27 A11 0.04186 0.04225 -0.00284 0.14424 28 A12 0.01967 0.01717 -0.00099 0.27631 29 A13 -0.04102 -0.01032 0.00246 0.32282 30 A14 -0.00499 -0.00247 0.00294 0.32634 31 A15 0.02427 -0.00581 0.00006 0.34917 32 A16 -0.10931 -0.08738 0.00015 0.35062 33 A17 -0.00440 -0.01823 0.00028 0.35250 34 A18 -0.03961 -0.00337 0.00050 0.35465 35 A19 0.02155 0.03601 -0.00119 0.35687 36 A20 0.04098 0.03022 0.00095 0.35875 37 A21 0.02314 -0.00624 -0.00014 0.35885 38 A22 0.00142 -0.00310 -0.00013 0.36021 39 A23 0.00771 -0.01520 -0.00535 0.37393 40 A24 -0.00964 0.00524 0.00174 0.39263 41 A25 0.10771 0.11550 0.00356 0.43269 42 A26 0.00381 0.01687 0.03596 0.77268 43 A27 0.04114 -0.01408 0.000001000.00000 44 A28 -0.02049 -0.04385 0.000001000.00000 45 A29 -0.04197 -0.02577 0.000001000.00000 46 A30 -0.02453 0.00209 0.000001000.00000 47 D1 0.06119 0.04675 0.000001000.00000 48 D2 0.05834 0.05562 0.000001000.00000 49 D3 0.16626 0.08359 0.000001000.00000 50 D4 0.16342 0.09246 0.000001000.00000 51 D5 -0.00029 -0.02684 0.000001000.00000 52 D6 -0.00313 -0.01797 0.000001000.00000 53 D7 0.00231 -0.00175 0.000001000.00000 54 D8 -0.00766 0.00661 0.000001000.00000 55 D9 0.00734 0.00356 0.000001000.00000 56 D10 -0.00595 0.00172 0.000001000.00000 57 D11 -0.01592 0.01007 0.000001000.00000 58 D12 -0.00092 0.00702 0.000001000.00000 59 D13 0.01039 -0.00497 0.000001000.00000 60 D14 0.00042 0.00338 0.000001000.00000 61 D15 0.01543 0.00033 0.000001000.00000 62 D16 0.06081 0.05416 0.000001000.00000 63 D17 0.16684 0.10635 0.000001000.00000 64 D18 -0.00026 0.00880 0.000001000.00000 65 D19 0.05790 0.03746 0.000001000.00000 66 D20 0.16393 0.08966 0.000001000.00000 67 D21 -0.00317 -0.00790 0.000001000.00000 68 D22 -0.00200 -0.01541 0.000001000.00000 69 D23 -0.01011 -0.00712 0.000001000.00000 70 D24 0.00553 -0.01783 0.000001000.00000 71 D25 -0.00688 -0.00116 0.000001000.00000 72 D26 -0.01499 0.00713 0.000001000.00000 73 D27 0.00066 -0.00358 0.000001000.00000 74 D28 0.00784 -0.01010 0.000001000.00000 75 D29 -0.00027 -0.00181 0.000001000.00000 76 D30 0.01537 -0.01252 0.000001000.00000 77 D31 -0.06355 -0.07334 0.000001000.00000 78 D32 -0.05937 -0.05331 0.000001000.00000 79 D33 -0.00028 -0.01267 0.000001000.00000 80 D34 0.00390 0.00736 0.000001000.00000 81 D35 -0.16805 -0.12310 0.000001000.00000 82 D36 -0.16387 -0.10307 0.000001000.00000 83 D37 -0.06000 -0.03218 0.000001000.00000 84 D38 0.00172 0.04120 0.000001000.00000 85 D39 -0.16543 -0.08192 0.000001000.00000 86 D40 -0.05821 -0.05900 0.000001000.00000 87 D41 0.00351 0.01438 0.000001000.00000 88 D42 -0.16364 -0.10874 0.000001000.00000 RFO step: Lambda0=2.964562152D-05 Lambda=-5.06194652D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04892130 RMS(Int)= 0.00168012 Iteration 2 RMS(Cart)= 0.00178433 RMS(Int)= 0.00080698 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00080698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63799 -0.00640 0.00000 -0.00921 -0.00905 2.62894 R2 3.82756 0.01395 0.00000 -0.06804 -0.06805 3.75951 R3 2.02991 0.00020 0.00000 0.00339 0.00339 2.03331 R4 2.03297 0.00045 0.00000 -0.00023 -0.00023 2.03274 R5 2.62406 0.00086 0.00000 0.03180 0.03269 2.65675 R6 2.05129 -0.00685 0.00000 0.00077 0.00077 2.05206 R7 3.79798 0.01564 0.00000 -0.06455 -0.06459 3.73339 R8 2.03004 -0.00012 0.00000 0.00168 0.00168 2.03172 R9 2.03275 0.00021 0.00000 0.00094 0.00094 2.03369 R10 2.64839 -0.00914 0.00000 -0.02139 -0.02228 2.62611 R11 2.03032 0.00060 0.00000 0.00543 0.00543 2.03575 R12 2.02953 0.00035 0.00000 0.00417 0.00417 2.03370 R13 2.62335 0.00014 0.00000 0.01091 0.01081 2.63415 R14 2.04446 -0.00478 0.00000 0.00369 0.00369 2.04814 R15 2.03200 0.00034 0.00000 0.00302 0.00302 2.03502 R16 2.03059 0.00013 0.00000 0.00070 0.00070 2.03128 A1 1.81116 0.00023 0.00000 0.03732 0.03747 1.84862 A2 2.09539 -0.00276 0.00000 -0.02751 -0.02759 2.06780 A3 2.03573 0.00295 0.00000 0.03373 0.03355 2.06928 A4 1.73578 0.00546 0.00000 0.02850 0.02834 1.76412 A5 1.69404 -0.00631 0.00000 -0.05638 -0.05610 1.63794 A6 1.99195 0.00006 0.00000 -0.01391 -0.01354 1.97841 A7 2.05046 0.00596 0.00000 -0.03619 -0.03698 2.01348 A8 2.04727 -0.00287 0.00000 0.01705 0.01712 2.06439 A9 2.03535 -0.00247 0.00000 0.00665 0.00720 2.04255 A10 1.77947 0.00401 0.00000 0.08520 0.08574 1.86521 A11 2.09913 -0.00138 0.00000 -0.02396 -0.02639 2.07274 A12 2.04056 0.00041 0.00000 0.00008 -0.00030 2.04026 A13 1.72552 0.00314 0.00000 0.01838 0.01831 1.74383 A14 1.70160 -0.00526 0.00000 -0.03318 -0.03347 1.66814 A15 2.00399 -0.00025 0.00000 -0.01706 -0.01745 1.98654 A16 1.82112 -0.00053 0.00000 -0.01125 -0.01240 1.80872 A17 1.67302 -0.00407 0.00000 0.05277 0.05333 1.72635 A18 1.70708 0.00737 0.00000 0.06560 0.06588 1.77296 A19 2.05436 0.00087 0.00000 -0.01890 -0.01940 2.03496 A20 2.08652 -0.00188 0.00000 -0.02338 -0.02423 2.06229 A21 2.00458 -0.00053 0.00000 -0.01480 -0.01883 1.98575 A22 2.03701 0.00800 0.00000 0.01365 0.01421 2.05121 A23 2.05271 -0.00422 0.00000 -0.00376 -0.00449 2.04821 A24 2.03429 -0.00269 0.00000 -0.00358 -0.00363 2.03066 A25 1.77856 0.00375 0.00000 0.03923 0.03899 1.81755 A26 1.70705 -0.00555 0.00000 0.00237 0.00174 1.70879 A27 1.72888 0.00227 0.00000 -0.00562 -0.00489 1.72399 A28 2.05200 -0.00045 0.00000 -0.00625 -0.00590 2.04610 A29 2.09146 -0.00018 0.00000 -0.00404 -0.00497 2.08649 A30 1.99591 0.00020 0.00000 -0.01066 -0.01082 1.98509 D1 1.16028 -0.00755 0.00000 -0.10520 -0.10409 1.05619 D2 -1.40194 -0.00781 0.00000 -0.08575 -0.08491 -1.48685 D3 3.07502 -0.00187 0.00000 -0.05633 -0.05610 3.01892 D4 0.51280 -0.00213 0.00000 -0.03687 -0.03692 0.47588 D5 -0.67825 -0.00136 0.00000 -0.07351 -0.07325 -0.75150 D6 3.04272 -0.00161 0.00000 -0.05405 -0.05407 2.98865 D7 0.06212 -0.00231 0.00000 -0.00513 -0.00330 0.05882 D8 -2.03962 -0.00109 0.00000 -0.01037 -0.00919 -2.04881 D9 2.21339 -0.00046 0.00000 0.00143 0.00274 2.21613 D10 -2.10740 -0.00162 0.00000 -0.00050 -0.00023 -2.10763 D11 2.07405 -0.00040 0.00000 -0.00574 -0.00612 2.06792 D12 0.04387 0.00023 0.00000 0.00606 0.00581 0.04968 D13 2.15136 -0.00133 0.00000 0.02153 0.02213 2.17349 D14 0.04962 -0.00010 0.00000 0.01629 0.01624 0.06586 D15 -1.98056 0.00052 0.00000 0.02809 0.02818 -1.95238 D16 -1.20128 0.00574 0.00000 0.06870 0.06805 -1.13323 D17 -3.08305 -0.00029 0.00000 -0.00208 -0.00176 -3.08481 D18 0.62946 0.00203 0.00000 0.07926 0.07911 0.70857 D19 1.36489 0.00583 0.00000 0.05296 0.05266 1.41755 D20 -0.51689 -0.00019 0.00000 -0.01783 -0.01714 -0.53403 D21 -3.08756 0.00213 0.00000 0.06352 0.06372 -3.02383 D22 0.04860 -0.00047 0.00000 0.02059 0.01942 0.06802 D23 2.15300 -0.00115 0.00000 0.01625 0.01440 2.16740 D24 -2.10319 -0.00117 0.00000 0.02370 0.02352 -2.07968 D25 2.20719 0.00049 0.00000 0.02944 0.03010 2.23729 D26 -1.97159 -0.00018 0.00000 0.02510 0.02508 -1.94651 D27 0.05540 -0.00021 0.00000 0.03255 0.03420 0.08960 D28 -2.03952 -0.00032 0.00000 0.00791 0.00782 -2.03170 D29 0.06488 -0.00100 0.00000 0.00357 0.00280 0.06768 D30 2.09187 -0.00103 0.00000 0.01102 0.01192 2.10379 D31 1.16684 -0.00770 0.00000 -0.06255 -0.06224 1.10460 D32 -1.37951 -0.00863 0.00000 -0.07192 -0.07136 -1.45087 D33 -0.65999 -0.00284 0.00000 -0.11136 -0.11058 -0.77057 D34 3.07685 -0.00377 0.00000 -0.12073 -0.11969 2.95715 D35 3.04879 0.00020 0.00000 0.00028 -0.00064 3.04815 D36 0.50243 -0.00074 0.00000 -0.00909 -0.00976 0.49268 D37 -1.20176 0.00549 0.00000 0.02475 0.02599 -1.17577 D38 0.63898 0.00100 0.00000 0.04883 0.04941 0.68839 D39 -3.08391 0.00028 0.00000 0.00697 0.00773 -3.07618 D40 1.35093 0.00584 0.00000 0.03387 0.03463 1.38556 D41 -3.09152 0.00135 0.00000 0.05795 0.05805 -3.03347 D42 -0.53123 0.00062 0.00000 0.01609 0.01637 -0.51485 Item Value Threshold Converged? Maximum Force 0.015640 0.000450 NO RMS Force 0.004114 0.000300 NO Maximum Displacement 0.191169 0.001800 NO RMS Displacement 0.048844 0.001200 NO Predicted change in Energy=-2.879795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103440 3.007818 1.639112 2 6 0 -0.150776 1.671415 1.930260 3 6 0 -0.078427 0.792250 0.835563 4 6 0 -1.532982 1.297178 -0.402345 5 6 0 -2.090721 2.423869 0.189850 6 6 0 -1.281432 3.551517 0.318349 7 1 0 -0.050152 3.739633 2.412796 8 1 0 -0.882289 1.442567 2.699483 9 1 0 -2.821252 2.264126 0.974385 10 1 0 -0.622133 3.780955 -0.501634 11 1 0 -1.659702 4.420444 0.825602 12 1 0 0.923904 3.244592 0.984999 13 1 0 -0.317089 -0.244870 0.988379 14 1 0 0.719236 0.955573 0.131837 15 1 0 -0.946639 1.459841 -1.291310 16 1 0 -2.118223 0.394392 -0.427784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391174 0.000000 3 C 2.363791 1.405890 0.000000 4 C 3.125974 2.737077 1.975626 0.000000 5 C 2.693640 2.712674 2.669916 1.389676 0.000000 6 C 1.989446 2.722393 3.054225 2.380068 1.393934 7 H 1.075980 2.126145 3.342983 4.011159 3.291906 8 H 2.132150 1.085904 2.131503 3.172677 2.953222 9 H 3.090107 2.897662 3.115892 2.118966 1.083830 10 H 2.388931 3.253682 3.319047 2.647386 2.115794 11 H 2.401246 3.324799 3.957818 3.358378 2.139222 12 H 1.075679 2.126814 2.653484 3.428328 3.223943 13 H 3.343693 2.141717 1.075142 2.406330 3.302361 14 H 2.619693 2.122186 1.076183 2.339771 3.170980 15 H 3.476532 3.325158 2.392292 1.077272 2.105257 16 H 4.004728 3.325960 2.432099 1.076187 2.121558 6 7 8 9 10 6 C 0.000000 7 H 2.436832 0.000000 8 H 3.205743 2.459910 0.000000 9 H 2.111588 3.453281 2.722224 0.000000 10 H 1.076888 2.970316 3.972769 3.052135 0.000000 11 H 1.074909 2.360793 3.603270 2.453781 1.801958 12 H 2.324248 1.797903 3.073936 3.871384 2.210881 13 H 3.973847 4.239869 2.468759 3.544869 4.303541 14 H 3.282740 3.680452 3.065102 3.867461 3.191135 15 H 2.660488 4.440895 3.991349 3.048675 2.473149 16 H 3.350280 4.851439 3.522216 2.440540 3.703046 11 12 13 14 15 11 H 0.000000 12 H 2.843072 0.000000 13 H 4.857393 3.703569 0.000000 14 H 4.259811 2.451404 1.802414 0.000000 15 H 3.708767 3.444684 2.915365 2.248282 0.000000 16 H 4.241499 4.401606 2.378710 2.946061 1.803737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363634 0.749456 0.171476 2 6 0 -1.285121 -0.501224 -0.432678 3 6 0 -0.475556 -1.440385 0.229974 4 6 0 1.376082 -0.755662 0.154564 5 6 0 1.241992 0.484505 -0.457977 6 6 0 0.496093 1.455083 0.208855 7 1 0 -1.874246 1.540002 -0.350102 8 1 0 -1.312748 -0.551424 -1.517069 9 1 0 1.196908 0.502888 -1.540713 10 1 0 0.610016 1.515845 1.277974 11 1 0 0.320550 2.405160 -0.262279 12 1 0 -1.480783 0.798154 1.239648 13 1 0 -0.333528 -2.407781 -0.217132 14 1 0 -0.535179 -1.462607 1.304275 15 1 0 1.595537 -0.751420 1.209237 16 1 0 1.874341 -1.539452 -0.389119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6134600 4.0785385 2.5605155 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9324936687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.918144 0.000476 -0.008879 -0.396148 Ang= 46.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724803. 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) = -231.593741355 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007302797 -0.000057580 0.018146026 2 6 -0.004034806 -0.000820633 -0.021279115 3 6 0.004824629 -0.007800632 0.014428252 4 6 -0.012519588 -0.002007695 -0.005131644 5 6 0.009522486 0.009595152 0.006540277 6 6 -0.019424522 0.004055042 -0.006649979 7 1 0.000437769 0.000434997 -0.000208220 8 1 0.010396723 0.000800218 -0.000512730 9 1 -0.001667082 0.002018048 -0.008523199 10 1 0.001241214 -0.000527179 0.001548545 11 1 -0.001692290 0.000047819 -0.000878090 12 1 0.000284293 -0.001997597 0.000231454 13 1 0.001105860 -0.000737528 0.000202795 14 1 0.000465345 -0.000609384 0.000548147 15 1 0.002990505 -0.002271151 0.002252475 16 1 0.000766667 -0.000121899 -0.000714993 ------------------------------------------------------------------- Cartesian Forces: Max 0.021279115 RMS 0.006799432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015244514 RMS 0.003791635 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18480 0.00085 0.00919 0.01165 0.01466 Eigenvalues --- 0.02053 0.02161 0.02366 0.02478 0.02596 Eigenvalues --- 0.02708 0.03106 0.03906 0.04461 0.05369 Eigenvalues --- 0.05556 0.05853 0.06129 0.06597 0.06794 Eigenvalues --- 0.07145 0.07899 0.08867 0.10163 0.12804 Eigenvalues --- 0.14136 0.14786 0.27483 0.32265 0.32534 Eigenvalues --- 0.34916 0.35060 0.35248 0.35463 0.35698 Eigenvalues --- 0.35882 0.35892 0.36021 0.37773 0.39369 Eigenvalues --- 0.43266 0.762521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60398 -0.53484 -0.23867 -0.23834 0.21598 R1 D35 A25 D42 D17 1 0.19896 -0.11823 0.11157 -0.10978 0.10363 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05285 0.19896 -0.00358 -0.18480 2 R2 -0.58523 -0.53484 -0.00568 0.00085 3 R3 0.00442 -0.00353 -0.00067 0.00919 4 R4 0.00329 -0.00336 -0.00199 0.01165 5 R5 -0.05392 -0.23867 0.00057 0.01466 6 R6 -0.00004 -0.00166 -0.00059 0.02053 7 R7 0.57892 0.60398 -0.00012 0.02161 8 R8 -0.00466 0.00094 -0.00005 0.02366 9 R9 -0.00352 0.00472 -0.00011 0.02478 10 R10 -0.05160 -0.23834 -0.00011 0.02596 11 R11 -0.00351 0.00347 0.00021 0.02708 12 R12 -0.00465 0.00103 -0.00118 0.03106 13 R13 0.05183 0.21598 -0.00236 0.03906 14 R14 -0.00005 0.00346 -0.00316 0.04461 15 R15 0.00330 -0.00429 -0.00013 0.05369 16 R16 0.00442 -0.00379 -0.00120 0.05556 17 A1 0.11040 0.06854 0.00008 0.05853 18 A2 -0.04832 -0.02718 0.00015 0.06129 19 A3 -0.02141 -0.03581 -0.00139 0.06597 20 A4 0.04132 -0.00191 -0.00008 0.06794 21 A5 0.00133 0.03777 -0.00280 0.07145 22 A6 -0.02444 0.00002 -0.00224 0.07899 23 A7 -0.00590 0.01085 -0.00059 0.08867 24 A8 -0.00487 -0.01879 0.00017 0.10163 25 A9 0.00914 0.00173 0.00458 0.12804 26 A10 -0.10918 -0.09195 -0.00300 0.14136 27 A11 0.05080 0.04928 0.01069 0.14786 28 A12 0.02230 0.01934 0.00104 0.27483 29 A13 -0.04186 -0.01563 0.00210 0.32265 30 A14 -0.00372 0.00061 0.00192 0.32534 31 A15 0.02592 -0.00106 -0.00003 0.34916 32 A16 -0.10582 -0.08307 -0.00007 0.35060 33 A17 -0.00674 -0.02487 -0.00019 0.35248 34 A18 -0.04272 -0.01390 -0.00061 0.35463 35 A19 0.02767 0.04172 0.00113 0.35698 36 A20 0.04604 0.03693 0.00018 0.35882 37 A21 0.02893 0.00108 0.00154 0.35892 38 A22 0.00467 -0.00307 -0.00046 0.36021 39 A23 0.00592 -0.01493 0.00820 0.37773 40 A24 -0.01119 0.00494 -0.00517 0.39369 41 A25 0.11039 0.11157 0.00868 0.43266 42 A26 0.00285 0.01654 0.02923 0.76252 43 A27 0.04047 -0.01468 0.000001000.00000 44 A28 -0.02361 -0.04627 0.000001000.00000 45 A29 -0.04467 -0.02543 0.000001000.00000 46 A30 -0.02563 0.00249 0.000001000.00000 47 D1 0.05770 0.05495 0.000001000.00000 48 D2 0.05722 0.06422 0.000001000.00000 49 D3 0.16168 0.08638 0.000001000.00000 50 D4 0.16119 0.09566 0.000001000.00000 51 D5 -0.00424 -0.01884 0.000001000.00000 52 D6 -0.00473 -0.00956 0.000001000.00000 53 D7 0.00411 -0.00211 0.000001000.00000 54 D8 -0.00592 0.00676 0.000001000.00000 55 D9 0.01075 0.00359 0.000001000.00000 56 D10 -0.00870 -0.00008 0.000001000.00000 57 D11 -0.01872 0.00879 0.000001000.00000 58 D12 -0.00205 0.00563 0.000001000.00000 59 D13 0.00942 -0.00909 0.000001000.00000 60 D14 -0.00061 -0.00022 0.000001000.00000 61 D15 0.01606 -0.00338 0.000001000.00000 62 D16 0.06203 0.04527 0.000001000.00000 63 D17 0.16502 0.10363 0.000001000.00000 64 D18 0.00100 -0.00135 0.000001000.00000 65 D19 0.05762 0.02877 0.000001000.00000 66 D20 0.16062 0.08713 0.000001000.00000 67 D21 -0.00340 -0.01784 0.000001000.00000 68 D22 -0.00206 -0.01748 0.000001000.00000 69 D23 -0.00893 -0.00859 0.000001000.00000 70 D24 0.00771 -0.01898 0.000001000.00000 71 D25 -0.01091 -0.00807 0.000001000.00000 72 D26 -0.01777 0.00082 0.000001000.00000 73 D27 -0.00114 -0.00957 0.000001000.00000 74 D28 0.00697 -0.01200 0.000001000.00000 75 D29 0.00011 -0.00312 0.000001000.00000 76 D30 0.01674 -0.01351 0.000001000.00000 77 D31 -0.06447 -0.06289 0.000001000.00000 78 D32 -0.05969 -0.04206 0.000001000.00000 79 D33 -0.00424 -0.00050 0.000001000.00000 80 D34 0.00054 0.02033 0.000001000.00000 81 D35 -0.16615 -0.11823 0.000001000.00000 82 D36 -0.16137 -0.09740 0.000001000.00000 83 D37 -0.05854 -0.03596 0.000001000.00000 84 D38 0.00274 0.03299 0.000001000.00000 85 D39 -0.16374 -0.08255 0.000001000.00000 86 D40 -0.05762 -0.06319 0.000001000.00000 87 D41 0.00366 0.00576 0.000001000.00000 88 D42 -0.16281 -0.10978 0.000001000.00000 RFO step: Lambda0=6.941106814D-05 Lambda=-7.29614797D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08422887 RMS(Int)= 0.00466911 Iteration 2 RMS(Cart)= 0.00499079 RMS(Int)= 0.00119192 Iteration 3 RMS(Cart)= 0.00001296 RMS(Int)= 0.00119187 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62894 0.00063 0.00000 0.01899 0.02024 2.64918 R2 3.75951 0.01524 0.00000 -0.05927 -0.05873 3.70078 R3 2.03331 0.00008 0.00000 -0.00081 -0.00081 2.03249 R4 2.03274 -0.00036 0.00000 0.00197 0.00197 2.03471 R5 2.65675 -0.00610 0.00000 -0.04773 -0.04790 2.60885 R6 2.05206 -0.00754 0.00000 -0.02292 -0.02292 2.02915 R7 3.73339 0.00991 0.00000 -0.06736 -0.06775 3.66565 R8 2.03172 0.00049 0.00000 0.00024 0.00024 2.03197 R9 2.03369 -0.00011 0.00000 0.00377 0.00377 2.03746 R10 2.62611 0.00719 0.00000 0.03450 0.03427 2.66038 R11 2.03575 -0.00057 0.00000 -0.00405 -0.00405 2.03170 R12 2.03370 -0.00030 0.00000 0.00060 0.00060 2.03429 R13 2.63415 -0.00560 0.00000 -0.01428 -0.01537 2.61878 R14 2.04814 -0.00534 0.00000 0.02276 0.02276 2.07090 R15 2.03502 -0.00053 0.00000 -0.00121 -0.00121 2.03382 R16 2.03128 0.00022 0.00000 0.00123 0.00123 2.03251 A1 1.84862 -0.00174 0.00000 0.00671 0.00637 1.85499 A2 2.06780 0.00179 0.00000 0.00356 0.00259 2.07038 A3 2.06928 -0.00208 0.00000 -0.03718 -0.03929 2.02999 A4 1.76412 0.00171 0.00000 -0.02664 -0.02589 1.73823 A5 1.63794 0.00015 0.00000 0.10926 0.10979 1.74773 A6 1.97841 0.00020 0.00000 -0.01890 -0.01964 1.95877 A7 2.01348 0.01332 0.00000 0.09834 0.09679 2.11027 A8 2.06439 -0.00706 0.00000 -0.04183 -0.04223 2.02216 A9 2.04255 -0.00380 0.00000 -0.02249 -0.02263 2.01992 A10 1.86521 -0.00419 0.00000 -0.04820 -0.04959 1.81563 A11 2.07274 0.00079 0.00000 0.05696 0.05617 2.12891 A12 2.04026 0.00011 0.00000 0.00103 0.00126 2.04152 A13 1.74383 0.00464 0.00000 -0.05202 -0.04995 1.69388 A14 1.66814 -0.00067 0.00000 0.07525 0.07648 1.74461 A15 1.98654 -0.00072 0.00000 -0.04319 -0.04247 1.94407 A16 1.80872 0.00227 0.00000 0.05707 0.05417 1.86289 A17 1.72635 -0.00569 0.00000 -0.04830 -0.05018 1.67617 A18 1.77296 0.00126 0.00000 -0.00147 0.00122 1.77419 A19 2.03496 0.00175 0.00000 0.05532 0.05698 2.09194 A20 2.06229 -0.00040 0.00000 -0.03850 -0.03864 2.02365 A21 1.98575 -0.00010 0.00000 -0.02328 -0.02377 1.96198 A22 2.05121 0.00866 0.00000 0.06537 0.06166 2.11287 A23 2.04821 -0.00505 0.00000 -0.02238 -0.02326 2.02495 A24 2.03066 -0.00218 0.00000 0.01025 0.00896 2.03962 A25 1.81755 -0.00190 0.00000 -0.00321 -0.00675 1.81081 A26 1.70879 -0.00466 0.00000 -0.00242 -0.00065 1.70814 A27 1.72399 0.00586 0.00000 0.07063 0.07162 1.79562 A28 2.04610 0.00182 0.00000 0.00408 0.00393 2.05003 A29 2.08649 -0.00147 0.00000 -0.02202 -0.02184 2.06465 A30 1.98509 0.00005 0.00000 -0.02073 -0.02194 1.96316 D1 1.05619 -0.00084 0.00000 -0.03534 -0.03654 1.01965 D2 -1.48685 -0.00374 0.00000 -0.08474 -0.08521 -1.57206 D3 3.01892 0.00104 0.00000 -0.06219 -0.06320 2.95572 D4 0.47588 -0.00186 0.00000 -0.11158 -0.11187 0.36402 D5 -0.75150 0.00096 0.00000 -0.15655 -0.15614 -0.90764 D6 2.98865 -0.00194 0.00000 -0.20594 -0.20481 2.78384 D7 0.05882 0.00183 0.00000 0.05773 0.05635 0.11517 D8 -2.04881 0.00221 0.00000 0.05524 0.05445 -1.99436 D9 2.21613 0.00193 0.00000 0.06120 0.06009 2.27622 D10 -2.10763 -0.00026 0.00000 0.06355 0.06300 -2.04463 D11 2.06792 0.00013 0.00000 0.06106 0.06111 2.12903 D12 0.04968 -0.00015 0.00000 0.06702 0.06674 0.11642 D13 2.17349 -0.00078 0.00000 0.06050 0.06084 2.23433 D14 0.06586 -0.00039 0.00000 0.05801 0.05895 0.12481 D15 -1.95238 -0.00067 0.00000 0.06398 0.06459 -1.88780 D16 -1.13323 0.00361 0.00000 0.00888 0.00803 -1.12520 D17 -3.08481 0.00030 0.00000 0.07791 0.07870 -3.00611 D18 0.70857 0.00029 0.00000 0.07100 0.07031 0.77888 D19 1.41755 0.00522 0.00000 0.05006 0.04962 1.46717 D20 -0.53403 0.00191 0.00000 0.11908 0.12029 -0.41373 D21 -3.02383 0.00190 0.00000 0.11217 0.11190 -2.91193 D22 0.06802 -0.00089 0.00000 0.06181 0.06016 0.12817 D23 2.16740 -0.00039 0.00000 0.12193 0.11945 2.28685 D24 -2.07968 -0.00190 0.00000 0.08201 0.08020 -1.99947 D25 2.23729 0.00050 0.00000 0.08047 0.08156 2.31885 D26 -1.94651 0.00101 0.00000 0.14059 0.14085 -1.80566 D27 0.08960 -0.00051 0.00000 0.10067 0.10161 0.19120 D28 -2.03170 0.00048 0.00000 0.04396 0.04400 -1.98770 D29 0.06768 0.00099 0.00000 0.10409 0.10329 0.17097 D30 2.10379 -0.00052 0.00000 0.06416 0.06405 2.16783 D31 1.10460 -0.00279 0.00000 -0.09874 -0.10071 1.00389 D32 -1.45087 -0.00450 0.00000 -0.19374 -0.19394 -1.64481 D33 -0.77057 0.00190 0.00000 -0.09824 -0.10026 -0.87083 D34 2.95715 0.00019 0.00000 -0.19324 -0.19349 2.76366 D35 3.04815 0.00008 0.00000 -0.08041 -0.08271 2.96543 D36 0.49268 -0.00162 0.00000 -0.17541 -0.17594 0.31673 D37 -1.17577 0.00626 0.00000 0.07439 0.07321 -1.10256 D38 0.68839 0.00026 0.00000 0.07122 0.06991 0.75830 D39 -3.07618 0.00098 0.00000 -0.00073 -0.00042 -3.07661 D40 1.38556 0.00694 0.00000 0.15727 0.15664 1.54220 D41 -3.03347 0.00094 0.00000 0.15410 0.15335 -2.88012 D42 -0.51485 0.00166 0.00000 0.08215 0.08301 -0.43184 Item Value Threshold Converged? Maximum Force 0.015245 0.000450 NO RMS Force 0.003792 0.000300 NO Maximum Displacement 0.310970 0.001800 NO RMS Displacement 0.083458 0.001200 NO Predicted change in Energy=-5.587186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082423 3.034052 1.636661 2 6 0 -0.115080 1.661939 1.845432 3 6 0 -0.048316 0.768027 0.795500 4 6 0 -1.533064 1.272237 -0.346439 5 6 0 -2.062892 2.465316 0.180612 6 6 0 -1.271085 3.591978 0.335913 7 1 0 -0.146522 3.715206 2.436924 8 1 0 -0.791823 1.401300 2.637319 9 1 0 -2.905223 2.352875 0.872544 10 1 0 -0.604879 3.845330 -0.470496 11 1 0 -1.705133 4.460293 0.799007 12 1 0 0.978651 3.312309 1.108762 13 1 0 -0.316075 -0.266960 0.910896 14 1 0 0.768944 0.887810 0.102527 15 1 0 -0.969166 1.295282 -1.261531 16 1 0 -2.165997 0.404307 -0.276089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401886 0.000000 3 C 2.420643 1.380542 0.000000 4 C 3.105877 2.639478 1.939776 0.000000 5 C 2.654415 2.685333 2.705069 1.407814 0.000000 6 C 1.958369 2.709252 3.111444 2.432166 1.385800 7 H 1.075550 2.136997 3.374875 3.954454 3.213354 8 H 2.105113 1.073777 2.084739 3.077159 2.963639 9 H 3.158149 3.034601 3.267966 2.129911 1.095872 10 H 2.360226 3.220345 3.373767 2.738197 2.110494 11 H 2.435402 3.384384 4.046960 3.391954 2.119041 12 H 1.076722 2.112499 2.761551 3.547987 3.290873 13 H 3.403266 2.152768 1.075272 2.330468 3.324157 14 H 2.726028 2.102021 1.078180 2.376677 3.242517 15 H 3.539587 3.243011 2.314593 1.075130 2.155224 16 H 3.953424 3.207608 2.401076 1.076502 2.113520 6 7 8 9 10 6 C 0.000000 7 H 2.386226 0.000000 8 H 3.213289 2.410546 0.000000 9 H 2.119848 3.451618 2.913140 0.000000 10 H 1.076250 2.946203 3.958124 3.053321 0.000000 11 H 1.075558 2.380587 3.683878 2.426280 1.788960 12 H 2.395167 1.786716 3.020433 4.007592 2.299073 13 H 4.016722 4.267922 2.447441 3.683571 4.347710 14 H 3.395395 3.779107 3.020734 4.029745 3.310992 15 H 2.813857 4.495702 3.904320 3.069380 2.694659 16 H 3.366995 4.732945 3.371986 2.379649 3.783586 11 12 13 14 15 11 H 0.000000 12 H 2.935390 0.000000 13 H 4.928379 3.811382 0.000000 14 H 4.400997 2.633378 1.778825 0.000000 15 H 3.847695 3.671604 2.754372 2.246712 0.000000 16 H 4.221285 4.501455 2.298204 2.998500 1.788110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689435 1.397000 0.117777 2 6 0 -0.593081 1.199305 -0.412652 3 6 0 -1.505091 0.380905 0.223237 4 6 0 -0.699130 -1.381157 0.132155 5 6 0 0.597854 -1.207359 -0.387043 6 6 0 1.512920 -0.375705 0.238614 7 1 0 1.425835 1.895884 -0.486902 8 1 0 -0.668260 1.237792 -1.483102 9 1 0 0.702682 -1.332567 -1.470680 10 1 0 1.583089 -0.432792 1.311056 11 1 0 2.470209 -0.227767 -0.228866 12 1 0 0.737548 1.699085 1.150133 13 1 0 -2.445945 0.119146 -0.226746 14 1 0 -1.596973 0.488900 1.292052 15 1 0 -0.831886 -1.620113 1.171953 16 1 0 -1.393750 -1.905497 -0.501427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5049368 4.1965788 2.5348661 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8829657024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.729302 0.004403 0.013542 0.684044 Ang= 86.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724732. 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) = -231.591662511 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015356118 -0.010742282 0.013293613 2 6 -0.002106492 0.009150409 0.013133762 3 6 0.015713388 -0.008183262 -0.002963544 4 6 -0.020537174 0.012419396 -0.005207389 5 6 -0.011120332 -0.012521927 -0.003542338 6 6 -0.008820309 0.003799981 -0.013071309 7 1 0.001745956 -0.003162892 0.003396235 8 1 -0.001599425 -0.000751228 0.003200749 9 1 0.010079472 0.001714645 -0.007971531 10 1 0.004050505 -0.002008758 0.001440748 11 1 0.000338133 -0.000718370 0.002181291 12 1 -0.004428288 0.002931309 -0.008099030 13 1 0.002431444 0.000536747 0.009163007 14 1 -0.003632514 0.003522884 -0.004143420 15 1 0.003137433 0.003846435 0.001094587 16 1 -0.000607913 0.000166911 -0.001905430 ------------------------------------------------------------------- Cartesian Forces: Max 0.020537174 RMS 0.007584283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020411939 RMS 0.004764096 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18458 0.00157 0.00931 0.01441 0.01681 Eigenvalues --- 0.02049 0.02159 0.02362 0.02491 0.02593 Eigenvalues --- 0.02987 0.03223 0.03936 0.04509 0.05421 Eigenvalues --- 0.05583 0.05855 0.06122 0.06629 0.06844 Eigenvalues --- 0.07131 0.07865 0.09035 0.10741 0.12917 Eigenvalues --- 0.13958 0.17081 0.27553 0.32360 0.32533 Eigenvalues --- 0.34917 0.35060 0.35246 0.35466 0.35704 Eigenvalues --- 0.35883 0.35900 0.36021 0.38112 0.39622 Eigenvalues --- 0.43203 0.758841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60482 -0.53829 -0.24119 -0.23555 0.21564 R1 D35 A25 D17 D42 1 0.19897 -0.11896 0.11278 0.10519 -0.10373 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05260 0.19897 0.00249 -0.18458 2 R2 -0.58529 -0.53829 0.00175 0.00157 3 R3 0.00454 -0.00353 0.00040 0.00931 4 R4 0.00341 -0.00326 0.00071 0.01441 5 R5 -0.04879 -0.23555 -0.00267 0.01681 6 R6 0.00000 -0.00183 -0.00028 0.02049 7 R7 0.58503 0.60482 0.00033 0.02159 8 R8 -0.00454 0.00090 0.00032 0.02362 9 R9 -0.00341 0.00481 0.00096 0.02491 10 R10 -0.05475 -0.24119 -0.00031 0.02593 11 R11 -0.00341 0.00338 -0.00391 0.02987 12 R12 -0.00454 0.00113 0.00597 0.03223 13 R13 0.05151 0.21564 0.00188 0.03936 14 R14 0.00000 0.00375 0.00219 0.04509 15 R15 0.00341 -0.00428 0.00139 0.05421 16 R16 0.00454 -0.00377 0.00287 0.05583 17 A1 0.10984 0.06836 0.00118 0.05855 18 A2 -0.04650 -0.02615 -0.00172 0.06122 19 A3 -0.03323 -0.04486 0.00009 0.06629 20 A4 0.04344 -0.00093 -0.00303 0.06844 21 A5 0.00182 0.04055 0.00064 0.07131 22 A6 -0.02950 -0.00310 -0.00049 0.07865 23 A7 -0.00517 0.01286 0.00112 0.09035 24 A8 -0.00397 -0.01918 0.00112 0.10741 25 A9 0.00925 0.00240 0.00428 0.12917 26 A10 -0.10700 -0.08733 -0.00216 0.13958 27 A11 0.04357 0.04448 -0.02851 0.17081 28 A12 0.02459 0.02133 0.00067 0.27553 29 A13 -0.04256 -0.01768 -0.00472 0.32360 30 A14 0.00062 0.00406 0.00922 0.32533 31 A15 0.02544 -0.00247 -0.00061 0.34917 32 A16 -0.11221 -0.08742 0.00059 0.35060 33 A17 0.00371 -0.01780 -0.00039 0.35246 34 A18 -0.04680 -0.01742 0.00185 0.35466 35 A19 0.02790 0.04334 -0.00129 0.35704 36 A20 0.04987 0.03928 -0.00048 0.35883 37 A21 0.02680 -0.00089 -0.00187 0.35900 38 A22 0.00543 -0.00119 0.00019 0.36021 39 A23 0.00263 -0.01684 0.00974 0.38112 40 A24 -0.00824 0.00795 0.01408 0.39622 41 A25 0.10951 0.11278 -0.00267 0.43203 42 A26 -0.00220 0.01040 0.02528 0.75884 43 A27 0.04757 -0.00764 0.000001000.00000 44 A28 -0.02249 -0.04503 0.000001000.00000 45 A29 -0.05368 -0.03359 0.000001000.00000 46 A30 -0.02807 0.00006 0.000001000.00000 47 D1 0.05676 0.05106 0.000001000.00000 48 D2 0.05363 0.05836 0.000001000.00000 49 D3 0.16339 0.08384 0.000001000.00000 50 D4 0.16025 0.09114 0.000001000.00000 51 D5 0.00111 -0.01971 0.000001000.00000 52 D6 -0.00202 -0.01241 0.000001000.00000 53 D7 0.00387 -0.00083 0.000001000.00000 54 D8 -0.00481 0.00907 0.000001000.00000 55 D9 0.01318 0.00769 0.000001000.00000 56 D10 -0.00820 0.00152 0.000001000.00000 57 D11 -0.01687 0.01142 0.000001000.00000 58 D12 0.00112 0.01004 0.000001000.00000 59 D13 0.01036 -0.00587 0.000001000.00000 60 D14 0.00168 0.00403 0.000001000.00000 61 D15 0.01968 0.00265 0.000001000.00000 62 D16 0.05190 0.03912 0.000001000.00000 63 D17 0.16437 0.10519 0.000001000.00000 64 D18 -0.00340 -0.00117 0.000001000.00000 65 D19 0.05112 0.02543 0.000001000.00000 66 D20 0.16359 0.09150 0.000001000.00000 67 D21 -0.00418 -0.01486 0.000001000.00000 68 D22 -0.00608 -0.01746 0.000001000.00000 69 D23 -0.01069 -0.00634 0.000001000.00000 70 D24 0.00845 -0.01581 0.000001000.00000 71 D25 -0.01108 -0.00515 0.000001000.00000 72 D26 -0.01569 0.00597 0.000001000.00000 73 D27 0.00345 -0.00350 0.000001000.00000 74 D28 0.00504 -0.01118 0.000001000.00000 75 D29 0.00043 -0.00007 0.000001000.00000 76 D30 0.01957 -0.00953 0.000001000.00000 77 D31 -0.05647 -0.06134 0.000001000.00000 78 D32 -0.05374 -0.04154 0.000001000.00000 79 D33 0.00316 0.00038 0.000001000.00000 80 D34 0.00588 0.02018 0.000001000.00000 81 D35 -0.16077 -0.11896 0.000001000.00000 82 D36 -0.15804 -0.09915 0.000001000.00000 83 D37 -0.05105 -0.02543 0.000001000.00000 84 D38 0.00447 0.03795 0.000001000.00000 85 D39 -0.15892 -0.07710 0.000001000.00000 86 D40 -0.05084 -0.05206 0.000001000.00000 87 D41 0.00468 0.01132 0.000001000.00000 88 D42 -0.15871 -0.10373 0.000001000.00000 RFO step: Lambda0=3.361272815D-05 Lambda=-9.03623680D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04846310 RMS(Int)= 0.00141967 Iteration 2 RMS(Cart)= 0.00174594 RMS(Int)= 0.00042948 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00042947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64918 -0.00751 0.00000 -0.01328 -0.01338 2.63581 R2 3.70078 0.01568 0.00000 0.06036 0.06052 3.76130 R3 2.03249 0.00015 0.00000 0.00259 0.00259 2.03508 R4 2.03471 0.00104 0.00000 -0.00131 -0.00131 2.03340 R5 2.60885 0.00771 0.00000 0.03558 0.03562 2.64446 R6 2.02915 0.00355 0.00000 0.02318 0.02318 2.05233 R7 3.66565 0.02041 0.00000 0.06877 0.06858 3.73422 R8 2.03197 -0.00014 0.00000 0.00125 0.00125 2.03322 R9 2.03746 0.00030 0.00000 -0.00074 -0.00074 2.03673 R10 2.66038 -0.01345 0.00000 -0.02132 -0.02143 2.63895 R11 2.03170 0.00080 0.00000 -0.00061 -0.00061 2.03109 R12 2.03429 0.00010 0.00000 -0.00026 -0.00026 2.03403 R13 2.61878 0.00214 0.00000 0.01480 0.01502 2.63380 R14 2.07090 -0.01296 0.00000 -0.03058 -0.03058 2.04032 R15 2.03382 0.00095 0.00000 0.00157 0.00157 2.03539 R16 2.03251 0.00022 0.00000 -0.00032 -0.00032 2.03219 A1 1.85499 0.00209 0.00000 -0.00102 -0.00124 1.85375 A2 2.07038 -0.00447 0.00000 -0.03058 -0.03072 2.03966 A3 2.02999 0.00452 0.00000 0.03863 0.03792 2.06791 A4 1.73823 0.00574 0.00000 0.04997 0.05029 1.78853 A5 1.74773 -0.01027 0.00000 -0.07627 -0.07531 1.67242 A6 1.95877 0.00140 0.00000 0.00948 0.01044 1.96921 A7 2.11027 -0.00949 0.00000 -0.05850 -0.05846 2.05181 A8 2.02216 0.00466 0.00000 0.04285 0.04281 2.06497 A9 2.01992 0.00420 0.00000 0.02324 0.02361 2.04353 A10 1.81563 0.00600 0.00000 0.02441 0.02468 1.84031 A11 2.12891 -0.00551 0.00000 -0.04891 -0.05057 2.07834 A12 2.04152 0.00061 0.00000 -0.01017 -0.01031 2.03121 A13 1.69388 0.00427 0.00000 0.06332 0.06463 1.75851 A14 1.74461 -0.00766 0.00000 -0.03557 -0.03548 1.70914 A15 1.94407 0.00300 0.00000 0.02741 0.02734 1.97141 A16 1.86289 0.00085 0.00000 0.00157 0.00126 1.86415 A17 1.67617 -0.00356 0.00000 -0.01627 -0.01620 1.65997 A18 1.77419 0.00309 0.00000 -0.02775 -0.02753 1.74666 A19 2.09194 -0.00107 0.00000 0.00266 0.00243 2.09437 A20 2.02365 -0.00037 0.00000 0.02034 0.02035 2.04400 A21 1.96198 0.00126 0.00000 0.00349 0.00291 1.96489 A22 2.11287 -0.00529 0.00000 -0.06053 -0.06078 2.05209 A23 2.02495 0.00309 0.00000 0.03832 0.03812 2.06307 A24 2.03962 0.00127 0.00000 0.00949 0.00957 2.04919 A25 1.81081 0.00657 0.00000 0.03101 0.03116 1.84197 A26 1.70814 -0.00523 0.00000 0.00448 0.00452 1.71266 A27 1.79562 -0.00310 0.00000 -0.06995 -0.06993 1.72569 A28 2.05003 -0.00079 0.00000 -0.01236 -0.01255 2.03748 A29 2.06465 -0.00025 0.00000 0.02163 0.02191 2.08656 A30 1.96316 0.00189 0.00000 0.01175 0.01128 1.97444 D1 1.01965 -0.00533 0.00000 -0.02353 -0.02335 0.99630 D2 -1.57206 -0.00566 0.00000 -0.04701 -0.04674 -1.61880 D3 2.95572 0.00099 0.00000 0.02243 0.02229 2.97801 D4 0.36402 0.00066 0.00000 -0.00105 -0.00110 0.36291 D5 -0.90764 0.00364 0.00000 0.05108 0.05148 -0.85615 D6 2.78384 0.00331 0.00000 0.02760 0.02809 2.81193 D7 0.11517 -0.00215 0.00000 0.03602 0.03614 0.15131 D8 -1.99436 -0.00139 0.00000 0.03813 0.03801 -1.95634 D9 2.27622 -0.00092 0.00000 0.04253 0.04211 2.31833 D10 -2.04463 -0.00066 0.00000 0.04733 0.04722 -1.99742 D11 2.12903 0.00009 0.00000 0.04944 0.04908 2.17811 D12 0.11642 0.00056 0.00000 0.05384 0.05318 0.16961 D13 2.23433 -0.00095 0.00000 0.04413 0.04504 2.27937 D14 0.12481 -0.00020 0.00000 0.04623 0.04690 0.17171 D15 -1.88780 0.00027 0.00000 0.05064 0.05101 -1.83679 D16 -1.12520 0.00291 0.00000 -0.02269 -0.02276 -1.14796 D17 -3.00611 -0.00435 0.00000 -0.09821 -0.09720 -3.10331 D18 0.77888 -0.00230 0.00000 -0.05479 -0.05482 0.72406 D19 1.46717 0.00339 0.00000 0.00662 0.00646 1.47363 D20 -0.41373 -0.00388 0.00000 -0.06891 -0.06798 -0.48172 D21 -2.91193 -0.00182 0.00000 -0.02548 -0.02560 -2.93753 D22 0.12817 0.00091 0.00000 0.02972 0.02932 0.15749 D23 2.28685 -0.00152 0.00000 0.02612 0.02546 2.31231 D24 -1.99947 -0.00054 0.00000 0.01947 0.01903 -1.98044 D25 2.31885 -0.00139 0.00000 0.00987 0.01074 2.32959 D26 -1.80566 -0.00382 0.00000 0.00627 0.00689 -1.79877 D27 0.19120 -0.00283 0.00000 -0.00038 0.00046 0.19166 D28 -1.98770 0.00116 0.00000 0.04628 0.04634 -1.94137 D29 0.17097 -0.00127 0.00000 0.04268 0.04248 0.21345 D30 2.16783 -0.00029 0.00000 0.03603 0.03605 2.20389 D31 1.00389 -0.00475 0.00000 -0.01457 -0.01486 0.98904 D32 -1.64481 -0.00321 0.00000 0.00891 0.00901 -1.63580 D33 -0.87083 -0.00035 0.00000 0.00344 0.00338 -0.86745 D34 2.76366 0.00119 0.00000 0.02691 0.02725 2.79090 D35 2.96543 -0.00060 0.00000 -0.03699 -0.03735 2.92809 D36 0.31673 0.00095 0.00000 -0.01352 -0.01348 0.30325 D37 -1.10256 0.00139 0.00000 -0.03364 -0.03377 -1.13634 D38 0.75830 -0.00117 0.00000 -0.01426 -0.01455 0.74375 D39 -3.07661 0.00082 0.00000 0.02093 0.02075 -3.05586 D40 1.54220 0.00030 0.00000 -0.04980 -0.04956 1.49264 D41 -2.88012 -0.00225 0.00000 -0.03042 -0.03034 -2.91046 D42 -0.43184 -0.00027 0.00000 0.00477 0.00496 -0.42688 Item Value Threshold Converged? Maximum Force 0.020412 0.000450 NO RMS Force 0.004764 0.000300 NO Maximum Displacement 0.187010 0.001800 NO RMS Displacement 0.049033 0.001200 NO Predicted change in Energy=-4.997907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083912 3.016333 1.663550 2 6 0 -0.122029 1.656021 1.892957 3 6 0 -0.048460 0.795329 0.792009 4 6 0 -1.570720 1.291330 -0.366243 5 6 0 -2.113377 2.465202 0.160717 6 6 0 -1.264103 3.560958 0.304173 7 1 0 -0.126745 3.685053 2.480980 8 1 0 -0.781451 1.364660 2.705217 9 1 0 -2.936792 2.380429 0.853918 10 1 0 -0.587595 3.759625 -0.510060 11 1 0 -1.627147 4.454751 0.779350 12 1 0 0.944000 3.315623 1.090389 13 1 0 -0.238493 -0.253996 0.934953 14 1 0 0.743594 0.986772 0.086581 15 1 0 -0.994166 1.325478 -1.272678 16 1 0 -2.165666 0.397731 -0.288273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394808 0.000000 3 C 2.389553 1.399389 0.000000 4 C 3.135842 2.708447 1.976066 0.000000 5 C 2.718517 2.760598 2.729632 1.396474 0.000000 6 C 1.990394 2.730816 3.060143 2.386353 1.393746 7 H 1.076919 2.112525 3.348022 3.990194 3.289128 8 H 2.135872 1.086046 2.126447 3.172095 3.075664 9 H 3.191322 3.086626 3.295274 2.130982 1.079688 10 H 2.393321 3.227444 3.282240 2.660771 2.110328 11 H 2.403867 3.367252 3.985445 3.364936 2.139493 12 H 1.076029 2.129510 2.725049 3.541660 3.306821 13 H 3.365985 2.139977 1.075932 2.419911 3.392444 14 H 2.653513 2.111917 1.077789 2.377783 3.217692 15 H 3.555655 3.300171 2.332027 1.074805 2.146212 16 H 3.965765 3.243071 2.409907 1.076364 2.116309 6 7 8 9 10 6 C 0.000000 7 H 2.459161 0.000000 8 H 3.289635 2.421393 0.000000 9 H 2.119849 3.499391 3.017381 0.000000 10 H 1.077082 3.027253 4.013907 3.046531 0.000000 11 H 1.075388 2.395659 3.738025 2.454291 1.796231 12 H 2.356703 1.793521 3.064492 3.998882 2.259283 13 H 4.000455 4.233059 2.459408 3.771947 4.280081 14 H 3.271793 3.710978 3.053820 4.009530 3.133171 15 H 2.748945 4.517738 3.983771 3.067431 2.583014 16 H 3.342127 4.757356 3.436857 2.414607 3.720461 11 12 13 14 15 11 H 0.000000 12 H 2.829338 0.000000 13 H 4.911707 3.763593 0.000000 14 H 4.257607 2.543884 1.795476 0.000000 15 H 3.795238 3.647089 2.817696 2.232065 0.000000 16 H 4.229566 4.481610 2.373821 2.991869 1.789463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191858 1.022701 0.117307 2 6 0 -1.353655 -0.251803 -0.425787 3 6 0 -0.762410 -1.324105 0.251625 4 6 0 1.185736 -1.021938 0.116498 5 6 0 1.359975 0.255234 -0.420728 6 6 0 0.770939 1.324162 0.252293 7 1 0 -1.513821 1.853745 -0.487225 8 1 0 -1.455999 -0.343478 -1.503106 9 1 0 1.481284 0.347016 -1.489647 10 1 0 0.851496 1.324169 1.326359 11 1 0 0.817130 2.310044 -0.174746 12 1 0 -1.396271 1.164119 1.164233 13 1 0 -0.841535 -2.313115 -0.164581 14 1 0 -0.840335 -1.312964 1.326536 15 1 0 1.382420 -1.198103 1.158365 16 1 0 1.463265 -1.856934 -0.503438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5838077 4.0296012 2.5178877 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9680211376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.794779 -0.002595 -0.004815 -0.606874 Ang= -74.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724733. 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) = -231.595702050 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007337463 -0.004156757 0.017823246 2 6 -0.004562964 -0.001022485 -0.011372015 3 6 0.010135899 -0.004493307 0.014309295 4 6 -0.014446934 -0.006389249 -0.001675400 5 6 0.012635644 0.003238693 0.001218021 6 6 -0.015689715 0.006737252 -0.007414753 7 1 0.000621186 0.001237548 -0.000919830 8 1 0.005788014 0.002664932 -0.003958931 9 1 0.001871895 -0.000805307 -0.002375334 10 1 0.003925109 -0.001695099 0.003191513 11 1 -0.002284984 0.000108501 -0.001290779 12 1 -0.002458800 -0.000981898 -0.004062406 13 1 -0.000601044 0.000187045 0.000709275 14 1 -0.002795974 0.001022236 -0.001951597 15 1 0.002662813 0.003770106 0.001277390 16 1 -0.002137607 0.000577788 -0.003507695 ------------------------------------------------------------------- Cartesian Forces: Max 0.017823246 RMS 0.006156963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009168006 RMS 0.002834280 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18479 -0.00031 0.00875 0.01030 0.01461 Eigenvalues --- 0.02071 0.02146 0.02360 0.02449 0.02566 Eigenvalues --- 0.03081 0.03566 0.04445 0.04728 0.05361 Eigenvalues --- 0.05502 0.05838 0.06107 0.06644 0.06775 Eigenvalues --- 0.07084 0.07877 0.08990 0.10573 0.12901 Eigenvalues --- 0.14001 0.18792 0.27448 0.32434 0.32686 Eigenvalues --- 0.34916 0.35061 0.35248 0.35469 0.35705 Eigenvalues --- 0.35882 0.35899 0.36020 0.38192 0.39912 Eigenvalues --- 0.43338 0.767301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60218 -0.53911 -0.23903 -0.23663 0.21625 R1 D35 A25 D42 D17 1 0.19833 -0.12054 0.11335 -0.10575 0.10498 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05296 0.19833 -0.00041 -0.18479 2 R2 -0.58519 -0.53911 -0.00484 -0.00031 3 R3 0.00449 -0.00349 0.00262 0.00875 4 R4 0.00336 -0.00321 0.00313 0.01030 5 R5 -0.05155 -0.23663 -0.00056 0.01461 6 R6 -0.00002 -0.00106 -0.00077 0.02071 7 R7 0.58219 0.60218 0.00103 0.02146 8 R8 -0.00459 0.00095 -0.00061 0.02360 9 R9 -0.00346 0.00496 -0.00064 0.02449 10 R10 -0.05299 -0.23903 -0.00080 0.02566 11 R11 -0.00347 0.00326 0.00073 0.03081 12 R12 -0.00459 0.00105 0.00019 0.03566 13 R13 0.05127 0.21625 0.00087 0.04445 14 R14 -0.00004 0.00399 0.00307 0.04728 15 R15 0.00336 -0.00421 0.00185 0.05361 16 R16 0.00449 -0.00378 0.00204 0.05502 17 A1 0.10969 0.06684 0.00024 0.05838 18 A2 -0.04916 -0.02742 -0.00062 0.06107 19 A3 -0.02787 -0.04136 -0.00017 0.06644 20 A4 0.04381 -0.00101 -0.00343 0.06775 21 A5 0.00163 0.04268 0.00012 0.07084 22 A6 -0.02758 -0.00338 0.00042 0.07877 23 A7 -0.00927 0.00839 0.00231 0.08990 24 A8 -0.00256 -0.01730 -0.00015 0.10573 25 A9 0.01121 0.00375 0.00057 0.12901 26 A10 -0.10877 -0.08934 0.00211 0.14001 27 A11 0.05222 0.05091 0.00504 0.18792 28 A12 0.02357 0.02029 -0.00084 0.27448 29 A13 -0.04393 -0.01973 0.00134 0.32434 30 A14 -0.00197 0.00382 -0.00233 0.32686 31 A15 0.02787 -0.00125 -0.00004 0.34916 32 A16 -0.10813 -0.08081 -0.00022 0.35061 33 A17 -0.00061 -0.02158 0.00035 0.35248 34 A18 -0.04380 -0.01699 -0.00030 0.35469 35 A19 0.02698 0.04277 0.00029 0.35705 36 A20 0.04497 0.03461 -0.00035 0.35882 37 A21 0.02506 -0.00270 -0.00016 0.35899 38 A22 0.00858 0.00037 0.00004 0.36020 39 A23 0.00263 -0.01676 -0.00191 0.38192 40 A24 -0.01147 0.00591 -0.00366 0.39912 41 A25 0.11031 0.11335 0.00418 0.43338 42 A26 0.00031 0.01451 0.02354 0.76730 43 A27 0.04337 -0.01075 0.000001000.00000 44 A28 -0.02337 -0.04667 0.000001000.00000 45 A29 -0.04929 -0.02949 0.000001000.00000 46 A30 -0.02667 0.00084 0.000001000.00000 47 D1 0.05880 0.05323 0.000001000.00000 48 D2 0.05665 0.06220 0.000001000.00000 49 D3 0.16132 0.08262 0.000001000.00000 50 D4 0.15918 0.09159 0.000001000.00000 51 D5 -0.00157 -0.02350 0.000001000.00000 52 D6 -0.00371 -0.01453 0.000001000.00000 53 D7 0.00772 0.00082 0.000001000.00000 54 D8 -0.00352 0.00814 0.000001000.00000 55 D9 0.01408 0.00628 0.000001000.00000 56 D10 -0.00773 0.00214 0.000001000.00000 57 D11 -0.01898 0.00946 0.000001000.00000 58 D12 -0.00137 0.00759 0.000001000.00000 59 D13 0.01122 -0.00655 0.000001000.00000 60 D14 -0.00002 0.00078 0.000001000.00000 61 D15 0.01758 -0.00109 0.000001000.00000 62 D16 0.05677 0.04319 0.000001000.00000 63 D17 0.16215 0.10498 0.000001000.00000 64 D18 -0.00097 0.00270 0.000001000.00000 65 D19 0.05482 0.02792 0.000001000.00000 66 D20 0.16019 0.08971 0.000001000.00000 67 D21 -0.00293 -0.01257 0.000001000.00000 68 D22 -0.00572 -0.01830 0.000001000.00000 69 D23 -0.00979 -0.00562 0.000001000.00000 70 D24 0.00815 -0.01647 0.000001000.00000 71 D25 -0.01339 -0.00802 0.000001000.00000 72 D26 -0.01745 0.00467 0.000001000.00000 73 D27 0.00048 -0.00619 0.000001000.00000 74 D28 0.00452 -0.01308 0.000001000.00000 75 D29 0.00046 -0.00039 0.000001000.00000 76 D30 0.01839 -0.01125 0.000001000.00000 77 D31 -0.06224 -0.06377 0.000001000.00000 78 D32 -0.05832 -0.04457 0.000001000.00000 79 D33 0.00012 -0.00167 0.000001000.00000 80 D34 0.00404 0.01753 0.000001000.00000 81 D35 -0.16498 -0.12054 0.000001000.00000 82 D36 -0.16107 -0.10134 0.000001000.00000 83 D37 -0.05402 -0.02840 0.000001000.00000 84 D38 0.00391 0.03802 0.000001000.00000 85 D39 -0.16137 -0.07995 0.000001000.00000 86 D40 -0.05375 -0.05420 0.000001000.00000 87 D41 0.00417 0.01222 0.000001000.00000 88 D42 -0.16111 -0.10575 0.000001000.00000 RFO step: Lambda0=9.080192922D-07 Lambda=-6.48128428D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07613362 RMS(Int)= 0.00431646 Iteration 2 RMS(Cart)= 0.00466375 RMS(Int)= 0.00174789 Iteration 3 RMS(Cart)= 0.00002113 RMS(Int)= 0.00174779 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00174779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63581 -0.00130 0.00000 0.00753 0.00714 2.64294 R2 3.76130 0.00917 0.00000 0.03801 0.03774 3.79904 R3 2.03508 -0.00005 0.00000 -0.00208 -0.00208 2.03300 R4 2.03340 -0.00007 0.00000 -0.00492 -0.00492 2.02848 R5 2.64446 -0.00527 0.00000 -0.04157 -0.04196 2.60250 R6 2.05233 -0.00719 0.00000 -0.00745 -0.00745 2.04488 R7 3.73422 0.00882 0.00000 0.09358 0.09389 3.82811 R8 2.03322 0.00002 0.00000 -0.00584 -0.00584 2.02737 R9 2.03673 -0.00060 0.00000 -0.00493 -0.00493 2.03180 R10 2.63895 -0.00004 0.00000 0.00354 0.00408 2.64303 R11 2.03109 0.00047 0.00000 0.00254 0.00254 2.03363 R12 2.03403 0.00045 0.00000 -0.00003 -0.00003 2.03400 R13 2.63380 -0.00371 0.00000 -0.02016 -0.01998 2.61382 R14 2.04032 -0.00289 0.00000 0.00409 0.00409 2.04440 R15 2.03539 -0.00026 0.00000 -0.00002 -0.00002 2.03537 R16 2.03219 0.00029 0.00000 -0.00265 -0.00265 2.02954 A1 1.85375 -0.00110 0.00000 -0.00926 -0.00958 1.84417 A2 2.03966 0.00122 0.00000 0.00523 0.00249 2.04215 A3 2.06791 0.00033 0.00000 0.07942 0.07314 2.14105 A4 1.78853 0.00120 0.00000 0.00370 0.00546 1.79398 A5 1.67242 -0.00328 0.00000 -0.16495 -0.16228 1.51014 A6 1.96921 0.00050 0.00000 0.02619 0.02025 1.98946 A7 2.05181 0.00840 0.00000 0.03705 0.03554 2.08735 A8 2.06497 -0.00496 0.00000 -0.01225 -0.01226 2.05270 A9 2.04353 -0.00240 0.00000 -0.00204 -0.00205 2.04148 A10 1.84031 -0.00124 0.00000 -0.05279 -0.05365 1.78665 A11 2.07834 0.00029 0.00000 0.04641 0.04388 2.12222 A12 2.03121 0.00087 0.00000 0.02837 0.02134 2.05254 A13 1.75851 0.00179 0.00000 -0.01066 -0.00858 1.74993 A14 1.70914 -0.00311 0.00000 -0.09963 -0.09927 1.60987 A15 1.97141 0.00046 0.00000 0.03000 0.02563 1.99705 A16 1.86415 -0.00199 0.00000 -0.05580 -0.05672 1.80743 A17 1.65997 -0.00141 0.00000 0.00282 0.00164 1.66161 A18 1.74666 0.00442 0.00000 0.04625 0.04626 1.79292 A19 2.09437 -0.00150 0.00000 -0.01976 -0.02040 2.07398 A20 2.04400 0.00030 0.00000 -0.00649 -0.00561 2.03839 A21 1.96489 0.00075 0.00000 0.03546 0.03503 1.99992 A22 2.05209 0.00889 0.00000 0.05561 0.05497 2.10706 A23 2.06307 -0.00499 0.00000 -0.02069 -0.02059 2.04248 A24 2.04919 -0.00277 0.00000 -0.02227 -0.02217 2.02703 A25 1.84197 -0.00226 0.00000 -0.08060 -0.08158 1.76038 A26 1.71266 -0.00421 0.00000 -0.00872 -0.00858 1.70408 A27 1.72569 0.00406 0.00000 -0.02334 -0.02142 1.70427 A28 2.03748 0.00157 0.00000 0.00787 0.00499 2.04248 A29 2.08656 -0.00043 0.00000 0.04479 0.04219 2.12875 A30 1.97444 0.00035 0.00000 0.01971 0.01799 1.99243 D1 0.99630 -0.00156 0.00000 0.00303 0.00068 0.99697 D2 -1.61880 -0.00291 0.00000 -0.04126 -0.04292 -1.66173 D3 2.97801 -0.00016 0.00000 0.00416 0.00227 2.98029 D4 0.36291 -0.00151 0.00000 -0.04014 -0.04133 0.32159 D5 -0.85615 0.00303 0.00000 0.17494 0.17711 -0.67905 D6 2.81193 0.00168 0.00000 0.13065 0.13351 2.94544 D7 0.15131 -0.00003 0.00000 0.09575 0.09353 0.24484 D8 -1.95634 0.00073 0.00000 0.11748 0.11538 -1.84096 D9 2.31833 0.00044 0.00000 0.10449 0.10347 2.42180 D10 -1.99742 -0.00151 0.00000 0.09219 0.09240 -1.90502 D11 2.17811 -0.00075 0.00000 0.11392 0.11425 2.29236 D12 0.16961 -0.00104 0.00000 0.10093 0.10233 0.27194 D13 2.27937 -0.00133 0.00000 0.11207 0.11226 2.39163 D14 0.17171 -0.00058 0.00000 0.13379 0.13411 0.30583 D15 -1.83679 -0.00087 0.00000 0.12081 0.12220 -1.71459 D16 -1.14796 0.00212 0.00000 -0.07498 -0.07452 -1.22248 D17 -3.10331 0.00060 0.00000 -0.04828 -0.04648 3.13339 D18 0.72406 -0.00198 0.00000 -0.21401 -0.21529 0.50877 D19 1.47363 0.00262 0.00000 -0.03453 -0.03439 1.43924 D20 -0.48172 0.00110 0.00000 -0.00782 -0.00635 -0.48807 D21 -2.93753 -0.00148 0.00000 -0.17355 -0.17516 -3.11269 D22 0.15749 0.00054 0.00000 0.08641 0.08737 0.24486 D23 2.31231 -0.00229 0.00000 0.04896 0.05025 2.36257 D24 -1.98044 -0.00107 0.00000 0.09437 0.09613 -1.88431 D25 2.32959 0.00118 0.00000 0.11123 0.11066 2.44025 D26 -1.79877 -0.00166 0.00000 0.07378 0.07355 -1.72523 D27 0.19166 -0.00043 0.00000 0.11919 0.11942 0.31109 D28 -1.94137 0.00124 0.00000 0.11255 0.11105 -1.83032 D29 0.21345 -0.00159 0.00000 0.07510 0.07393 0.28739 D30 2.20389 -0.00037 0.00000 0.12051 0.11981 2.32370 D31 0.98904 -0.00180 0.00000 0.04050 0.04049 1.02953 D32 -1.63580 -0.00325 0.00000 0.02165 0.02179 -1.61401 D33 -0.86745 0.00207 0.00000 0.08508 0.08460 -0.78284 D34 2.79090 0.00062 0.00000 0.06622 0.06590 2.85680 D35 2.92809 0.00250 0.00000 0.05728 0.05732 2.98541 D36 0.30325 0.00105 0.00000 0.03842 0.03861 0.34187 D37 -1.13634 0.00253 0.00000 -0.11998 -0.12041 -1.25675 D38 0.74375 -0.00324 0.00000 -0.17674 -0.17725 0.56650 D39 -3.05586 -0.00076 0.00000 -0.05641 -0.05495 -3.11081 D40 1.49264 0.00327 0.00000 -0.10105 -0.10166 1.39097 D41 -2.91046 -0.00250 0.00000 -0.15781 -0.15850 -3.06896 D42 -0.42688 -0.00002 0.00000 -0.03748 -0.03620 -0.46309 Item Value Threshold Converged? Maximum Force 0.009168 0.000450 NO RMS Force 0.002834 0.000300 NO Maximum Displacement 0.221684 0.001800 NO RMS Displacement 0.077853 0.001200 NO Predicted change in Energy=-4.809212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049172 3.008255 1.709937 2 6 0 -0.154874 1.634830 1.877586 3 6 0 -0.002623 0.788290 0.802026 4 6 0 -1.597007 1.263908 -0.353566 5 6 0 -2.051815 2.467596 0.194575 6 6 0 -1.222592 3.572773 0.258904 7 1 0 -0.227058 3.646920 2.530416 8 1 0 -0.836828 1.320547 2.656763 9 1 0 -2.819482 2.402850 0.954112 10 1 0 -0.498068 3.687573 -0.529748 11 1 0 -1.541772 4.498201 0.700666 12 1 0 0.830002 3.406727 1.090449 13 1 0 -0.143943 -0.271032 0.896103 14 1 0 0.693010 1.077581 0.034942 15 1 0 -1.044244 1.290091 -1.276531 16 1 0 -2.237116 0.406191 -0.239093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398584 0.000000 3 C 2.399006 1.377185 0.000000 4 C 3.163968 2.682418 2.025750 0.000000 5 C 2.646277 2.669159 2.718134 1.398632 0.000000 6 C 2.010363 2.741491 3.088147 2.417884 1.383173 7 H 1.075817 2.116579 3.348055 3.984076 3.190095 8 H 2.128341 1.082105 2.102200 3.105343 2.975615 9 H 3.027699 2.922806 3.250327 2.121710 1.081851 10 H 2.403567 3.182262 3.228766 2.666994 2.104072 11 H 2.402014 3.392274 4.017797 3.402221 2.153980 12 H 1.073425 2.174669 2.762728 3.545028 3.160606 13 H 3.384279 2.143768 1.072840 2.455424 3.410602 14 H 2.635837 2.103514 1.075180 2.330200 3.080858 15 H 3.614780 3.295190 2.378482 1.076149 2.136789 16 H 3.974490 3.213350 2.494571 1.076346 2.114661 6 7 8 9 10 6 C 0.000000 7 H 2.481200 0.000000 8 H 3.312259 2.408277 0.000000 9 H 2.098117 3.279194 2.828659 0.000000 10 H 1.077073 3.072411 3.983896 3.039954 0.000000 11 H 1.073986 2.408556 3.797466 2.467241 1.805645 12 H 2.220851 1.802380 3.095773 3.787491 2.113689 13 H 4.042814 4.245968 2.472476 3.783057 4.222442 14 H 3.153676 3.698029 3.045222 3.865075 2.923970 15 H 2.756811 4.551405 3.938876 3.060305 2.569808 16 H 3.362217 4.713050 3.344074 2.397819 3.725082 11 12 13 14 15 11 H 0.000000 12 H 2.639802 0.000000 13 H 4.973702 3.809495 0.000000 14 H 4.139816 2.560817 1.805781 0.000000 15 H 3.801159 3.687213 2.822762 2.187047 0.000000 16 H 4.255725 4.492005 2.475616 3.018525 1.811214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089141 1.135898 0.079831 2 6 0 -1.343664 -0.150527 -0.406345 3 6 0 -0.906621 -1.245488 0.305478 4 6 0 1.102254 -1.146258 0.064156 5 6 0 1.309098 0.143382 -0.436060 6 6 0 0.907321 1.253676 0.284350 7 1 0 -1.310205 1.958912 -0.576797 8 1 0 -1.447690 -0.270671 -1.476717 9 1 0 1.331346 0.255675 -1.511838 10 1 0 0.945755 1.180478 1.358246 11 1 0 1.031016 2.251590 -0.092894 12 1 0 -1.145043 1.382721 1.122997 13 1 0 -1.090697 -2.246471 -0.033836 14 1 0 -0.825663 -1.145776 1.372959 15 1 0 1.334471 -1.346163 1.095762 16 1 0 1.301235 -1.964397 -0.606349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5256509 4.1053180 2.5406886 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5578889395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998893 0.002770 -0.008952 0.046093 Ang= 5.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724789. 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) = -231.593778252 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001726402 -0.007482195 0.010029728 2 6 0.010563662 0.010740446 0.003384853 3 6 0.002607575 -0.002246654 -0.004234379 4 6 -0.015740933 0.010636877 0.000140207 5 6 -0.004263016 -0.002275682 -0.006873782 6 6 -0.009565023 -0.001259912 -0.006593135 7 1 0.001489534 0.001315891 -0.000805620 8 1 0.007342866 0.001628264 0.000550782 9 1 0.000000738 0.000228626 -0.005256754 10 1 -0.000219480 0.001161500 0.000852871 11 1 -0.004182211 -0.001069268 -0.001089788 12 1 0.007802068 -0.007772751 0.005711590 13 1 -0.001358384 -0.000436192 0.001810560 14 1 0.004460309 -0.002559475 0.002761329 15 1 0.001248126 -0.000100372 0.001844128 16 1 0.001540570 -0.000509101 -0.002232591 ------------------------------------------------------------------- Cartesian Forces: Max 0.015740933 RMS 0.005229747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021566373 RMS 0.004079425 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18502 -0.00114 0.00918 0.01189 0.01490 Eigenvalues --- 0.02101 0.02215 0.02390 0.02496 0.02602 Eigenvalues --- 0.03348 0.03841 0.04611 0.05348 0.05524 Eigenvalues --- 0.05703 0.06107 0.06434 0.06833 0.06978 Eigenvalues --- 0.07142 0.07967 0.09036 0.10849 0.13093 Eigenvalues --- 0.14489 0.19384 0.27688 0.32534 0.32683 Eigenvalues --- 0.34917 0.35062 0.35250 0.35473 0.35703 Eigenvalues --- 0.35881 0.35901 0.36021 0.38180 0.39922 Eigenvalues --- 0.43502 0.783011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59824 -0.53700 -0.23970 -0.23644 0.21628 R1 D35 A25 D17 D42 1 0.19929 -0.12304 0.11700 0.10836 -0.10833 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05526 0.19929 -0.00251 -0.18502 2 R2 -0.58312 -0.53700 0.00280 -0.00114 3 R3 0.00455 -0.00347 -0.00022 0.00918 4 R4 0.00342 -0.00309 0.00098 0.01189 5 R5 -0.05243 -0.23644 -0.00061 0.01490 6 R6 0.00000 -0.00113 0.00002 0.02101 7 R7 0.58412 0.59824 0.00001 0.02215 8 R8 -0.00454 0.00109 -0.00113 0.02390 9 R9 -0.00341 0.00510 0.00109 0.02496 10 R10 -0.05317 -0.23970 -0.00122 0.02602 11 R11 -0.00341 0.00318 -0.00213 0.03348 12 R12 -0.00454 0.00104 -0.00457 0.03841 13 R13 0.04928 0.21628 -0.00259 0.04611 14 R14 0.00000 0.00390 -0.00408 0.05348 15 R15 0.00342 -0.00425 -0.00295 0.05524 16 R16 0.00455 -0.00372 0.00478 0.05703 17 A1 0.10906 0.06951 -0.00316 0.06107 18 A2 -0.04414 -0.02413 -0.01169 0.06434 19 A3 -0.01346 -0.03304 -0.00587 0.06833 20 A4 0.04316 -0.00323 0.00893 0.06978 21 A5 -0.00297 0.04239 -0.00429 0.07142 22 A6 -0.01776 0.00237 -0.00606 0.07967 23 A7 -0.01271 0.00327 0.00226 0.09036 24 A8 0.00007 -0.01495 0.00013 0.10849 25 A9 0.01243 0.00649 0.00305 0.13093 26 A10 -0.10990 -0.09021 -0.00867 0.14489 27 A11 0.04768 0.04759 -0.01474 0.19384 28 A12 0.00882 0.00877 0.00400 0.27688 29 A13 -0.04263 -0.01700 0.00207 0.32534 30 A14 0.00183 0.00908 -0.00065 0.32683 31 A15 0.02007 -0.00703 -0.00034 0.34917 32 A16 -0.10865 -0.08128 -0.00003 0.35062 33 A17 -0.00292 -0.02247 -0.00054 0.35250 34 A18 -0.04409 -0.01660 -0.00075 0.35473 35 A19 0.02637 0.04256 -0.00081 0.35703 36 A20 0.04307 0.03362 -0.00051 0.35881 37 A21 0.02598 -0.00285 0.00126 0.35901 38 A22 0.01245 0.00372 -0.00034 0.36021 39 A23 0.00175 -0.01746 0.00534 0.38180 40 A24 -0.01384 0.00399 0.00886 0.39922 41 A25 0.10797 0.11700 -0.00650 0.43502 42 A26 0.00069 0.01364 0.02384 0.78301 43 A27 0.04176 -0.01310 0.000001000.00000 44 A28 -0.01626 -0.04020 0.000001000.00000 45 A29 -0.04064 -0.02597 0.000001000.00000 46 A30 -0.02237 0.00439 0.000001000.00000 47 D1 0.05994 0.05510 0.000001000.00000 48 D2 0.05691 0.06490 0.000001000.00000 49 D3 0.16419 0.08553 0.000001000.00000 50 D4 0.16116 0.09532 0.000001000.00000 51 D5 -0.00523 -0.03273 0.000001000.00000 52 D6 -0.00826 -0.02293 0.000001000.00000 53 D7 0.01257 0.00313 0.000001000.00000 54 D8 0.00111 0.01063 0.000001000.00000 55 D9 0.01511 0.00599 0.000001000.00000 56 D10 -0.00782 0.00045 0.000001000.00000 57 D11 -0.01928 0.00795 0.000001000.00000 58 D12 -0.00528 0.00331 0.000001000.00000 59 D13 0.00960 -0.01125 0.000001000.00000 60 D14 -0.00186 -0.00375 0.000001000.00000 61 D15 0.01214 -0.00839 0.000001000.00000 62 D16 0.05069 0.04237 0.000001000.00000 63 D17 0.16353 0.10836 0.000001000.00000 64 D18 -0.00657 0.00470 0.000001000.00000 65 D19 0.05043 0.02685 0.000001000.00000 66 D20 0.16326 0.09285 0.000001000.00000 67 D21 -0.00684 -0.01082 0.000001000.00000 68 D22 -0.00925 -0.02326 0.000001000.00000 69 D23 -0.00984 -0.00636 0.000001000.00000 70 D24 0.00700 -0.01963 0.000001000.00000 71 D25 -0.01616 -0.01247 0.000001000.00000 72 D26 -0.01675 0.00443 0.000001000.00000 73 D27 0.00009 -0.00884 0.000001000.00000 74 D28 -0.00069 -0.01988 0.000001000.00000 75 D29 -0.00128 -0.00298 0.000001000.00000 76 D30 0.01556 -0.01625 0.000001000.00000 77 D31 -0.06117 -0.06631 0.000001000.00000 78 D32 -0.05790 -0.04604 0.000001000.00000 79 D33 0.00028 -0.00469 0.000001000.00000 80 D34 0.00354 0.01558 0.000001000.00000 81 D35 -0.16444 -0.12304 0.000001000.00000 82 D36 -0.16117 -0.10277 0.000001000.00000 83 D37 -0.05364 -0.02597 0.000001000.00000 84 D38 0.00402 0.04415 0.000001000.00000 85 D39 -0.16609 -0.08242 0.000001000.00000 86 D40 -0.05274 -0.05189 0.000001000.00000 87 D41 0.00492 0.01823 0.000001000.00000 88 D42 -0.16518 -0.10833 0.000001000.00000 RFO step: Lambda0=3.417178976D-05 Lambda=-9.44324903D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.08518760 RMS(Int)= 0.00339810 Iteration 2 RMS(Cart)= 0.00399421 RMS(Int)= 0.00066626 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00066623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64294 -0.01096 0.00000 -0.02525 -0.02553 2.61741 R2 3.79904 0.02157 0.00000 0.16745 0.16758 3.96661 R3 2.03300 -0.00022 0.00000 -0.00075 -0.00075 2.03225 R4 2.02848 -0.00051 0.00000 -0.00148 -0.00148 2.02699 R5 2.60250 0.00484 0.00000 0.01426 0.01417 2.61668 R6 2.04488 -0.00470 0.00000 -0.01749 -0.01749 2.02739 R7 3.82811 0.01521 0.00000 0.15145 0.15125 3.97936 R8 2.02737 0.00077 0.00000 -0.00165 -0.00165 2.02572 R9 2.03180 0.00023 0.00000 0.00110 0.00110 2.03290 R10 2.64303 -0.00808 0.00000 -0.02715 -0.02703 2.61600 R11 2.03363 -0.00094 0.00000 -0.00483 -0.00483 2.02880 R12 2.03400 -0.00075 0.00000 -0.00062 -0.00062 2.03338 R13 2.61382 -0.00242 0.00000 0.00689 0.00726 2.62108 R14 2.04440 -0.00370 0.00000 -0.00669 -0.00669 2.03771 R15 2.03537 -0.00065 0.00000 -0.00077 -0.00077 2.03461 R16 2.02954 -0.00013 0.00000 -0.00222 -0.00222 2.02732 A1 1.84417 -0.00214 0.00000 -0.05528 -0.05754 1.78663 A2 2.04215 0.00152 0.00000 0.01521 0.01421 2.05636 A3 2.14105 -0.00499 0.00000 -0.03883 -0.03744 2.10360 A4 1.79398 0.00184 0.00000 -0.01933 -0.01863 1.77536 A5 1.51014 0.00623 0.00000 0.11395 0.11502 1.62516 A6 1.98946 0.00052 0.00000 0.00553 0.00486 1.99432 A7 2.08735 -0.00112 0.00000 -0.02311 -0.02393 2.06342 A8 2.05270 -0.00088 0.00000 0.01635 0.01645 2.06915 A9 2.04148 0.00141 0.00000 0.01229 0.01272 2.05420 A10 1.78665 0.00275 0.00000 -0.01345 -0.01514 1.77151 A11 2.12222 -0.00016 0.00000 0.03185 0.03112 2.15333 A12 2.05254 -0.00210 0.00000 -0.03139 -0.03109 2.02145 A13 1.74993 -0.00077 0.00000 -0.05417 -0.05232 1.69761 A14 1.60987 0.00211 0.00000 0.04277 0.04298 1.65285 A15 1.99705 0.00021 0.00000 0.01252 0.01302 2.01007 A16 1.80743 0.00311 0.00000 -0.02096 -0.02291 1.78452 A17 1.66161 -0.00517 0.00000 -0.04378 -0.04295 1.61867 A18 1.79292 0.00168 0.00000 0.02365 0.02458 1.81750 A19 2.07398 0.00118 0.00000 0.01891 0.01796 2.09193 A20 2.03839 -0.00085 0.00000 0.00072 0.00118 2.03957 A21 1.99992 -0.00016 0.00000 0.00566 0.00552 2.00544 A22 2.10706 -0.00460 0.00000 -0.03649 -0.03754 2.06952 A23 2.04248 0.00123 0.00000 0.02734 0.02774 2.07023 A24 2.02703 0.00257 0.00000 0.01666 0.01716 2.04419 A25 1.76038 0.00625 0.00000 0.01628 0.01502 1.77540 A26 1.70408 -0.00413 0.00000 -0.02319 -0.02308 1.68100 A27 1.70427 0.00144 0.00000 0.01063 0.01100 1.71527 A28 2.04248 -0.00086 0.00000 -0.02870 -0.02860 2.01387 A29 2.12875 -0.00218 0.00000 0.01491 0.01493 2.14368 A30 1.99243 0.00101 0.00000 0.01102 0.01104 2.00347 D1 0.99697 -0.00262 0.00000 0.00173 0.00147 0.99845 D2 -1.66173 -0.00172 0.00000 -0.01414 -0.01384 -1.67557 D3 2.98029 -0.00099 0.00000 -0.05175 -0.05258 2.92771 D4 0.32159 -0.00009 0.00000 -0.06762 -0.06789 0.25370 D5 -0.67905 -0.00714 0.00000 -0.08851 -0.08841 -0.76746 D6 2.94544 -0.00625 0.00000 -0.10438 -0.10372 2.84171 D7 0.24484 0.00017 0.00000 0.08452 0.08491 0.32975 D8 -1.84096 0.00065 0.00000 0.11731 0.11799 -1.72297 D9 2.42180 0.00018 0.00000 0.10863 0.10935 2.53115 D10 -1.90502 -0.00147 0.00000 0.10175 0.10130 -1.80372 D11 2.29236 -0.00098 0.00000 0.13453 0.13438 2.42674 D12 0.27194 -0.00145 0.00000 0.12586 0.12574 0.39767 D13 2.39163 -0.00344 0.00000 0.07151 0.07073 2.46236 D14 0.30583 -0.00295 0.00000 0.10429 0.10381 0.40964 D15 -1.71459 -0.00342 0.00000 0.09562 0.09516 -1.61943 D16 -1.22248 0.00147 0.00000 -0.10975 -0.10876 -1.33124 D17 3.13339 0.00048 0.00000 -0.04620 -0.04499 3.08840 D18 0.50877 0.00485 0.00000 -0.07697 -0.07667 0.43211 D19 1.43924 -0.00004 0.00000 -0.09280 -0.09245 1.34679 D20 -0.48807 -0.00102 0.00000 -0.02925 -0.02869 -0.51676 D21 -3.11269 0.00335 0.00000 -0.06002 -0.06036 3.11014 D22 0.24486 -0.00171 0.00000 0.09453 0.09402 0.33888 D23 2.36257 -0.00142 0.00000 0.09446 0.09448 2.45704 D24 -1.88431 -0.00277 0.00000 0.09241 0.09214 -1.79217 D25 2.44025 -0.00114 0.00000 0.10247 0.10284 2.54309 D26 -1.72523 -0.00086 0.00000 0.10241 0.10330 -1.62193 D27 0.31109 -0.00221 0.00000 0.10036 0.10096 0.41204 D28 -1.83032 -0.00056 0.00000 0.11768 0.11736 -1.71297 D29 0.28739 -0.00028 0.00000 0.11761 0.11781 0.40520 D30 2.32370 -0.00163 0.00000 0.11556 0.11547 2.43917 D31 1.02953 -0.00499 0.00000 -0.04121 -0.04179 0.98773 D32 -1.61401 -0.00404 0.00000 -0.06291 -0.06314 -1.67715 D33 -0.78284 -0.00116 0.00000 0.01739 0.01772 -0.76512 D34 2.85680 -0.00021 0.00000 -0.00431 -0.00362 2.85318 D35 2.98541 -0.00135 0.00000 -0.02567 -0.02622 2.95919 D36 0.34187 -0.00040 0.00000 -0.04737 -0.04757 0.29430 D37 -1.25675 0.00399 0.00000 -0.06629 -0.06558 -1.32233 D38 0.56650 0.00248 0.00000 -0.09351 -0.09335 0.47315 D39 -3.11081 -0.00139 0.00000 -0.09663 -0.09628 3.07609 D40 1.39097 0.00271 0.00000 -0.04170 -0.04137 1.34961 D41 -3.06896 0.00120 0.00000 -0.06891 -0.06914 -3.13810 D42 -0.46309 -0.00266 0.00000 -0.07204 -0.07207 -0.53516 Item Value Threshold Converged? Maximum Force 0.021566 0.000450 NO RMS Force 0.004079 0.000300 NO Maximum Displacement 0.319297 0.001800 NO RMS Displacement 0.086085 0.001200 NO Predicted change in Energy=-5.552984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074334 3.001423 1.775106 2 6 0 -0.148388 1.639586 1.894340 3 6 0 0.049975 0.843439 0.778923 4 6 0 -1.677426 1.263956 -0.349612 5 6 0 -2.102505 2.461550 0.199419 6 6 0 -1.223149 3.534094 0.213449 7 1 0 -0.269110 3.637758 2.571133 8 1 0 -0.845893 1.296863 2.633959 9 1 0 -2.861572 2.438128 0.964941 10 1 0 -0.479165 3.531228 -0.564813 11 1 0 -1.499659 4.508198 0.567838 12 1 0 0.940150 3.368818 1.259413 13 1 0 -0.051959 -0.223609 0.790315 14 1 0 0.732520 1.229988 0.042731 15 1 0 -1.134930 1.263389 -1.276058 16 1 0 -2.308461 0.406490 -0.193541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385072 0.000000 3 C 2.376945 1.384685 0.000000 4 C 3.256053 2.741236 2.105787 0.000000 5 C 2.740963 2.714213 2.754501 1.384326 0.000000 6 C 2.099041 2.751303 3.029889 2.382631 1.387016 7 H 1.075423 2.113129 3.334973 4.018587 3.220222 8 H 2.118956 1.072851 2.109344 3.097454 2.977004 9 H 3.097291 2.977049 3.324868 2.123425 1.078312 10 H 2.462168 3.120121 3.051200 2.573454 2.088898 11 H 2.491048 3.437220 3.984518 3.376155 2.165161 12 H 1.072639 2.139694 2.720445 3.724394 3.347308 13 H 3.374403 2.167871 1.071967 2.480811 3.429865 14 H 2.563652 2.090986 1.075763 2.441910 3.094941 15 H 3.713850 3.341588 2.409004 1.073594 2.132797 16 H 4.035711 3.247413 2.588210 1.076016 2.102405 6 7 8 9 10 6 C 0.000000 7 H 2.545508 0.000000 8 H 3.317588 2.411725 0.000000 9 H 2.109576 3.277167 2.855007 0.000000 10 H 1.076667 3.144777 3.919058 3.034944 0.000000 11 H 1.072813 2.507012 3.874137 2.509520 1.810739 12 H 2.408573 1.804230 3.061425 3.925047 2.317031 13 H 3.978039 4.257772 2.518172 3.874179 4.014683 14 H 3.026993 3.632276 3.034851 3.902252 2.670766 15 H 2.717078 4.603058 3.920828 3.063231 2.465562 16 H 3.335483 4.716298 3.305544 2.403241 3.639801 11 12 13 14 15 11 H 0.000000 12 H 2.780132 0.000000 13 H 4.953315 3.756311 0.000000 14 H 4.000627 2.469417 1.813073 0.000000 15 H 3.749902 3.894535 2.766565 2.286413 0.000000 16 H 4.249454 4.630328 2.541023 3.159357 1.811986 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420243 0.794454 0.033186 2 6 0 -1.263287 -0.497231 -0.441511 3 6 0 -0.572820 -1.404381 0.344419 4 6 0 1.419691 -0.798234 0.033253 5 6 0 1.263332 0.494298 -0.437141 6 6 0 0.564396 1.403992 0.342447 7 1 0 -1.773870 1.542241 -0.654053 8 1 0 -1.266677 -0.657683 -1.502291 9 1 0 1.266082 0.659966 -1.502648 10 1 0 0.582886 1.213937 1.402046 11 1 0 0.452785 2.436264 0.072472 12 1 0 -1.694974 0.969749 1.055120 13 1 0 -0.443762 -2.435232 0.080214 14 1 0 -0.563877 -1.198101 1.400181 15 1 0 1.685045 -0.964896 1.060100 16 1 0 1.809961 -1.523635 -0.659056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6210954 3.8667106 2.5041916 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1488174973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990890 -0.002877 0.008512 -0.134375 Ang= -15.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724671. 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) = -231.594024769 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007466432 0.003278497 0.005469571 2 6 0.007636204 -0.005893630 -0.011644796 3 6 -0.000267793 -0.001084698 0.005457518 4 6 -0.009862265 -0.000483391 0.003353526 5 6 0.007396012 0.008971331 -0.001369759 6 6 -0.004971704 0.000025475 -0.001726210 7 1 0.002451543 0.001237484 0.000245368 8 1 0.002614405 -0.001200411 0.004396433 9 1 -0.002365802 -0.000032426 -0.005108105 10 1 0.001406458 0.004087179 0.001128643 11 1 -0.002593327 -0.000910489 0.001780510 12 1 -0.000102511 -0.001303777 -0.003188618 13 1 -0.000929329 -0.000686302 0.003367648 14 1 0.001480164 -0.004080588 -0.001187982 15 1 0.002499587 0.000455310 0.001124857 16 1 0.003074790 -0.002379565 -0.002098605 ------------------------------------------------------------------- Cartesian Forces: Max 0.011644796 RMS 0.004080503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007099318 RMS 0.002785149 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18494 -0.00149 0.00968 0.01464 0.01552 Eigenvalues --- 0.02102 0.02330 0.02434 0.02497 0.02611 Eigenvalues --- 0.03368 0.04038 0.04621 0.05405 0.05525 Eigenvalues --- 0.05780 0.06116 0.06670 0.06941 0.07054 Eigenvalues --- 0.07751 0.08414 0.09167 0.10845 0.13503 Eigenvalues --- 0.14564 0.20088 0.27700 0.32597 0.32812 Eigenvalues --- 0.34918 0.35063 0.35250 0.35476 0.35706 Eigenvalues --- 0.35885 0.35903 0.36022 0.38297 0.40098 Eigenvalues --- 0.43924 0.790011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60007 -0.52905 -0.24000 -0.23660 0.21960 R1 D35 A25 D42 D17 1 0.19535 -0.12371 0.12303 -0.11180 0.11039 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05267 0.19535 0.00177 -0.18494 2 R2 -0.58091 -0.52905 -0.00127 -0.00149 3 R3 0.00455 -0.00345 -0.00136 0.00968 4 R4 0.00342 -0.00323 -0.00298 0.01464 5 R5 -0.05291 -0.23660 0.00378 0.01552 6 R6 0.00001 -0.00190 -0.00059 0.02102 7 R7 0.58100 0.60007 -0.00417 0.02330 8 R8 -0.00453 0.00095 -0.00007 0.02434 9 R9 -0.00341 0.00510 -0.00258 0.02497 10 R10 -0.05306 -0.24000 0.00002 0.02611 11 R11 -0.00341 0.00305 -0.00365 0.03368 12 R12 -0.00454 0.00102 -0.00378 0.04038 13 R13 0.05361 0.21960 0.00060 0.04621 14 R14 0.00000 0.00376 -0.00073 0.05405 15 R15 0.00342 -0.00426 -0.00013 0.05525 16 R16 0.00455 -0.00385 -0.00044 0.05780 17 A1 0.10585 0.06287 -0.00026 0.06116 18 A2 -0.03766 -0.02015 -0.00090 0.06670 19 A3 -0.02194 -0.03971 0.00156 0.06941 20 A4 0.04225 -0.00538 0.00059 0.07054 21 A5 0.00325 0.05273 -0.00340 0.07751 22 A6 -0.02221 0.00061 -0.00404 0.08414 23 A7 -0.02176 -0.00534 -0.00250 0.09167 24 A8 0.00178 -0.01253 -0.00034 0.10845 25 A9 0.01914 0.01214 0.00918 0.13503 26 A10 -0.10936 -0.09055 -0.00105 0.14564 27 A11 0.04283 0.04557 0.00606 0.20088 28 A12 0.00939 0.00818 -0.00087 0.27700 29 A13 -0.03780 -0.01389 0.00252 0.32597 30 A14 -0.00309 0.00576 0.00650 0.32812 31 A15 0.01990 -0.00674 0.00047 0.34918 32 A16 -0.10689 -0.07956 -0.00025 0.35063 33 A17 -0.00373 -0.02399 0.00002 0.35250 34 A18 -0.04331 -0.01520 0.00035 0.35476 35 A19 0.02194 0.03937 0.00071 0.35706 36 A20 0.04191 0.03218 0.00107 0.35885 37 A21 0.02384 -0.00393 0.00012 0.35903 38 A22 0.02184 0.01085 0.00051 0.36022 39 A23 -0.00210 -0.01955 -0.00487 0.38297 40 A24 -0.01877 0.00049 -0.00535 0.40098 41 A25 0.11014 0.12303 0.00881 0.43924 42 A26 0.00296 0.01532 0.01606 0.79001 43 A27 0.03888 -0.01783 0.000001000.00000 44 A28 -0.01234 -0.03859 0.000001000.00000 45 A29 -0.04622 -0.02956 0.000001000.00000 46 A30 -0.02223 0.00468 0.000001000.00000 47 D1 0.06369 0.05898 0.000001000.00000 48 D2 0.06046 0.06873 0.000001000.00000 49 D3 0.16691 0.08436 0.000001000.00000 50 D4 0.16368 0.09411 0.000001000.00000 51 D5 -0.00099 -0.03183 0.000001000.00000 52 D6 -0.00422 -0.02208 0.000001000.00000 53 D7 0.01350 0.00719 0.000001000.00000 54 D8 -0.00014 0.01443 0.000001000.00000 55 D9 0.01451 0.00977 0.000001000.00000 56 D10 -0.00240 0.00721 0.000001000.00000 57 D11 -0.01604 0.01444 0.000001000.00000 58 D12 -0.00140 0.00979 0.000001000.00000 59 D13 0.01298 -0.00606 0.000001000.00000 60 D14 -0.00066 0.00117 0.000001000.00000 61 D15 0.01399 -0.00348 0.000001000.00000 62 D16 0.05536 0.04368 0.000001000.00000 63 D17 0.16756 0.11039 0.000001000.00000 64 D18 -0.00361 0.00454 0.000001000.00000 65 D19 0.05402 0.02743 0.000001000.00000 66 D20 0.16622 0.09414 0.000001000.00000 67 D21 -0.00496 -0.01171 0.000001000.00000 68 D22 -0.01403 -0.02411 0.000001000.00000 69 D23 -0.01239 -0.00493 0.000001000.00000 70 D24 0.00366 -0.01909 0.000001000.00000 71 D25 -0.01510 -0.00819 0.000001000.00000 72 D26 -0.01346 0.01099 0.000001000.00000 73 D27 0.00259 -0.00318 0.000001000.00000 74 D28 -0.00120 -0.01616 0.000001000.00000 75 D29 0.00044 0.00302 0.000001000.00000 76 D30 0.01649 -0.01114 0.000001000.00000 77 D31 -0.06302 -0.06876 0.000001000.00000 78 D32 -0.06010 -0.05048 0.000001000.00000 79 D33 0.00095 -0.00324 0.000001000.00000 80 D34 0.00387 0.01504 0.000001000.00000 81 D35 -0.16507 -0.12371 0.000001000.00000 82 D36 -0.16215 -0.10543 0.000001000.00000 83 D37 -0.05503 -0.03176 0.000001000.00000 84 D38 0.00325 0.03922 0.000001000.00000 85 D39 -0.16654 -0.08830 0.000001000.00000 86 D40 -0.05360 -0.05526 0.000001000.00000 87 D41 0.00468 0.01571 0.000001000.00000 88 D42 -0.16511 -0.11180 0.000001000.00000 RFO step: Lambda0=1.698293186D-05 Lambda=-5.21962354D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11006184 RMS(Int)= 0.00585309 Iteration 2 RMS(Cart)= 0.00666126 RMS(Int)= 0.00138367 Iteration 3 RMS(Cart)= 0.00001889 RMS(Int)= 0.00138356 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61741 0.00603 0.00000 0.00551 0.00491 2.62232 R2 3.96661 0.00312 0.00000 -0.10550 -0.10556 3.86106 R3 2.03225 0.00013 0.00000 -0.00045 -0.00045 2.03181 R4 2.02699 0.00100 0.00000 0.00372 0.00372 2.03072 R5 2.61668 -0.00490 0.00000 0.01014 0.01062 2.62729 R6 2.02739 0.00171 0.00000 0.00663 0.00663 2.03402 R7 3.97936 0.00487 0.00000 -0.12428 -0.12442 3.85494 R8 2.02572 0.00081 0.00000 0.00360 0.00360 2.02932 R9 2.03290 0.00029 0.00000 -0.00011 -0.00011 2.03278 R10 2.61600 0.00489 0.00000 0.01240 0.01205 2.62805 R11 2.02880 0.00029 0.00000 0.00278 0.00278 2.03158 R12 2.03338 -0.00021 0.00000 -0.00065 -0.00065 2.03273 R13 2.62108 -0.00338 0.00000 0.00757 0.00831 2.62939 R14 2.03771 -0.00196 0.00000 0.00520 0.00520 2.04292 R15 2.03461 0.00015 0.00000 -0.00147 -0.00147 2.03313 R16 2.02732 0.00043 0.00000 0.00268 0.00268 2.03000 A1 1.78663 0.00300 0.00000 0.03119 0.02619 1.81282 A2 2.05636 -0.00029 0.00000 0.01673 0.01756 2.07392 A3 2.10360 -0.00048 0.00000 -0.03682 -0.03763 2.06598 A4 1.77536 0.00121 0.00000 -0.01217 -0.01045 1.76490 A5 1.62516 -0.00379 0.00000 0.03689 0.03928 1.66445 A6 1.99432 0.00046 0.00000 -0.01133 -0.01213 1.98220 A7 2.06342 0.00710 0.00000 -0.00257 -0.00537 2.05805 A8 2.06915 -0.00527 0.00000 -0.00824 -0.00806 2.06109 A9 2.05420 -0.00164 0.00000 -0.00857 -0.00766 2.04654 A10 1.77151 -0.00177 0.00000 0.03941 0.03582 1.80734 A11 2.15333 -0.00182 0.00000 -0.04133 -0.04201 2.11133 A12 2.02145 0.00189 0.00000 0.01933 0.01842 2.03988 A13 1.69761 0.00520 0.00000 0.01438 0.01763 1.71523 A14 1.65285 -0.00264 0.00000 0.02508 0.02438 1.67723 A15 2.01007 -0.00051 0.00000 -0.01432 -0.01548 1.99459 A16 1.78452 0.00260 0.00000 0.04072 0.03570 1.82022 A17 1.61867 -0.00392 0.00000 0.03903 0.04133 1.65999 A18 1.81750 -0.00088 0.00000 -0.04133 -0.03967 1.77783 A19 2.09193 0.00029 0.00000 -0.02654 -0.02766 2.06427 A20 2.03957 0.00117 0.00000 0.01785 0.01937 2.05894 A21 2.00544 -0.00037 0.00000 -0.01527 -0.01550 1.98994 A22 2.06952 0.00701 0.00000 -0.01440 -0.01693 2.05259 A23 2.07023 -0.00569 0.00000 -0.00730 -0.00742 2.06281 A24 2.04419 -0.00110 0.00000 -0.00010 0.00057 2.04476 A25 1.77540 -0.00177 0.00000 0.04021 0.03728 1.81269 A26 1.68100 -0.00361 0.00000 0.01087 0.00991 1.69091 A27 1.71527 0.00428 0.00000 0.00428 0.00714 1.72241 A28 2.01387 0.00267 0.00000 0.02246 0.02215 2.03602 A29 2.14368 -0.00170 0.00000 -0.04050 -0.04074 2.10294 A30 2.00347 -0.00051 0.00000 -0.01038 -0.01093 1.99254 D1 0.99845 -0.00254 0.00000 0.05055 0.04930 1.04775 D2 -1.67557 -0.00254 0.00000 0.09682 0.09658 -1.57899 D3 2.92771 0.00074 0.00000 0.06318 0.06194 2.98965 D4 0.25370 0.00074 0.00000 0.10945 0.10922 0.36292 D5 -0.76746 0.00028 0.00000 -0.00166 -0.00083 -0.76829 D6 2.84171 0.00028 0.00000 0.04461 0.04645 2.88816 D7 0.32975 0.00042 0.00000 -0.14854 -0.14847 0.18129 D8 -1.72297 -0.00092 0.00000 -0.18463 -0.18462 -1.90759 D9 2.53115 -0.00045 0.00000 -0.17714 -0.17699 2.35416 D10 -1.80372 -0.00089 0.00000 -0.17404 -0.17376 -1.97748 D11 2.42674 -0.00222 0.00000 -0.21013 -0.20991 2.21684 D12 0.39767 -0.00175 0.00000 -0.20264 -0.20228 0.19540 D13 2.46236 -0.00059 0.00000 -0.16983 -0.16951 2.29285 D14 0.40964 -0.00192 0.00000 -0.20592 -0.20566 0.20398 D15 -1.61943 -0.00145 0.00000 -0.19843 -0.19803 -1.81746 D16 -1.33124 0.00663 0.00000 0.09851 0.10024 -1.23100 D17 3.08840 0.00212 0.00000 0.06776 0.07006 -3.12472 D18 0.43211 0.00322 0.00000 0.15420 0.15488 0.58698 D19 1.34679 0.00563 0.00000 0.05271 0.05324 1.40003 D20 -0.51676 0.00112 0.00000 0.02196 0.02306 -0.49369 D21 3.11014 0.00222 0.00000 0.10840 0.10788 -3.06517 D22 0.33888 0.00010 0.00000 -0.15740 -0.15758 0.18130 D23 2.45704 -0.00023 0.00000 -0.16629 -0.16563 2.29141 D24 -1.79217 -0.00196 0.00000 -0.17776 -0.17733 -1.96949 D25 2.54309 -0.00059 0.00000 -0.18436 -0.18453 2.35856 D26 -1.62193 -0.00091 0.00000 -0.19325 -0.19259 -1.81452 D27 0.41204 -0.00265 0.00000 -0.20472 -0.20428 0.20776 D28 -1.71297 -0.00079 0.00000 -0.19217 -0.19254 -1.90550 D29 0.40520 -0.00112 0.00000 -0.20106 -0.20059 0.20460 D30 2.43917 -0.00286 0.00000 -0.21253 -0.21229 2.22688 D31 0.98773 -0.00228 0.00000 0.05191 0.05104 1.03878 D32 -1.67715 -0.00246 0.00000 0.10086 0.10074 -1.57641 D33 -0.76512 0.00070 0.00000 -0.01159 -0.01069 -0.77581 D34 2.85318 0.00052 0.00000 0.03737 0.03901 2.89219 D35 2.95919 -0.00115 0.00000 0.03615 0.03525 2.99444 D36 0.29430 -0.00132 0.00000 0.08511 0.08495 0.37925 D37 -1.32233 0.00614 0.00000 0.09930 0.10111 -1.22122 D38 0.47315 0.00189 0.00000 0.14053 0.14146 0.61461 D39 3.07609 0.00278 0.00000 0.08122 0.08323 -3.12386 D40 1.34961 0.00503 0.00000 0.04919 0.04984 1.39944 D41 -3.13810 0.00078 0.00000 0.09042 0.09018 -3.04792 D42 -0.53516 0.00167 0.00000 0.03112 0.03195 -0.50321 Item Value Threshold Converged? Maximum Force 0.007099 0.000450 NO RMS Force 0.002785 0.000300 NO Maximum Displacement 0.339711 0.001800 NO RMS Displacement 0.109555 0.001200 NO Predicted change in Energy=-4.341260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097494 3.011538 1.697050 2 6 0 -0.147258 1.660689 1.899385 3 6 0 -0.011354 0.804567 0.812403 4 6 0 -1.598904 1.284338 -0.375405 5 6 0 -2.112437 2.446191 0.190672 6 6 0 -1.268647 3.549254 0.276094 7 1 0 -0.138380 3.704745 2.484357 8 1 0 -0.855560 1.382374 2.660567 9 1 0 -2.877246 2.350134 0.948659 10 1 0 -0.569306 3.685566 -0.530054 11 1 0 -1.612246 4.465255 0.719778 12 1 0 0.959021 3.293570 1.119979 13 1 0 -0.203744 -0.247405 0.910087 14 1 0 0.748755 1.050221 0.091969 15 1 0 -1.020899 1.369935 -1.277820 16 1 0 -2.194526 0.390328 -0.320178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387673 0.000000 3 C 2.380162 1.390304 0.000000 4 C 3.186856 2.724626 2.039947 0.000000 5 C 2.733603 2.720044 2.737888 1.390705 0.000000 6 C 2.043183 2.731165 3.066223 2.379782 1.391411 7 H 1.075187 2.126132 3.350015 4.021162 3.277477 8 H 2.119163 1.076359 2.112405 3.127187 2.968472 9 H 3.137932 2.971876 3.258939 2.126788 1.081066 10 H 2.420522 3.190677 3.227020 2.617228 2.106360 11 H 2.447767 3.376870 3.996507 3.364199 2.146337 12 H 1.074608 2.120761 2.689121 3.579967 3.318964 13 H 3.366120 2.150052 1.073871 2.438278 3.378776 14 H 2.616713 2.107668 1.075703 2.405151 3.185105 15 H 3.577081 3.307933 2.389112 1.075067 2.122793 16 H 4.024090 3.275910 2.494108 1.075672 2.119971 6 7 8 9 10 6 C 0.000000 7 H 2.485580 0.000000 8 H 3.248341 2.436966 0.000000 9 H 2.116086 3.419755 2.820355 0.000000 10 H 1.075887 3.045117 3.945465 3.049026 0.000000 11 H 1.074232 2.421651 3.720670 2.475145 1.804916 12 H 2.395835 1.798578 3.052669 3.954285 2.282992 13 H 3.993818 4.254655 2.478956 3.727776 4.204271 14 H 3.216983 3.681987 3.046613 3.946083 3.011517 15 H 2.688021 4.514881 3.941875 3.060069 2.474921 16 H 3.345385 4.804010 3.414941 2.432467 3.680215 11 12 13 14 15 11 H 0.000000 12 H 2.853843 0.000000 13 H 4.922322 3.732905 0.000000 14 H 4.198919 2.476617 1.805659 0.000000 15 H 3.731098 3.656487 2.840857 2.260578 0.000000 16 H 4.245655 4.521916 2.425586 3.044376 1.803915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334409 0.874083 0.106377 2 6 0 -1.296888 -0.400104 -0.441962 3 6 0 -0.637277 -1.395834 0.269643 4 6 0 1.328772 -0.876207 0.108331 5 6 0 1.302238 0.401882 -0.439249 6 6 0 0.634534 1.394186 0.271758 7 1 0 -1.713519 1.684248 -0.490224 8 1 0 -1.316642 -0.491208 -1.514277 9 1 0 1.325003 0.496775 -1.515902 10 1 0 0.692238 1.340976 1.344778 11 1 0 0.571395 2.393931 -0.116181 12 1 0 -1.552800 0.972979 1.153901 13 1 0 -0.565132 -2.395386 -0.116220 14 1 0 -0.683032 -1.338177 1.342825 15 1 0 1.540703 -0.976410 1.157528 16 1 0 1.719965 -1.675762 -0.495615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5990587 3.9689266 2.5156532 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7488227008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 -0.000575 0.000234 0.030597 Ang= -3.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724747. 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) = -231.597053976 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001990867 0.000205501 0.009294139 2 6 0.001603049 -0.002220988 -0.011277892 3 6 0.002701372 -0.004200631 0.008137164 4 6 -0.012454883 -0.000109728 -0.001353455 5 6 0.011651525 0.004231031 0.001501133 6 6 -0.012037445 0.003361944 -0.003229282 7 1 0.000760879 -0.000271203 0.000689236 8 1 0.003876940 -0.000666012 0.002762601 9 1 -0.000799029 0.000790335 -0.006179971 10 1 0.001888143 0.000927546 0.001370003 11 1 -0.001394492 -0.000188175 0.000095475 12 1 -0.001458791 0.000276437 -0.003323375 13 1 0.000416234 -0.000234953 0.002266650 14 1 -0.000132879 -0.001116696 -0.000974062 15 1 0.002588768 -0.000185319 0.001461347 16 1 0.000799741 -0.000599090 -0.001239712 ------------------------------------------------------------------- Cartesian Forces: Max 0.012454883 RMS 0.004330042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008613775 RMS 0.002642210 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18498 0.00473 0.00985 0.01408 0.01592 Eigenvalues --- 0.02092 0.02279 0.02403 0.02460 0.02647 Eigenvalues --- 0.03319 0.04105 0.04613 0.05401 0.05507 Eigenvalues --- 0.05751 0.06091 0.06623 0.06830 0.07129 Eigenvalues --- 0.07752 0.08743 0.09271 0.10588 0.13348 Eigenvalues --- 0.14562 0.20578 0.27658 0.32583 0.32903 Eigenvalues --- 0.34918 0.35063 0.35252 0.35478 0.35713 Eigenvalues --- 0.35890 0.35904 0.36023 0.38635 0.40385 Eigenvalues --- 0.44251 0.785501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60082 -0.53132 -0.24030 -0.23567 0.21772 R1 D35 A25 D42 D17 1 0.19692 -0.12514 0.11959 -0.10827 0.10821 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05268 0.19692 0.00045 -0.18498 2 R2 -0.58236 -0.53132 -0.00005 0.00473 3 R3 0.00452 -0.00340 0.00096 0.00985 4 R4 0.00339 -0.00314 -0.00015 0.01408 5 R5 -0.05242 -0.23567 0.00039 0.01592 6 R6 -0.00002 -0.00166 -0.00040 0.02092 7 R7 0.58127 0.60082 0.00097 0.02279 8 R8 -0.00456 0.00106 -0.00106 0.02403 9 R9 -0.00343 0.00520 0.00076 0.02460 10 R10 -0.05300 -0.24030 0.00043 0.02647 11 R11 -0.00343 0.00302 -0.00246 0.03319 12 R12 -0.00456 0.00105 -0.00156 0.04105 13 R13 0.05268 0.21772 0.00009 0.04613 14 R14 -0.00001 0.00335 0.00022 0.05401 15 R15 0.00339 -0.00419 0.00014 0.05507 16 R16 0.00452 -0.00377 0.00021 0.05751 17 A1 0.10813 0.06655 -0.00039 0.06091 18 A2 -0.04321 -0.02480 -0.00078 0.06623 19 A3 -0.02412 -0.04177 0.00006 0.06830 20 A4 0.04102 -0.00444 -0.00069 0.07129 21 A5 0.00365 0.05267 -0.00054 0.07752 22 A6 -0.02475 -0.00118 -0.00238 0.08743 23 A7 -0.01203 0.00375 0.00245 0.09271 24 A8 -0.00257 -0.01603 -0.00021 0.10588 25 A9 0.01392 0.00667 0.00430 0.13348 26 A10 -0.10894 -0.08937 -0.00184 0.14562 27 A11 0.04518 0.04633 0.00470 0.20578 28 A12 0.01709 0.01333 -0.00083 0.27658 29 A13 -0.04048 -0.01657 0.00187 0.32583 30 A14 -0.00276 0.00796 0.00485 0.32903 31 A15 0.02311 -0.00501 -0.00010 0.34918 32 A16 -0.10813 -0.08056 -0.00014 0.35063 33 A17 -0.00407 -0.02561 0.00000 0.35252 34 A18 -0.04204 -0.01471 0.00036 0.35478 35 A19 0.02443 0.04280 0.00057 0.35713 36 A20 0.04493 0.03410 0.00057 0.35890 37 A21 0.02550 -0.00346 0.00025 0.35904 38 A22 0.01187 0.00139 0.00025 0.36023 39 A23 0.00226 -0.01590 -0.00408 0.38635 40 A24 -0.01371 0.00468 -0.00246 0.40385 41 A25 0.11012 0.11959 0.00721 0.44251 42 A26 0.00220 0.01517 0.02100 0.78550 43 A27 0.04099 -0.01327 0.000001000.00000 44 A28 -0.01873 -0.04405 0.000001000.00000 45 A29 -0.04690 -0.02935 0.000001000.00000 46 A30 -0.02436 0.00235 0.000001000.00000 47 D1 0.06106 0.05471 0.000001000.00000 48 D2 0.05833 0.06405 0.000001000.00000 49 D3 0.16539 0.08302 0.000001000.00000 50 D4 0.16266 0.09236 0.000001000.00000 51 D5 -0.00081 -0.03345 0.000001000.00000 52 D6 -0.00354 -0.02412 0.000001000.00000 53 D7 0.00789 0.00195 0.000001000.00000 54 D8 -0.00368 0.01019 0.000001000.00000 55 D9 0.01245 0.00706 0.000001000.00000 56 D10 -0.00524 0.00459 0.000001000.00000 57 D11 -0.01681 0.01282 0.000001000.00000 58 D12 -0.00068 0.00970 0.000001000.00000 59 D13 0.01141 -0.00710 0.000001000.00000 60 D14 -0.00016 0.00113 0.000001000.00000 61 D15 0.01597 -0.00200 0.000001000.00000 62 D16 0.05806 0.04477 0.000001000.00000 63 D17 0.16591 0.10821 0.000001000.00000 64 D18 -0.00234 0.00705 0.000001000.00000 65 D19 0.05598 0.02881 0.000001000.00000 66 D20 0.16383 0.09225 0.000001000.00000 67 D21 -0.00442 -0.00891 0.000001000.00000 68 D22 -0.00766 -0.01944 0.000001000.00000 69 D23 -0.01086 -0.00357 0.000001000.00000 70 D24 0.00611 -0.01722 0.000001000.00000 71 D25 -0.01211 -0.00648 0.000001000.00000 72 D26 -0.01532 0.00938 0.000001000.00000 73 D27 0.00165 -0.00427 0.000001000.00000 74 D28 0.00343 -0.01307 0.000001000.00000 75 D29 0.00022 0.00279 0.000001000.00000 76 D30 0.01719 -0.01085 0.000001000.00000 77 D31 -0.06226 -0.06923 0.000001000.00000 78 D32 -0.05893 -0.05136 0.000001000.00000 79 D33 -0.00026 -0.00564 0.000001000.00000 80 D34 0.00307 0.01224 0.000001000.00000 81 D35 -0.16521 -0.12514 0.000001000.00000 82 D36 -0.16189 -0.10726 0.000001000.00000 83 D37 -0.05705 -0.02990 0.000001000.00000 84 D38 0.00288 0.04102 0.000001000.00000 85 D39 -0.16446 -0.08435 0.000001000.00000 86 D40 -0.05560 -0.05383 0.000001000.00000 87 D41 0.00432 0.01710 0.000001000.00000 88 D42 -0.16302 -0.10827 0.000001000.00000 RFO step: Lambda0=1.072586345D-06 Lambda=-1.67699795D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02084785 RMS(Int)= 0.00037564 Iteration 2 RMS(Cart)= 0.00035082 RMS(Int)= 0.00017986 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62232 0.00304 0.00000 0.01724 0.01719 2.63951 R2 3.86106 0.00680 0.00000 -0.01341 -0.01337 3.84768 R3 2.03181 0.00016 0.00000 0.00045 0.00045 2.03226 R4 2.03072 0.00069 0.00000 0.00139 0.00139 2.03211 R5 2.62729 -0.00371 0.00000 0.00225 0.00209 2.62938 R6 2.03402 -0.00043 0.00000 0.01061 0.01061 2.04464 R7 3.85494 0.00715 0.00000 -0.01664 -0.01665 3.83829 R8 2.02932 0.00036 0.00000 0.00210 0.00210 2.03142 R9 2.03278 0.00030 0.00000 0.00119 0.00119 2.03397 R10 2.62805 0.00166 0.00000 -0.00229 -0.00214 2.62591 R11 2.03158 0.00015 0.00000 -0.00030 -0.00030 2.03128 R12 2.03273 -0.00001 0.00000 -0.00165 -0.00165 2.03108 R13 2.62939 -0.00390 0.00000 -0.01268 -0.01264 2.61674 R14 2.04292 -0.00384 0.00000 -0.00092 -0.00092 2.04200 R15 2.03313 0.00032 0.00000 0.00092 0.00092 2.03406 R16 2.03000 0.00033 0.00000 0.00069 0.00069 2.03070 A1 1.81282 0.00121 0.00000 0.02890 0.02882 1.84164 A2 2.07392 -0.00100 0.00000 -0.01136 -0.01173 2.06219 A3 2.06598 0.00092 0.00000 -0.00541 -0.00527 2.06071 A4 1.76490 0.00196 0.00000 0.00900 0.00915 1.77405 A5 1.66445 -0.00418 0.00000 -0.01708 -0.01700 1.64744 A6 1.98220 0.00062 0.00000 0.00386 0.00381 1.98601 A7 2.05805 0.00761 0.00000 -0.00271 -0.00285 2.05520 A8 2.06109 -0.00465 0.00000 -0.00386 -0.00379 2.05730 A9 2.04654 -0.00220 0.00000 0.00550 0.00553 2.05207 A10 1.80734 -0.00138 0.00000 0.00885 0.00867 1.81601 A11 2.11133 -0.00130 0.00000 -0.01632 -0.01661 2.09472 A12 2.03988 0.00118 0.00000 -0.00246 -0.00256 2.03732 A13 1.71523 0.00470 0.00000 0.02935 0.02957 1.74480 A14 1.67723 -0.00304 0.00000 -0.00643 -0.00631 1.67092 A15 1.99459 -0.00006 0.00000 0.00137 0.00120 1.99579 A16 1.82022 0.00068 0.00000 -0.00305 -0.00270 1.81752 A17 1.65999 -0.00363 0.00000 -0.03089 -0.03090 1.62910 A18 1.77783 0.00121 0.00000 -0.02124 -0.02119 1.75664 A19 2.06427 0.00056 0.00000 0.02327 0.02287 2.08714 A20 2.05894 0.00043 0.00000 0.01377 0.01336 2.07229 A21 1.98994 -0.00004 0.00000 -0.00479 -0.00572 1.98421 A22 2.05259 0.00861 0.00000 0.03208 0.03203 2.08461 A23 2.06281 -0.00526 0.00000 -0.01672 -0.01687 2.04594 A24 2.04476 -0.00235 0.00000 -0.00291 -0.00305 2.04171 A25 1.81269 -0.00181 0.00000 -0.02349 -0.02342 1.78927 A26 1.69091 -0.00373 0.00000 -0.01519 -0.01491 1.67600 A27 1.72241 0.00414 0.00000 0.02112 0.02101 1.74342 A28 2.03602 0.00151 0.00000 0.01992 0.01959 2.05562 A29 2.10294 -0.00059 0.00000 -0.00634 -0.00620 2.09674 A30 1.99254 -0.00018 0.00000 -0.00345 -0.00340 1.98913 D1 1.04775 -0.00238 0.00000 -0.02675 -0.02679 1.02095 D2 -1.57899 -0.00327 0.00000 -0.02621 -0.02620 -1.60519 D3 2.98965 0.00040 0.00000 -0.00120 -0.00138 2.98827 D4 0.36292 -0.00049 0.00000 -0.00067 -0.00079 0.36213 D5 -0.76829 0.00154 0.00000 -0.02199 -0.02200 -0.79029 D6 2.88816 0.00065 0.00000 -0.02145 -0.02140 2.86676 D7 0.18129 -0.00053 0.00000 -0.00573 -0.00555 0.17573 D8 -1.90759 -0.00031 0.00000 -0.01506 -0.01512 -1.92270 D9 2.35416 -0.00014 0.00000 -0.01243 -0.01237 2.34178 D10 -1.97748 -0.00075 0.00000 -0.00860 -0.00863 -1.98611 D11 2.21684 -0.00054 0.00000 -0.01794 -0.01819 2.19865 D12 0.19540 -0.00036 0.00000 -0.01531 -0.01545 0.17995 D13 2.29285 -0.00068 0.00000 -0.00991 -0.00985 2.28301 D14 0.20398 -0.00047 0.00000 -0.01924 -0.01941 0.18457 D15 -1.81746 -0.00029 0.00000 -0.01661 -0.01667 -1.83413 D16 -1.23100 0.00508 0.00000 0.03486 0.03482 -1.19618 D17 -3.12472 0.00077 0.00000 -0.00078 -0.00057 -3.12530 D18 0.58698 0.00112 0.00000 0.03149 0.03144 0.61842 D19 1.40003 0.00520 0.00000 0.03159 0.03149 1.43152 D20 -0.49369 0.00089 0.00000 -0.00405 -0.00391 -0.49760 D21 -3.06517 0.00124 0.00000 0.02822 0.02810 -3.03707 D22 0.18130 0.00020 0.00000 0.00805 0.00790 0.18920 D23 2.29141 -0.00030 0.00000 0.02119 0.02094 2.31235 D24 -1.96949 -0.00111 0.00000 0.00338 0.00339 -1.96610 D25 2.35856 0.00016 0.00000 0.00497 0.00503 2.36359 D26 -1.81452 -0.00034 0.00000 0.01811 0.01807 -1.79645 D27 0.20776 -0.00114 0.00000 0.00030 0.00052 0.20829 D28 -1.90550 0.00033 0.00000 0.01054 0.01053 -1.89498 D29 0.20460 -0.00017 0.00000 0.02368 0.02356 0.22817 D30 2.22688 -0.00097 0.00000 0.00587 0.00602 2.23290 D31 1.03878 -0.00208 0.00000 0.00905 0.00886 1.04764 D32 -1.57641 -0.00335 0.00000 -0.01462 -0.01470 -1.59112 D33 -0.77581 0.00164 0.00000 0.03885 0.03895 -0.73685 D34 2.89219 0.00037 0.00000 0.01519 0.01539 2.90758 D35 2.99444 0.00009 0.00000 -0.01247 -0.01268 2.98176 D36 0.37925 -0.00118 0.00000 -0.03613 -0.03624 0.34300 D37 -1.22122 0.00476 0.00000 0.00208 0.00199 -1.21922 D38 0.61461 -0.00013 0.00000 -0.02192 -0.02219 0.59242 D39 -3.12386 0.00114 0.00000 -0.00474 -0.00492 -3.12878 D40 1.39944 0.00510 0.00000 0.02117 0.02128 1.42072 D41 -3.04792 0.00020 0.00000 -0.00284 -0.00291 -3.05082 D42 -0.50321 0.00148 0.00000 0.01434 0.01436 -0.48884 Item Value Threshold Converged? Maximum Force 0.008614 0.000450 NO RMS Force 0.002642 0.000300 NO Maximum Displacement 0.077788 0.001800 NO RMS Displacement 0.020858 0.001200 NO Predicted change in Energy=-8.586668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081563 3.010166 1.686401 2 6 0 -0.141429 1.647595 1.897679 3 6 0 -0.024318 0.794718 0.804562 4 6 0 -1.600967 1.288206 -0.377031 5 6 0 -2.093288 2.459469 0.185703 6 6 0 -1.271684 3.570752 0.272120 7 1 0 -0.145850 3.691649 2.486653 8 1 0 -0.828930 1.363362 2.683315 9 1 0 -2.865566 2.361267 0.935101 10 1 0 -0.554388 3.726729 -0.515118 11 1 0 -1.637124 4.478642 0.715914 12 1 0 0.936456 3.298206 1.101118 13 1 0 -0.202892 -0.258712 0.922797 14 1 0 0.733464 1.037789 0.079873 15 1 0 -0.999331 1.338772 -1.266361 16 1 0 -2.190953 0.392691 -0.305184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.386851 1.391408 0.000000 4 C 3.170773 2.726484 2.031136 0.000000 5 C 2.699137 2.720249 2.726723 1.389571 0.000000 6 C 2.036105 2.760154 3.089625 2.395796 1.384721 7 H 1.075425 2.127221 3.352075 4.011806 3.256556 8 H 2.129507 1.081975 2.121431 3.157121 3.006347 9 H 3.109838 2.976039 3.247123 2.114796 1.080580 10 H 2.400955 3.211686 3.258715 2.657215 2.113129 11 H 2.460112 3.412990 4.022474 3.372643 2.136884 12 H 1.075344 2.126232 2.697866 3.558586 3.274266 13 H 3.368912 2.142003 1.074981 2.457056 3.391963 14 H 2.626057 2.107539 1.076332 2.391869 3.165897 15 H 3.560996 3.292797 2.352736 1.074909 2.135695 16 H 3.997739 3.260052 2.467280 1.074799 2.126518 6 7 8 9 10 6 C 0.000000 7 H 2.487222 0.000000 8 H 3.298858 2.434377 0.000000 9 H 2.107808 3.402070 2.863556 0.000000 10 H 1.076376 3.029648 3.986333 3.051092 0.000000 11 H 1.074599 2.445153 3.772110 2.457720 1.803644 12 H 2.374321 1.801636 3.059993 3.919283 2.240194 13 H 4.028709 4.249030 2.474363 3.735542 4.251458 14 H 3.236275 3.689005 3.053684 3.928870 3.040227 15 H 2.724488 4.511050 3.953427 3.061823 2.542573 16 H 3.358334 4.781205 3.424681 2.422540 3.719977 11 12 13 14 15 11 H 0.000000 12 H 2.857468 0.000000 13 H 4.954023 3.739195 0.000000 14 H 4.226548 2.488701 1.807816 0.000000 15 H 3.767622 3.632025 2.824657 2.214839 0.000000 16 H 4.247866 4.494484 2.425830 3.019377 1.799693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168776 1.063851 0.107749 2 6 0 -1.354714 -0.212136 -0.429140 3 6 0 -0.831013 -1.293192 0.273051 4 6 0 1.179949 -1.066227 0.099753 5 6 0 1.332956 0.207587 -0.434002 6 6 0 0.847480 1.300716 0.263735 7 1 0 -1.441097 1.912331 -0.494299 8 1 0 -1.429569 -0.302407 -1.504742 9 1 0 1.371815 0.291026 -1.510654 10 1 0 0.882579 1.265452 1.338960 11 1 0 0.949259 2.289664 -0.144169 12 1 0 -1.349451 1.201839 1.158786 13 1 0 -0.939901 -2.289916 -0.114595 14 1 0 -0.854257 -1.229805 1.347264 15 1 0 1.351663 -1.226224 1.148726 16 1 0 1.423667 -1.915557 -0.512155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5670231 3.9961907 2.5102390 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6830987708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997140 0.001319 -0.003432 0.075488 Ang= 8.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724733. 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) = -231.597904979 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003816413 -0.005619772 0.012190241 2 6 -0.001052390 0.004778424 -0.010262543 3 6 0.006150739 -0.003571888 0.012600913 4 6 -0.006867762 -0.000735831 -0.000618282 5 6 0.002994359 -0.002074091 -0.002706169 6 6 -0.005995061 0.003553994 -0.002243457 7 1 0.001068613 0.000486080 0.000083715 8 1 0.005909619 0.000194602 -0.000916735 9 1 -0.000912654 0.001535025 -0.005348945 10 1 -0.000242585 0.000126702 0.000292694 11 1 -0.000615775 -0.000634722 0.000853269 12 1 -0.001492222 0.000145389 -0.002129610 13 1 -0.000464335 0.000248455 0.000153611 14 1 -0.000741303 -0.001266529 -0.000720238 15 1 0.000069903 0.002168560 0.000186933 16 1 -0.001625559 0.000665601 -0.001415397 ------------------------------------------------------------------- Cartesian Forces: Max 0.012600913 RMS 0.003942066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009771744 RMS 0.002238863 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 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18570 0.00163 0.01022 0.01389 0.01728 Eigenvalues --- 0.02122 0.02290 0.02438 0.02646 0.02772 Eigenvalues --- 0.03972 0.04470 0.04816 0.05381 0.05542 Eigenvalues --- 0.05803 0.06278 0.06641 0.07112 0.07367 Eigenvalues --- 0.07765 0.08676 0.09283 0.10678 0.13391 Eigenvalues --- 0.14709 0.20858 0.27671 0.32483 0.32847 Eigenvalues --- 0.34918 0.35062 0.35252 0.35480 0.35724 Eigenvalues --- 0.35893 0.35905 0.36027 0.38913 0.40380 Eigenvalues --- 0.44058 0.752271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60066 -0.52905 -0.24432 -0.23292 0.21433 R1 D35 D36 A25 D17 1 0.19967 -0.12813 -0.11777 0.11039 0.10591 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05359 0.19967 0.00200 -0.18570 2 R2 -0.58303 -0.52905 -0.00160 0.00163 3 R3 0.00453 -0.00336 0.00118 0.01022 4 R4 0.00340 -0.00277 0.00034 0.01389 5 R5 -0.05161 -0.23292 0.00046 0.01728 6 R6 0.00000 -0.00033 -0.00017 0.02122 7 R7 0.58264 0.60066 -0.00041 0.02290 8 R8 -0.00455 0.00152 0.00020 0.02438 9 R9 -0.00342 0.00527 0.00002 0.02646 10 R10 -0.05350 -0.24432 -0.00004 0.02772 11 R11 -0.00342 0.00265 -0.00099 0.03972 12 R12 -0.00455 0.00045 0.00061 0.04470 13 R13 0.05139 0.21433 -0.00024 0.04816 14 R14 -0.00001 0.00330 -0.00008 0.05381 15 R15 0.00340 -0.00442 0.00004 0.05542 16 R16 0.00453 -0.00369 -0.00003 0.05803 17 A1 0.10960 0.07546 -0.00024 0.06278 18 A2 -0.04629 -0.02662 0.00047 0.06641 19 A3 -0.02477 -0.04961 0.00015 0.07112 20 A4 0.04172 -0.00205 -0.00176 0.07367 21 A5 0.00295 0.05278 0.00040 0.07765 22 A6 -0.02525 -0.00107 -0.00071 0.08676 23 A7 -0.01082 0.00140 -0.00018 0.09283 24 A8 -0.00207 -0.01588 0.00011 0.10678 25 A9 0.01258 0.00836 0.00032 0.13391 26 A10 -0.10917 -0.08338 -0.00103 0.14709 27 A11 0.04883 0.04351 -0.00116 0.20858 28 A12 0.01764 0.01081 -0.00059 0.27671 29 A13 -0.04271 -0.01138 0.00179 0.32483 30 A14 -0.00191 0.00783 0.00059 0.32847 31 A15 0.02452 -0.00321 0.00000 0.34918 32 A16 -0.10890 -0.08547 -0.00015 0.35062 33 A17 -0.00143 -0.03521 0.00020 0.35252 34 A18 -0.04130 -0.02159 -0.00022 0.35480 35 A19 0.02155 0.04829 -0.00048 0.35724 36 A20 0.04172 0.03814 0.00020 0.35893 37 A21 0.02234 -0.00776 -0.00011 0.35905 38 A22 0.01087 0.00985 -0.00032 0.36027 39 A23 0.00235 -0.02011 0.00217 0.38913 40 A24 -0.01299 0.00477 -0.00062 0.40380 41 A25 0.10849 0.11039 0.00217 0.44058 42 A26 0.00086 0.00556 0.02026 0.75227 43 A27 0.04288 -0.00305 0.000001000.00000 44 A28 -0.01665 -0.03387 0.000001000.00000 45 A29 -0.04616 -0.03317 0.000001000.00000 46 A30 -0.02359 0.00270 0.000001000.00000 47 D1 0.06022 0.04672 0.000001000.00000 48 D2 0.05710 0.05649 0.000001000.00000 49 D3 0.16440 0.08274 0.000001000.00000 50 D4 0.16128 0.09250 0.000001000.00000 51 D5 -0.00066 -0.04291 0.000001000.00000 52 D6 -0.00378 -0.03314 0.000001000.00000 53 D7 0.00793 -0.00334 0.000001000.00000 54 D8 -0.00207 0.00285 0.000001000.00000 55 D9 0.01352 -0.00069 0.000001000.00000 56 D10 -0.00734 -0.00521 0.000001000.00000 57 D11 -0.01734 0.00097 0.000001000.00000 58 D12 -0.00175 -0.00257 0.000001000.00000 59 D13 0.01044 -0.01769 0.000001000.00000 60 D14 0.00044 -0.01150 0.000001000.00000 61 D15 0.01603 -0.01504 0.000001000.00000 62 D16 0.05585 0.05344 0.000001000.00000 63 D17 0.16330 0.10591 0.000001000.00000 64 D18 -0.00309 0.01838 0.000001000.00000 65 D19 0.05463 0.03650 0.000001000.00000 66 D20 0.16209 0.08897 0.000001000.00000 67 D21 -0.00431 0.00144 0.000001000.00000 68 D22 -0.00742 -0.01992 0.000001000.00000 69 D23 -0.00953 0.00022 0.000001000.00000 70 D24 0.00686 -0.01928 0.000001000.00000 71 D25 -0.01397 -0.00906 0.000001000.00000 72 D26 -0.01608 0.01108 0.000001000.00000 73 D27 0.00031 -0.00842 0.000001000.00000 74 D28 0.00249 -0.01271 0.000001000.00000 75 D29 0.00038 0.00743 0.000001000.00000 76 D30 0.01677 -0.01208 0.000001000.00000 77 D31 -0.06095 -0.06134 0.000001000.00000 78 D32 -0.05762 -0.05098 0.000001000.00000 79 D33 0.00180 0.01724 0.000001000.00000 80 D34 0.00512 0.02760 0.000001000.00000 81 D35 -0.16638 -0.12813 0.000001000.00000 82 D36 -0.16306 -0.11777 0.000001000.00000 83 D37 -0.05587 -0.03019 0.000001000.00000 84 D38 0.00395 0.03017 0.000001000.00000 85 D39 -0.16387 -0.08840 0.000001000.00000 86 D40 -0.05489 -0.04753 0.000001000.00000 87 D41 0.00492 0.01283 0.000001000.00000 88 D42 -0.16289 -0.10574 0.000001000.00000 RFO step: Lambda0=2.153698725D-05 Lambda=-1.61343673D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05935107 RMS(Int)= 0.00189263 Iteration 2 RMS(Cart)= 0.00213693 RMS(Int)= 0.00035357 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00035357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63951 -0.00370 0.00000 -0.01731 -0.01742 2.62209 R2 3.84768 0.00804 0.00000 0.01670 0.01698 3.86466 R3 2.03226 0.00014 0.00000 -0.00105 -0.00105 2.03121 R4 2.03211 0.00001 0.00000 0.00190 0.00190 2.03400 R5 2.62938 -0.00380 0.00000 0.00076 0.00066 2.63004 R6 2.04464 -0.00447 0.00000 0.00446 0.00446 2.04910 R7 3.83829 0.00977 0.00000 -0.01228 -0.01258 3.82571 R8 2.03142 -0.00015 0.00000 -0.00163 -0.00163 2.02979 R9 2.03397 -0.00032 0.00000 -0.00188 -0.00188 2.03209 R10 2.62591 -0.00168 0.00000 -0.00407 -0.00410 2.62181 R11 2.03128 -0.00001 0.00000 -0.00116 -0.00116 2.03012 R12 2.03108 0.00024 0.00000 -0.00038 -0.00038 2.03069 R13 2.61674 0.00011 0.00000 0.00237 0.00263 2.61938 R14 2.04200 -0.00320 0.00000 -0.00445 -0.00445 2.03755 R15 2.03406 -0.00036 0.00000 -0.00371 -0.00371 2.03035 R16 2.03070 0.00003 0.00000 0.00014 0.00014 2.03083 A1 1.84164 -0.00079 0.00000 0.00327 0.00210 1.84374 A2 2.06219 0.00024 0.00000 0.03743 0.03763 2.09981 A3 2.06071 0.00060 0.00000 -0.02551 -0.02538 2.03533 A4 1.77405 0.00202 0.00000 -0.00153 -0.00164 1.77241 A5 1.64744 -0.00268 0.00000 -0.00791 -0.00756 1.63989 A6 1.98601 0.00001 0.00000 -0.01070 -0.01072 1.97529 A7 2.05520 0.00597 0.00000 0.00817 0.00742 2.06262 A8 2.05730 -0.00296 0.00000 0.00462 0.00438 2.06168 A9 2.05207 -0.00216 0.00000 0.00466 0.00480 2.05687 A10 1.81601 0.00035 0.00000 0.03483 0.03378 1.84979 A11 2.09472 0.00066 0.00000 0.00549 0.00544 2.10016 A12 2.03732 -0.00016 0.00000 0.00019 0.00057 2.03789 A13 1.74480 0.00127 0.00000 -0.00745 -0.00693 1.73787 A14 1.67092 -0.00228 0.00000 -0.02004 -0.02020 1.65072 A15 1.99579 -0.00023 0.00000 -0.01179 -0.01202 1.98377 A16 1.81752 -0.00029 0.00000 -0.02849 -0.02969 1.78783 A17 1.62910 -0.00150 0.00000 0.02831 0.02856 1.65766 A18 1.75664 0.00348 0.00000 -0.02348 -0.02319 1.73345 A19 2.08714 -0.00008 0.00000 -0.00017 0.00002 2.08716 A20 2.07229 -0.00142 0.00000 -0.00071 -0.00122 2.07107 A21 1.98421 0.00066 0.00000 0.01559 0.01569 1.99990 A22 2.08461 0.00380 0.00000 0.02075 0.02032 2.10493 A23 2.04594 -0.00211 0.00000 -0.00745 -0.00722 2.03872 A24 2.04171 -0.00146 0.00000 -0.00973 -0.00965 2.03206 A25 1.78927 0.00124 0.00000 -0.00868 -0.00962 1.77965 A26 1.67600 -0.00249 0.00000 0.03392 0.03400 1.71000 A27 1.74342 0.00144 0.00000 -0.02967 -0.03016 1.71326 A28 2.05562 -0.00012 0.00000 0.02116 0.02120 2.07681 A29 2.09674 -0.00051 0.00000 -0.02712 -0.02761 2.06913 A30 1.98913 0.00046 0.00000 0.01043 0.01080 1.99994 D1 1.02095 -0.00189 0.00000 0.01105 0.01112 1.03207 D2 -1.60519 -0.00295 0.00000 -0.02525 -0.02499 -1.63018 D3 2.98827 0.00021 0.00000 0.03107 0.03107 3.01933 D4 0.36213 -0.00085 0.00000 -0.00523 -0.00505 0.35708 D5 -0.79029 0.00158 0.00000 0.02921 0.02928 -0.76101 D6 2.86676 0.00052 0.00000 -0.00708 -0.00684 2.85992 D7 0.17573 -0.00016 0.00000 -0.07270 -0.07285 0.10288 D8 -1.92270 0.00045 0.00000 -0.10365 -0.10382 -2.02652 D9 2.34178 0.00029 0.00000 -0.11675 -0.11659 2.22519 D10 -1.98611 -0.00104 0.00000 -0.11552 -0.11552 -2.10163 D11 2.19865 -0.00043 0.00000 -0.14646 -0.14649 2.05216 D12 0.17995 -0.00059 0.00000 -0.15957 -0.15926 0.02069 D13 2.28301 -0.00071 0.00000 -0.10205 -0.10216 2.18085 D14 0.18457 -0.00010 0.00000 -0.13299 -0.13312 0.05145 D15 -1.83413 -0.00026 0.00000 -0.14610 -0.14589 -1.98002 D16 -1.19618 0.00255 0.00000 0.05246 0.05334 -1.14284 D17 -3.12530 0.00039 0.00000 0.03437 0.03479 -3.09051 D18 0.61842 -0.00001 0.00000 0.04906 0.04931 0.66773 D19 1.43152 0.00336 0.00000 0.08863 0.08922 1.52074 D20 -0.49760 0.00120 0.00000 0.07054 0.07067 -0.42693 D21 -3.03707 0.00080 0.00000 0.08522 0.08520 -2.95187 D22 0.18920 -0.00157 0.00000 -0.08610 -0.08574 0.10347 D23 2.31235 -0.00223 0.00000 -0.08325 -0.08337 2.22897 D24 -1.96610 -0.00138 0.00000 -0.06414 -0.06449 -2.03059 D25 2.36359 -0.00017 0.00000 -0.06977 -0.06934 2.29425 D26 -1.79645 -0.00083 0.00000 -0.06693 -0.06698 -1.86343 D27 0.20829 0.00003 0.00000 -0.04781 -0.04810 0.16019 D28 -1.89498 -0.00072 0.00000 -0.08834 -0.08772 -1.98269 D29 0.22817 -0.00137 0.00000 -0.08549 -0.08535 0.14281 D30 2.23290 -0.00052 0.00000 -0.06638 -0.06647 2.16643 D31 1.04764 -0.00311 0.00000 0.06615 0.06567 1.11331 D32 -1.59112 -0.00315 0.00000 0.06164 0.06133 -1.52978 D33 -0.73685 -0.00107 0.00000 0.05003 0.05002 -0.68684 D34 2.90758 -0.00110 0.00000 0.04551 0.04568 2.95326 D35 2.98176 0.00031 0.00000 0.01734 0.01704 2.99880 D36 0.34300 0.00028 0.00000 0.01283 0.01271 0.35571 D37 -1.21922 0.00355 0.00000 0.00526 0.00542 -1.21380 D38 0.59242 0.00129 0.00000 0.04788 0.04796 0.64038 D39 -3.12878 0.00113 0.00000 0.05992 0.05980 -3.06898 D40 1.42072 0.00340 0.00000 0.01037 0.01038 1.43110 D41 -3.05082 0.00114 0.00000 0.05299 0.05292 -2.99790 D42 -0.48884 0.00098 0.00000 0.06503 0.06477 -0.42408 Item Value Threshold Converged? Maximum Force 0.009772 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.187769 0.001800 NO RMS Displacement 0.059294 0.001200 NO Predicted change in Energy=-1.012143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093536 3.010913 1.671789 2 6 0 -0.147290 1.665237 1.909395 3 6 0 -0.065686 0.783378 0.835776 4 6 0 -1.569376 1.293373 -0.420146 5 6 0 -2.074701 2.442808 0.170049 6 6 0 -1.292442 3.581745 0.280523 7 1 0 -0.069193 3.736439 2.447981 8 1 0 -0.799954 1.400543 2.733863 9 1 0 -2.836553 2.309162 0.921240 10 1 0 -0.613066 3.826092 -0.515160 11 1 0 -1.692678 4.431050 0.803409 12 1 0 0.933319 3.246469 1.041074 13 1 0 -0.291280 -0.258055 0.970906 14 1 0 0.712613 0.966604 0.116729 15 1 0 -0.942025 1.374793 -1.288427 16 1 0 -2.150460 0.390749 -0.371459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387551 0.000000 3 C 2.384571 1.391758 0.000000 4 C 3.176698 2.754519 2.024480 0.000000 5 C 2.698002 2.710139 2.689431 1.387402 0.000000 6 C 2.045093 2.763621 3.105494 2.409207 1.386114 7 H 1.074869 2.141507 3.364489 4.055278 3.299169 8 H 2.125939 1.084335 2.126682 3.248272 3.047038 9 H 3.105028 2.936533 3.164337 2.106391 1.078224 10 H 2.438554 3.280961 3.373835 2.708916 2.125880 11 H 2.441604 3.355764 3.994204 3.370061 2.121366 12 H 1.076347 2.102853 2.665891 3.494744 3.233070 13 H 3.365333 2.144888 1.074121 2.444480 3.334159 14 H 2.642095 2.107409 1.075337 2.366957 3.154542 15 H 3.537252 3.307873 2.372758 1.074295 2.133251 16 H 4.009444 3.292310 2.440872 1.074597 2.123656 6 7 8 9 10 6 C 0.000000 7 H 2.493620 0.000000 8 H 3.319498 2.464173 0.000000 9 H 2.101015 3.467901 2.873835 0.000000 10 H 1.074415 3.013974 4.058863 3.050937 0.000000 11 H 1.074671 2.413049 3.702375 2.413450 1.808358 12 H 2.375891 1.795686 3.045852 3.886494 2.269170 13 H 4.027780 4.264628 2.473401 3.615451 4.358003 14 H 3.299399 3.703774 3.053777 3.878953 3.214557 15 H 2.730390 4.505546 4.024881 3.056944 2.591336 16 H 3.368045 4.845055 3.533635 2.412904 3.766406 11 12 13 14 15 11 H 0.000000 12 H 2.890602 0.000000 13 H 4.896905 3.712984 0.000000 14 H 4.273095 2.470002 1.799225 0.000000 15 H 3.778884 3.527983 2.862560 2.208825 0.000000 16 H 4.232483 4.433969 2.383158 2.960933 1.808173 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257434 0.952362 0.145782 2 6 0 -1.343554 -0.315192 -0.412060 3 6 0 -0.701864 -1.364717 0.238879 4 6 0 1.278847 -0.960347 0.130307 5 6 0 1.294800 0.303749 -0.441261 6 6 0 0.739662 1.385894 0.223642 7 1 0 -1.642356 1.805172 -0.383267 8 1 0 -1.481854 -0.393290 -1.484700 9 1 0 1.293869 0.350447 -1.518473 10 1 0 0.837467 1.446767 1.291863 11 1 0 0.709183 2.336093 -0.277469 12 1 0 -1.389783 1.020055 1.211815 13 1 0 -0.706445 -2.350853 -0.186855 14 1 0 -0.731954 -1.358552 1.313777 15 1 0 1.453863 -1.067912 1.184778 16 1 0 1.595272 -1.798428 -0.463202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600023 4.0060568 2.5008606 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7030097769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999007 0.001125 -0.006635 -0.044040 Ang= 5.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724705. 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) = -231.598370990 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011904395 -0.001655959 0.005889284 2 6 -0.005182247 -0.001480671 -0.001242218 3 6 0.008031130 -0.004540745 0.008276772 4 6 -0.005156708 -0.000251587 0.003222783 5 6 0.003124181 0.003244800 -0.005158995 6 6 -0.012645349 0.000965847 0.000970806 7 1 -0.000838066 -0.001727221 0.001348220 8 1 0.004819885 0.000779815 -0.003542860 9 1 -0.001853408 0.001013245 -0.003712236 10 1 0.002103400 -0.001113669 0.000804345 11 1 -0.000289111 0.001070536 -0.001764812 12 1 -0.002239360 0.001890478 -0.002731004 13 1 0.000422112 -0.000242508 0.002344083 14 1 -0.000227939 -0.000175968 -0.001364364 15 1 -0.000211689 0.001246250 -0.000309354 16 1 -0.001761225 0.000977356 -0.003030451 ------------------------------------------------------------------- Cartesian Forces: Max 0.012645349 RMS 0.003869029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010379002 RMS 0.002378441 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 11 13 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18582 0.00303 0.01230 0.01503 0.01684 Eigenvalues --- 0.02074 0.02187 0.02449 0.02626 0.02924 Eigenvalues --- 0.03739 0.04339 0.04842 0.05356 0.05573 Eigenvalues --- 0.05769 0.06173 0.06655 0.07147 0.07440 Eigenvalues --- 0.07676 0.08804 0.09404 0.10815 0.13220 Eigenvalues --- 0.14837 0.21204 0.27717 0.32365 0.32860 Eigenvalues --- 0.34918 0.35063 0.35253 0.35485 0.35725 Eigenvalues --- 0.35894 0.35903 0.36027 0.38977 0.40450 Eigenvalues --- 0.43658 0.667691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60789 -0.52147 -0.24413 -0.23502 0.21294 R1 D35 D36 A25 D17 1 0.19967 -0.12589 -0.11681 0.10798 0.10585 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05327 0.19967 0.00117 -0.18582 2 R2 -0.58528 -0.52147 -0.00009 0.00303 3 R3 0.00444 -0.00351 -0.00256 0.01230 4 R4 0.00332 -0.00274 -0.00407 0.01503 5 R5 -0.05315 -0.23502 -0.00067 0.01684 6 R6 -0.00004 -0.00177 -0.00129 0.02074 7 R7 0.58066 0.60789 -0.00046 0.02187 8 R8 -0.00464 0.00147 0.00044 0.02449 9 R9 -0.00351 0.00522 -0.00077 0.02626 10 R10 -0.05213 -0.24413 0.00051 0.02924 11 R11 -0.00351 0.00261 -0.00253 0.03739 12 R12 -0.00464 0.00035 -0.00174 0.04339 13 R13 0.05102 0.21294 0.00025 0.04842 14 R14 -0.00007 0.00275 -0.00027 0.05356 15 R15 0.00331 -0.00452 0.00047 0.05573 16 R16 0.00444 -0.00372 0.00116 0.05769 17 A1 0.11082 0.07663 -0.00197 0.06173 18 A2 -0.04946 -0.02746 -0.00025 0.06655 19 A3 -0.02168 -0.04760 -0.00133 0.07147 20 A4 0.03993 -0.00275 -0.00111 0.07440 21 A5 0.00211 0.04979 0.00213 0.07676 22 A6 -0.02475 -0.00013 -0.00032 0.08804 23 A7 -0.00710 0.00645 0.00143 0.09404 24 A8 -0.00384 -0.01759 0.00003 0.10815 25 A9 0.01014 0.00686 0.00562 0.13220 26 A10 -0.10947 -0.08617 0.00212 0.14837 27 A11 0.05013 0.04505 -0.00286 0.21204 28 A12 0.01863 0.01174 -0.00034 0.27717 29 A13 -0.04159 -0.01042 0.00364 0.32365 30 A14 -0.00191 0.00672 -0.00176 0.32860 31 A15 0.02394 -0.00286 0.00019 0.34918 32 A16 -0.10722 -0.08685 0.00028 0.35063 33 A17 -0.00207 -0.03635 -0.00001 0.35253 34 A18 -0.04286 -0.02040 0.00091 0.35485 35 A19 0.02093 0.04704 0.00052 0.35725 36 A20 0.03795 0.03562 -0.00046 0.35894 37 A21 0.02217 -0.00731 -0.00023 0.35903 38 A22 0.00655 0.00776 0.00035 0.36027 39 A23 0.00473 -0.01856 -0.00325 0.38977 40 A24 -0.01162 0.00594 -0.00021 0.40450 41 A25 0.11032 0.10798 0.00534 0.43658 42 A26 -0.00074 0.00346 0.01854 0.66769 43 A27 0.04387 -0.00060 0.000001000.00000 44 A28 -0.02080 -0.03618 0.000001000.00000 45 A29 -0.04059 -0.02945 0.000001000.00000 46 A30 -0.02393 0.00372 0.000001000.00000 47 D1 0.05420 0.04459 0.000001000.00000 48 D2 0.05314 0.05207 0.000001000.00000 49 D3 0.16229 0.08403 0.000001000.00000 50 D4 0.16123 0.09150 0.000001000.00000 51 D5 -0.00357 -0.03972 0.000001000.00000 52 D6 -0.00463 -0.03224 0.000001000.00000 53 D7 0.00653 -0.00566 0.000001000.00000 54 D8 -0.00392 -0.00045 0.000001000.00000 55 D9 0.01105 -0.00496 0.000001000.00000 56 D10 -0.00808 -0.00832 0.000001000.00000 57 D11 -0.01852 -0.00311 0.000001000.00000 58 D12 -0.00356 -0.00762 0.000001000.00000 59 D13 0.01021 -0.02049 0.000001000.00000 60 D14 -0.00023 -0.01528 0.000001000.00000 61 D15 0.01473 -0.01979 0.000001000.00000 62 D16 0.05744 0.05286 0.000001000.00000 63 D17 0.16483 0.10585 0.000001000.00000 64 D18 -0.00155 0.01503 0.000001000.00000 65 D19 0.05466 0.03865 0.000001000.00000 66 D20 0.16205 0.09164 0.000001000.00000 67 D21 -0.00433 0.00083 0.000001000.00000 68 D22 -0.00349 -0.01886 0.000001000.00000 69 D23 -0.00776 -0.00155 0.000001000.00000 70 D24 0.00700 -0.02084 0.000001000.00000 71 D25 -0.01212 -0.00886 0.000001000.00000 72 D26 -0.01639 0.00846 0.000001000.00000 73 D27 -0.00163 -0.01084 0.000001000.00000 74 D28 0.00512 -0.01204 0.000001000.00000 75 D29 0.00085 0.00528 0.000001000.00000 76 D30 0.01561 -0.01402 0.000001000.00000 77 D31 -0.06256 -0.05962 0.000001000.00000 78 D32 -0.05851 -0.05054 0.000001000.00000 79 D33 0.00046 0.02238 0.000001000.00000 80 D34 0.00451 0.03147 0.000001000.00000 81 D35 -0.16825 -0.12589 0.000001000.00000 82 D36 -0.16419 -0.11681 0.000001000.00000 83 D37 -0.05659 -0.03290 0.000001000.00000 84 D38 0.00505 0.02643 0.000001000.00000 85 D39 -0.16320 -0.08889 0.000001000.00000 86 D40 -0.05620 -0.04863 0.000001000.00000 87 D41 0.00544 0.01070 0.000001000.00000 88 D42 -0.16281 -0.10463 0.000001000.00000 RFO step: Lambda0=7.423118589D-06 Lambda=-2.89020981D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03231977 RMS(Int)= 0.00109673 Iteration 2 RMS(Cart)= 0.00095776 RMS(Int)= 0.00048701 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00048701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62209 0.00171 0.00000 0.00686 0.00683 2.62892 R2 3.86466 0.00914 0.00000 0.08713 0.08717 3.95184 R3 2.03121 -0.00007 0.00000 -0.00161 -0.00161 2.02959 R4 2.03400 0.00027 0.00000 -0.00081 -0.00081 2.03319 R5 2.63004 -0.00225 0.00000 -0.00952 -0.00964 2.62040 R6 2.04910 -0.00579 0.00000 -0.01018 -0.01018 2.03891 R7 3.82571 0.01038 0.00000 0.09055 0.09051 3.91622 R8 2.02979 0.00044 0.00000 0.00032 0.00032 2.03012 R9 2.03209 0.00072 0.00000 0.00135 0.00135 2.03344 R10 2.62181 -0.00034 0.00000 0.00096 0.00106 2.62287 R11 2.03012 0.00022 0.00000 -0.00231 -0.00231 2.02781 R12 2.03069 -0.00001 0.00000 -0.00103 -0.00103 2.02966 R13 2.61938 -0.00303 0.00000 -0.01664 -0.01659 2.60279 R14 2.03755 -0.00140 0.00000 0.01423 0.01423 2.05177 R15 2.03035 0.00048 0.00000 -0.00185 -0.00185 2.02850 R16 2.03083 0.00010 0.00000 0.00009 0.00009 2.03092 A1 1.84374 0.00003 0.00000 0.00908 0.00897 1.85272 A2 2.09981 -0.00145 0.00000 0.01282 0.01234 2.11216 A3 2.03533 0.00181 0.00000 0.01190 0.01170 2.04702 A4 1.77241 0.00123 0.00000 -0.03803 -0.03795 1.73446 A5 1.63989 -0.00298 0.00000 -0.03943 -0.03930 1.60059 A6 1.97529 0.00069 0.00000 0.01558 0.01402 1.98930 A7 2.06262 0.00323 0.00000 -0.01349 -0.01406 2.04856 A8 2.06168 -0.00174 0.00000 0.01956 0.01846 2.08015 A9 2.05687 -0.00104 0.00000 0.02656 0.02568 2.08255 A10 1.84979 -0.00137 0.00000 -0.01851 -0.01854 1.83125 A11 2.10016 -0.00079 0.00000 0.01098 0.01093 2.11109 A12 2.03789 0.00050 0.00000 -0.01293 -0.01301 2.02488 A13 1.73787 0.00346 0.00000 0.00762 0.00782 1.74569 A14 1.65072 -0.00199 0.00000 -0.00308 -0.00348 1.64724 A15 1.98377 0.00024 0.00000 0.01057 0.01058 1.99435 A16 1.78783 0.00270 0.00000 0.00569 0.00607 1.79390 A17 1.65766 -0.00260 0.00000 -0.04567 -0.04582 1.61183 A18 1.73345 0.00313 0.00000 0.00534 0.00543 1.73888 A19 2.08716 -0.00053 0.00000 0.01603 0.01570 2.10286 A20 2.07107 -0.00136 0.00000 -0.01193 -0.01201 2.05906 A21 1.99990 0.00017 0.00000 0.01402 0.01384 2.01374 A22 2.10493 0.00248 0.00000 0.00277 0.00184 2.10677 A23 2.03872 -0.00175 0.00000 0.01262 0.01226 2.05098 A24 2.03206 -0.00067 0.00000 0.01256 0.01199 2.04405 A25 1.77965 0.00163 0.00000 -0.01947 -0.01912 1.76053 A26 1.71000 -0.00509 0.00000 -0.08285 -0.08156 1.62845 A27 1.71326 0.00349 0.00000 0.02024 0.02020 1.73346 A28 2.07681 0.00032 0.00000 0.04672 0.04432 2.12113 A29 2.06913 -0.00038 0.00000 -0.01079 -0.01123 2.05790 A30 1.99994 0.00001 0.00000 0.00862 0.00786 2.00780 D1 1.03207 -0.00044 0.00000 0.02590 0.02601 1.05808 D2 -1.63018 -0.00114 0.00000 -0.05289 -0.05271 -1.68289 D3 3.01933 0.00035 0.00000 -0.00895 -0.00920 3.01013 D4 0.35708 -0.00035 0.00000 -0.08774 -0.08792 0.26916 D5 -0.76101 0.00236 0.00000 0.06274 0.06294 -0.69807 D6 2.85992 0.00166 0.00000 -0.01605 -0.01578 2.84414 D7 0.10288 -0.00094 0.00000 -0.00695 -0.00656 0.09632 D8 -2.02652 -0.00004 0.00000 -0.02293 -0.02375 -2.05026 D9 2.22519 0.00032 0.00000 -0.01744 -0.01763 2.20756 D10 -2.10163 0.00008 0.00000 -0.00676 -0.00586 -2.10749 D11 2.05216 0.00098 0.00000 -0.02274 -0.02305 2.02911 D12 0.02069 0.00134 0.00000 -0.01724 -0.01694 0.00375 D13 2.18085 -0.00007 0.00000 -0.00630 -0.00609 2.17476 D14 0.05145 0.00082 0.00000 -0.02228 -0.02328 0.02817 D15 -1.98002 0.00119 0.00000 -0.01679 -0.01717 -1.99719 D16 -1.14284 0.00278 0.00000 -0.01373 -0.01364 -1.15648 D17 -3.09051 -0.00019 0.00000 -0.01565 -0.01561 -3.10612 D18 0.66773 -0.00019 0.00000 -0.03373 -0.03361 0.63412 D19 1.52074 0.00329 0.00000 0.06296 0.06318 1.58392 D20 -0.42693 0.00032 0.00000 0.06104 0.06121 -0.36572 D21 -2.95187 0.00031 0.00000 0.04296 0.04320 -2.90867 D22 0.10347 -0.00044 0.00000 0.01329 0.01346 0.11692 D23 2.22897 -0.00116 0.00000 0.01720 0.01730 2.24627 D24 -2.03059 -0.00101 0.00000 0.02230 0.02237 -2.00823 D25 2.29425 -0.00026 0.00000 0.02156 0.02166 2.31591 D26 -1.86343 -0.00098 0.00000 0.02546 0.02550 -1.83793 D27 0.16019 -0.00083 0.00000 0.03056 0.03057 0.19076 D28 -1.98269 0.00012 0.00000 0.03300 0.03307 -1.94963 D29 0.14281 -0.00060 0.00000 0.03691 0.03691 0.17972 D30 2.16643 -0.00046 0.00000 0.04200 0.04198 2.20841 D31 1.11331 -0.00339 0.00000 0.01529 0.01503 1.12834 D32 -1.52978 -0.00329 0.00000 -0.04861 -0.04897 -1.57875 D33 -0.68684 -0.00178 0.00000 0.06094 0.06097 -0.62587 D34 2.95326 -0.00168 0.00000 -0.00297 -0.00303 2.95023 D35 2.99880 0.00159 0.00000 0.02054 0.02052 3.01933 D36 0.35571 0.00169 0.00000 -0.04336 -0.04347 0.31224 D37 -1.21380 0.00535 0.00000 -0.00364 -0.00347 -1.21727 D38 0.64038 0.00037 0.00000 -0.09810 -0.09908 0.54130 D39 -3.06898 0.00028 0.00000 -0.01159 -0.01157 -3.08055 D40 1.43110 0.00494 0.00000 0.06006 0.06038 1.49148 D41 -2.99790 -0.00003 0.00000 -0.03440 -0.03524 -3.03314 D42 -0.42408 -0.00013 0.00000 0.05211 0.05228 -0.37180 Item Value Threshold Converged? Maximum Force 0.010379 0.000450 NO RMS Force 0.002378 0.000300 NO Maximum Displacement 0.100204 0.001800 NO RMS Displacement 0.032484 0.001200 NO Predicted change in Energy=-1.578054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103037 2.990801 1.673172 2 6 0 -0.145567 1.644627 1.920859 3 6 0 -0.044228 0.769932 0.849667 4 6 0 -1.587348 1.306529 -0.425315 5 6 0 -2.088359 2.457743 0.166405 6 6 0 -1.315541 3.593983 0.260011 7 1 0 -0.074413 3.734322 2.427621 8 1 0 -0.746928 1.368812 2.773159 9 1 0 -2.887485 2.341606 0.892193 10 1 0 -0.571937 3.829465 -0.477460 11 1 0 -1.727298 4.441198 0.777408 12 1 0 0.914319 3.228222 1.007551 13 1 0 -0.255594 -0.276594 0.968877 14 1 0 0.731237 0.985970 0.135616 15 1 0 -0.927129 1.371061 -1.268779 16 1 0 -2.182003 0.413624 -0.373443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391164 0.000000 3 C 2.373206 1.386655 0.000000 4 C 3.177706 2.774451 2.072374 0.000000 5 C 2.712325 2.741114 2.737521 1.387962 0.000000 6 C 2.091223 2.815537 3.152650 2.403331 1.377335 7 H 1.074015 2.151441 3.358342 4.040099 3.286143 8 H 2.136179 1.078946 2.133604 3.307630 3.127358 9 H 3.158259 3.010324 3.249012 2.120748 1.085752 10 H 2.405029 3.272192 3.376461 2.720107 2.143763 11 H 2.501234 3.410303 4.039325 3.360399 2.106605 12 H 1.075918 2.113117 2.643281 3.464729 3.212046 13 H 3.361624 2.146967 1.074292 2.494718 3.388154 14 H 2.603471 2.095163 1.076052 2.406914 3.180752 15 H 3.512815 3.295371 2.372485 1.073073 2.142215 16 H 4.006479 3.305489 2.488581 1.074051 2.116276 6 7 8 9 10 6 C 0.000000 7 H 2.501726 0.000000 8 H 3.404500 2.483408 0.000000 9 H 2.106920 3.494364 3.011037 0.000000 10 H 1.073435 2.948912 4.080681 3.074319 0.000000 11 H 1.074717 2.440268 3.792585 2.401561 1.812118 12 H 2.380099 1.802867 3.055245 3.905523 2.185339 13 H 4.075212 4.271793 2.490823 3.713180 4.364824 14 H 3.317606 3.668215 3.047650 3.937678 3.187410 15 H 2.725701 4.469396 4.045953 3.074858 2.606932 16 H 3.356591 4.828554 3.587885 2.411774 3.777711 11 12 13 14 15 11 H 0.000000 12 H 2.915891 0.000000 13 H 4.945719 3.695123 0.000000 14 H 4.288927 2.412775 1.806165 0.000000 15 H 3.775300 3.467225 2.858817 2.206988 0.000000 16 H 4.213380 4.406395 2.447299 3.012256 1.814669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970560 1.240870 0.143170 2 6 0 -1.393415 0.044479 -0.427075 3 6 0 -1.074303 -1.128053 0.240867 4 6 0 0.991059 -1.259078 0.132025 5 6 0 1.346240 -0.044313 -0.437738 6 6 0 1.116438 1.139038 0.228537 7 1 0 -1.079044 2.172317 -0.380419 8 1 0 -1.599865 0.010191 -1.485530 9 1 0 1.410957 0.001944 -1.520573 10 1 0 1.137200 1.192959 1.300415 11 1 0 1.356296 2.056184 -0.277752 12 1 0 -1.042102 1.329753 1.213021 13 1 0 -1.343977 -2.085771 -0.164294 14 1 0 -1.097088 -1.080213 1.315614 15 1 0 1.081368 -1.411053 1.190436 16 1 0 1.083502 -2.143974 -0.469638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5755468 3.8871519 2.4632153 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6393676208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990830 0.000288 0.002252 0.135099 Ang= 15.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724631. 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) = -231.599458356 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005979516 -0.003990273 0.008805198 2 6 0.001315078 0.009651333 -0.003273748 3 6 0.003902593 -0.004967640 0.004171714 4 6 -0.003312352 -0.003527476 0.009040327 5 6 0.001889880 -0.001676633 -0.008362646 6 6 -0.008295827 0.003360752 0.008225475 7 1 0.001533179 -0.002262654 0.002788776 8 1 0.000428323 0.000954208 -0.003028155 9 1 0.003399861 0.001459240 -0.007214276 10 1 -0.002823235 -0.001941642 -0.002905107 11 1 0.001969685 0.001845278 -0.001203122 12 1 -0.001777971 0.000811791 -0.000720140 13 1 0.000257340 0.000131257 0.001721689 14 1 -0.001986171 -0.001555276 -0.002408800 15 1 -0.002212603 0.002195723 -0.001774599 16 1 -0.000267299 -0.000487989 -0.003862587 ------------------------------------------------------------------- Cartesian Forces: Max 0.009651333 RMS 0.004054711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008235212 RMS 0.002482351 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18660 0.00163 0.00790 0.01327 0.01684 Eigenvalues --- 0.02052 0.02200 0.02451 0.02623 0.03618 Eigenvalues --- 0.03733 0.04723 0.05039 0.05369 0.05600 Eigenvalues --- 0.05756 0.06137 0.06735 0.07174 0.07469 Eigenvalues --- 0.07643 0.08834 0.09545 0.11127 0.14199 Eigenvalues --- 0.14866 0.21333 0.27758 0.32393 0.32959 Eigenvalues --- 0.34919 0.35064 0.35254 0.35496 0.35725 Eigenvalues --- 0.35897 0.35908 0.36029 0.39017 0.40527 Eigenvalues --- 0.43722 0.671001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59283 -0.53314 -0.24427 -0.23302 0.21408 R1 D35 D42 A25 D17 1 0.20039 -0.12828 -0.11293 0.11091 0.10840 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 0.20039 -0.00302 -0.18660 2 R2 -0.58564 -0.53314 -0.00253 0.00163 3 R3 0.00439 -0.00329 0.00264 0.00790 4 R4 0.00327 -0.00233 0.00043 0.01327 5 R5 -0.05187 -0.23302 -0.00011 0.01684 6 R6 -0.00010 -0.00108 -0.00044 0.02052 7 R7 0.57946 0.59283 -0.00006 0.02200 8 R8 -0.00469 0.00157 0.00011 0.02451 9 R9 -0.00355 0.00524 -0.00032 0.02623 10 R10 -0.05383 -0.24427 0.00212 0.03618 11 R11 -0.00357 0.00297 0.00112 0.03733 12 R12 -0.00469 0.00046 0.00130 0.04723 13 R13 0.05129 0.21408 -0.00275 0.05039 14 R14 -0.00005 0.00237 -0.00069 0.05369 15 R15 0.00325 -0.00404 -0.00052 0.05600 16 R16 0.00439 -0.00365 0.00075 0.05756 17 A1 0.11195 0.07713 -0.00138 0.06137 18 A2 -0.04477 -0.02597 0.00100 0.06735 19 A3 -0.01841 -0.04664 -0.00124 0.07174 20 A4 0.03732 -0.00013 0.00029 0.07469 21 A5 0.00173 0.05531 0.00119 0.07643 22 A6 -0.02137 0.00128 0.00022 0.08834 23 A7 -0.00609 0.00794 -0.00135 0.09545 24 A8 -0.00539 -0.02098 -0.00041 0.11127 25 A9 0.01100 0.00505 -0.00586 0.14199 26 A10 -0.10726 -0.08191 -0.00211 0.14866 27 A11 0.04875 0.04193 0.00280 0.21333 28 A12 0.01749 0.01279 0.00092 0.27758 29 A13 -0.04094 -0.01001 0.00010 0.32393 30 A14 -0.00467 0.00585 0.00322 0.32959 31 A15 0.02381 -0.00455 -0.00005 0.34919 32 A16 -0.10902 -0.08819 0.00005 0.35064 33 A17 -0.00090 -0.02823 -0.00008 0.35254 34 A18 -0.04290 -0.02071 -0.00095 0.35496 35 A19 0.01715 0.04087 -0.00007 0.35725 36 A20 0.03831 0.03698 0.00035 0.35897 37 A21 0.02004 -0.01099 -0.00117 0.35908 38 A22 0.00553 0.00469 -0.00045 0.36029 39 A23 0.00514 -0.01921 0.00171 0.39017 40 A24 -0.01133 0.00608 0.00426 0.40527 41 A25 0.10995 0.11091 0.00607 0.43722 42 A26 -0.00404 0.01017 0.01940 0.67100 43 A27 0.04476 -0.00156 0.000001000.00000 44 A28 -0.01200 -0.03341 0.000001000.00000 45 A29 -0.03913 -0.02828 0.000001000.00000 46 A30 -0.01945 0.00499 0.000001000.00000 47 D1 0.05506 0.04240 0.000001000.00000 48 D2 0.05381 0.06228 0.000001000.00000 49 D3 0.16402 0.08679 0.000001000.00000 50 D4 0.16276 0.10667 0.000001000.00000 51 D5 -0.00463 -0.04991 0.000001000.00000 52 D6 -0.00589 -0.03003 0.000001000.00000 53 D7 0.00567 -0.00507 0.000001000.00000 54 D8 -0.00209 0.00539 0.000001000.00000 55 D9 0.01221 -0.00164 0.000001000.00000 56 D10 -0.00876 -0.00807 0.000001000.00000 57 D11 -0.01652 0.00239 0.000001000.00000 58 D12 -0.00223 -0.00464 0.000001000.00000 59 D13 0.00864 -0.02017 0.000001000.00000 60 D14 0.00088 -0.00970 0.000001000.00000 61 D15 0.01517 -0.01673 0.000001000.00000 62 D16 0.05877 0.05607 0.000001000.00000 63 D17 0.16614 0.10840 0.000001000.00000 64 D18 -0.00007 0.02200 0.000001000.00000 65 D19 0.05614 0.02999 0.000001000.00000 66 D20 0.16350 0.08232 0.000001000.00000 67 D21 -0.00271 -0.00408 0.000001000.00000 68 D22 -0.00325 -0.02078 0.000001000.00000 69 D23 -0.00636 -0.00321 0.000001000.00000 70 D24 0.00839 -0.02304 0.000001000.00000 71 D25 -0.01187 -0.01241 0.000001000.00000 72 D26 -0.01498 0.00517 0.000001000.00000 73 D27 -0.00023 -0.01466 0.000001000.00000 74 D28 0.00461 -0.01742 0.000001000.00000 75 D29 0.00150 0.00015 0.000001000.00000 76 D30 0.01625 -0.01968 0.000001000.00000 77 D31 -0.06391 -0.06266 0.000001000.00000 78 D32 -0.05944 -0.04267 0.000001000.00000 79 D33 0.00121 0.01410 0.000001000.00000 80 D34 0.00568 0.03409 0.000001000.00000 81 D35 -0.16895 -0.12828 0.000001000.00000 82 D36 -0.16448 -0.10828 0.000001000.00000 83 D37 -0.05600 -0.03123 0.000001000.00000 84 D38 0.00803 0.04401 0.000001000.00000 85 D39 -0.16224 -0.08696 0.000001000.00000 86 D40 -0.05654 -0.05720 0.000001000.00000 87 D41 0.00749 0.01804 0.000001000.00000 88 D42 -0.16278 -0.11293 0.000001000.00000 RFO step: Lambda0=4.899715272D-05 Lambda=-3.39955684D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05594164 RMS(Int)= 0.00261745 Iteration 2 RMS(Cart)= 0.00279542 RMS(Int)= 0.00115980 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00115980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62892 -0.00513 0.00000 -0.02303 -0.02300 2.60592 R2 3.95184 0.00824 0.00000 0.13736 0.13750 4.08934 R3 2.02959 0.00014 0.00000 -0.00149 -0.00149 2.02811 R4 2.03319 -0.00072 0.00000 -0.00568 -0.00568 2.02751 R5 2.62040 0.00303 0.00000 -0.00300 -0.00302 2.61738 R6 2.03891 -0.00287 0.00000 0.00285 0.00285 2.04177 R7 3.91622 0.00420 0.00000 0.13385 0.13372 4.04994 R8 2.03012 0.00001 0.00000 -0.00341 -0.00341 2.02670 R9 2.03344 -0.00015 0.00000 -0.00449 -0.00449 2.02895 R10 2.62287 -0.00167 0.00000 -0.03632 -0.03635 2.58651 R11 2.02781 0.00017 0.00000 -0.00093 -0.00093 2.02688 R12 2.02966 0.00037 0.00000 -0.00186 -0.00186 2.02780 R13 2.60279 0.00065 0.00000 0.00109 0.00111 2.60390 R14 2.05177 -0.00748 0.00000 -0.02022 -0.02022 2.03155 R15 2.02850 -0.00039 0.00000 -0.00008 -0.00008 2.02842 R16 2.03092 0.00012 0.00000 -0.00398 -0.00398 2.02695 A1 1.85272 -0.00301 0.00000 -0.04808 -0.04698 1.80573 A2 2.11216 -0.00152 0.00000 -0.02150 -0.02098 2.09118 A3 2.04702 0.00119 0.00000 0.00766 0.00648 2.05350 A4 1.73446 0.00441 0.00000 0.05734 0.05678 1.79124 A5 1.60059 -0.00110 0.00000 -0.02303 -0.02374 1.57686 A6 1.98930 0.00027 0.00000 0.02374 0.02401 2.01331 A7 2.04856 0.00758 0.00000 0.04791 0.04460 2.09316 A8 2.08015 -0.00340 0.00000 0.00990 0.00656 2.08671 A9 2.08255 -0.00379 0.00000 -0.00440 -0.00816 2.07439 A10 1.83125 -0.00013 0.00000 -0.02218 -0.02160 1.80965 A11 2.11109 -0.00011 0.00000 0.01977 0.01756 2.12865 A12 2.02488 0.00085 0.00000 0.03557 0.03263 2.05751 A13 1.74569 0.00114 0.00000 -0.03640 -0.03631 1.70938 A14 1.64724 -0.00201 0.00000 -0.07118 -0.07031 1.57693 A15 1.99435 -0.00025 0.00000 0.01791 0.01406 2.00841 A16 1.79390 -0.00121 0.00000 -0.05506 -0.05434 1.73956 A17 1.61183 0.00054 0.00000 -0.00010 0.00088 1.61272 A18 1.73888 0.00358 0.00000 -0.04825 -0.04787 1.69101 A19 2.10286 -0.00060 0.00000 0.02459 0.02318 2.12604 A20 2.05906 -0.00008 0.00000 0.03248 0.02920 2.08826 A21 2.01374 -0.00070 0.00000 -0.00715 -0.00872 2.00502 A22 2.10677 0.00752 0.00000 0.07041 0.06866 2.17543 A23 2.05098 -0.00398 0.00000 -0.01380 -0.01642 2.03456 A24 2.04405 -0.00351 0.00000 -0.01175 -0.01417 2.02988 A25 1.76053 0.00076 0.00000 -0.03008 -0.02878 1.73175 A26 1.62845 0.00040 0.00000 0.03189 0.03098 1.65943 A27 1.73346 0.00091 0.00000 -0.01995 -0.01979 1.71367 A28 2.12113 -0.00325 0.00000 -0.03711 -0.03695 2.08418 A29 2.05790 0.00227 0.00000 0.03703 0.03647 2.09437 A30 2.00780 -0.00003 0.00000 0.00804 0.00831 2.01610 D1 1.05808 -0.00139 0.00000 0.00585 0.00594 1.06402 D2 -1.68289 -0.00158 0.00000 -0.13487 -0.13582 -1.81870 D3 3.01013 0.00118 0.00000 0.03127 0.03217 3.04230 D4 0.26916 0.00098 0.00000 -0.10944 -0.10958 0.15959 D5 -0.69807 0.00120 0.00000 0.05812 0.05843 -0.63964 D6 2.84414 0.00100 0.00000 -0.08259 -0.08332 2.76082 D7 0.09632 -0.00203 0.00000 0.03954 0.03885 0.13517 D8 -2.05026 0.00108 0.00000 0.07532 0.07486 -1.97540 D9 2.20756 0.00090 0.00000 0.06325 0.06303 2.27060 D10 -2.10749 -0.00120 0.00000 0.05617 0.05612 -2.05137 D11 2.02911 0.00192 0.00000 0.09196 0.09213 2.12124 D12 0.00375 0.00173 0.00000 0.07988 0.08030 0.08405 D13 2.17476 -0.00174 0.00000 0.03025 0.03044 2.20520 D14 0.02817 0.00138 0.00000 0.06603 0.06645 0.09462 D15 -1.99719 0.00120 0.00000 0.05396 0.05462 -1.94257 D16 -1.15648 0.00056 0.00000 -0.07758 -0.07773 -1.23420 D17 -3.10612 -0.00075 0.00000 -0.02475 -0.02411 -3.13023 D18 0.63412 -0.00155 0.00000 -0.16016 -0.16110 0.47301 D19 1.58392 0.00085 0.00000 0.06675 0.06641 1.65033 D20 -0.36572 -0.00045 0.00000 0.11958 0.12003 -0.24569 D21 -2.90867 -0.00126 0.00000 -0.01583 -0.01696 -2.92564 D22 0.11692 -0.00090 0.00000 0.06615 0.06693 0.18385 D23 2.24627 -0.00160 0.00000 0.08130 0.08163 2.32790 D24 -2.00823 -0.00173 0.00000 0.06773 0.06734 -1.94088 D25 2.31591 -0.00055 0.00000 0.06237 0.06248 2.37839 D26 -1.83793 -0.00125 0.00000 0.07752 0.07717 -1.76076 D27 0.19076 -0.00138 0.00000 0.06395 0.06289 0.25365 D28 -1.94963 -0.00108 0.00000 0.05808 0.05873 -1.89090 D29 0.17972 -0.00178 0.00000 0.07322 0.07342 0.25314 D30 2.20841 -0.00191 0.00000 0.05965 0.05914 2.26755 D31 1.12834 -0.00338 0.00000 0.00709 0.00790 1.13623 D32 -1.57875 -0.00251 0.00000 -0.10261 -0.10209 -1.68085 D33 -0.62587 -0.00306 0.00000 0.03413 0.03494 -0.59092 D34 2.95023 -0.00219 0.00000 -0.07557 -0.07505 2.87518 D35 3.01933 0.00013 0.00000 -0.07257 -0.07306 2.94627 D36 0.31224 0.00101 0.00000 -0.18227 -0.18305 0.12918 D37 -1.21727 0.00297 0.00000 -0.07569 -0.07618 -1.29345 D38 0.54130 0.00294 0.00000 -0.06844 -0.06821 0.47308 D39 -3.08055 0.00061 0.00000 -0.04694 -0.04704 -3.12759 D40 1.49148 0.00197 0.00000 0.03300 0.03293 1.52441 D41 -3.03314 0.00195 0.00000 0.04024 0.04090 -2.99224 D42 -0.37180 -0.00038 0.00000 0.06174 0.06208 -0.30972 Item Value Threshold Converged? Maximum Force 0.008235 0.000450 NO RMS Force 0.002482 0.000300 NO Maximum Displacement 0.209208 0.001800 NO RMS Displacement 0.056375 0.001200 NO Predicted change in Energy=-2.192288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111869 3.001723 1.741756 2 6 0 -0.156074 1.660195 1.915334 3 6 0 -0.012716 0.783695 0.852519 4 6 0 -1.638693 1.292857 -0.447473 5 6 0 -2.055757 2.451955 0.149146 6 6 0 -1.308054 3.606883 0.225041 7 1 0 -0.086750 3.692981 2.538329 8 1 0 -0.699124 1.333998 2.790592 9 1 0 -2.876467 2.369613 0.838630 10 1 0 -0.566695 3.805199 -0.525445 11 1 0 -1.704273 4.470531 0.722656 12 1 0 0.925744 3.267427 1.095110 13 1 0 -0.222012 -0.263801 0.948279 14 1 0 0.691145 1.038550 0.082838 15 1 0 -1.004544 1.298615 -1.312488 16 1 0 -2.202837 0.390879 -0.307282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378992 0.000000 3 C 2.392887 1.385055 0.000000 4 C 3.282897 2.813530 2.143135 0.000000 5 C 2.745405 2.712028 2.729806 1.368725 0.000000 6 C 2.163983 2.823781 3.168914 2.432348 1.377925 7 H 1.073227 2.127240 3.363240 4.133297 3.335466 8 H 2.130510 1.080456 2.128407 3.371877 3.172935 9 H 3.185176 3.010499 3.273591 2.084599 1.075050 10 H 2.499245 3.275219 3.366774 2.732604 2.122180 11 H 2.548399 3.423068 4.058447 3.386904 2.127699 12 H 1.072913 2.103875 2.666173 3.585363 3.232520 13 H 3.377089 2.154369 1.072485 2.525529 3.372917 14 H 2.634695 2.112407 1.073675 2.402924 3.089916 15 H 3.670880 3.357004 2.436415 1.072581 2.138134 16 H 4.046347 3.277258 2.509198 1.073068 2.116127 6 7 8 9 10 6 C 0.000000 7 H 2.617308 0.000000 8 H 3.481214 2.450192 0.000000 9 H 2.089796 3.524600 3.102173 0.000000 10 H 1.073393 3.103169 4.137690 3.042475 0.000000 11 H 1.072613 2.552966 3.889027 2.408598 1.815078 12 H 2.421178 1.813594 3.041875 3.915183 2.267768 13 H 4.084698 4.266460 2.484897 3.740725 4.341364 14 H 3.257814 3.698725 3.058115 3.882113 3.099438 15 H 2.790021 4.626460 4.114584 3.046054 2.663478 16 H 3.380337 4.845535 3.570357 2.383753 3.792379 11 12 13 14 15 11 H 0.000000 12 H 2.916020 0.000000 13 H 4.966076 3.715976 0.000000 14 H 4.233898 2.459192 1.810790 0.000000 15 H 3.833078 3.660432 2.857371 2.211318 0.000000 16 H 4.237086 4.475404 2.434894 2.991120 1.808405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275921 1.010776 0.118284 2 6 0 -1.360535 -0.260384 -0.409554 3 6 0 -0.810782 -1.331185 0.275673 4 6 0 1.301692 -1.022068 0.088785 5 6 0 1.303780 0.245801 -0.426880 6 6 0 0.855449 1.364095 0.241770 7 1 0 -1.620190 1.850468 -0.454614 8 1 0 -1.632673 -0.389654 -1.447154 9 1 0 1.384447 0.330153 -1.495575 10 1 0 0.886363 1.384630 1.314522 11 1 0 0.879553 2.322347 -0.239553 12 1 0 -1.361427 1.114737 1.182719 13 1 0 -0.848787 -2.331448 -0.109367 14 1 0 -0.733729 -1.257518 1.344043 15 1 0 1.466857 -1.208409 1.132062 16 1 0 1.497488 -1.857509 -0.555557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358202 3.8002192 2.4084803 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4852675500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993614 0.000392 -0.005241 -0.112706 Ang= 12.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724505. 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) = -231.598623099 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256624 0.000436720 -0.001323077 2 6 0.010482024 -0.012478888 0.002133297 3 6 -0.001443835 0.002869104 0.004250824 4 6 0.009031434 -0.008867124 0.005559996 5 6 -0.014934538 0.012756746 -0.007561879 6 6 0.000332562 -0.004576529 0.004069373 7 1 0.000687642 0.000745996 0.000068354 8 1 -0.002462459 0.002517983 -0.005421694 9 1 0.000082867 -0.000439067 0.002304084 10 1 0.001084615 0.000541692 -0.000136202 11 1 -0.000853127 0.000481493 -0.000879697 12 1 -0.001120550 0.003126024 -0.001738619 13 1 0.001346826 -0.000322091 0.003212803 14 1 0.001546365 -0.001248031 0.000252980 15 1 0.000765600 0.002436216 -0.000175240 16 1 -0.004802052 0.002019755 -0.004615301 ------------------------------------------------------------------- Cartesian Forces: Max 0.014934538 RMS 0.004806844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007432365 RMS 0.002386329 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18669 0.00124 0.01323 0.01581 0.01708 Eigenvalues --- 0.02051 0.02271 0.02478 0.02659 0.03659 Eigenvalues --- 0.03817 0.04725 0.05184 0.05400 0.05629 Eigenvalues --- 0.05791 0.06154 0.06834 0.07218 0.07602 Eigenvalues --- 0.07654 0.08863 0.09691 0.11745 0.14928 Eigenvalues --- 0.15233 0.21714 0.27917 0.32485 0.32989 Eigenvalues --- 0.34920 0.35066 0.35256 0.35513 0.35725 Eigenvalues --- 0.35897 0.35917 0.36033 0.39007 0.40795 Eigenvalues --- 0.43950 0.676591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59554 -0.52675 -0.24486 -0.23422 0.21524 R1 D35 D36 A25 D42 1 0.19919 -0.13303 -0.11625 0.11442 -0.11167 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05346 0.19919 0.00216 -0.18669 2 R2 -0.58218 -0.52675 0.00021 0.00124 3 R3 0.00457 -0.00334 -0.00004 0.01323 4 R4 0.00344 -0.00248 -0.00338 0.01581 5 R5 -0.05288 -0.23422 -0.00184 0.01708 6 R6 0.00002 -0.00098 0.00016 0.02051 7 R7 0.58343 0.59554 0.00227 0.02271 8 R8 -0.00450 0.00146 0.00110 0.02478 9 R9 -0.00338 0.00510 0.00141 0.02659 10 R10 -0.05246 -0.24486 0.00008 0.03659 11 R11 -0.00338 0.00295 -0.00259 0.03817 12 R12 -0.00451 0.00040 -0.00032 0.04725 13 R13 0.05193 0.21524 -0.00279 0.05184 14 R14 0.00003 0.00209 0.00196 0.05400 15 R15 0.00344 -0.00402 -0.00050 0.05629 16 R16 0.00457 -0.00378 0.00071 0.05791 17 A1 0.10888 0.07571 -0.00002 0.06154 18 A2 -0.04481 -0.02638 0.00047 0.06834 19 A3 -0.01561 -0.04349 -0.00068 0.07218 20 A4 0.04118 0.00212 -0.00443 0.07602 21 A5 0.00282 0.05343 0.00148 0.07654 22 A6 -0.02114 0.00117 -0.00141 0.08863 23 A7 -0.01092 0.00520 0.00143 0.09691 24 A8 -0.00330 -0.01864 0.00046 0.11745 25 A9 0.01423 0.00938 -0.00457 0.14928 26 A10 -0.11206 -0.08637 0.01015 0.15233 27 A11 0.04324 0.03955 -0.00889 0.21714 28 A12 0.00770 0.00741 0.00027 0.27917 29 A13 -0.03919 -0.00844 0.00307 0.32485 30 A14 0.00143 0.00653 -0.00225 0.32989 31 A15 0.01746 -0.00726 0.00009 0.34920 32 A16 -0.10902 -0.09014 0.00046 0.35066 33 A17 0.00338 -0.02451 -0.00010 0.35256 34 A18 -0.04189 -0.02051 0.00183 0.35513 35 A19 0.01334 0.03758 0.00029 0.35725 36 A20 0.02773 0.03005 -0.00049 0.35897 37 A21 0.01614 -0.01588 0.00130 0.35917 38 A22 0.01104 0.01198 0.00089 0.36033 39 A23 0.00354 -0.02065 -0.00211 0.39007 40 A24 -0.01433 0.00400 -0.00908 0.40795 41 A25 0.10968 0.11442 0.00629 0.43950 42 A26 -0.00149 0.01090 0.00878 0.67659 43 A27 0.04318 -0.00499 0.000001000.00000 44 A28 -0.01177 -0.03365 0.000001000.00000 45 A29 -0.03700 -0.02700 0.000001000.00000 46 A30 -0.01952 0.00609 0.000001000.00000 47 D1 0.05712 0.04222 0.000001000.00000 48 D2 0.05495 0.05866 0.000001000.00000 49 D3 0.16544 0.08657 0.000001000.00000 50 D4 0.16327 0.10302 0.000001000.00000 51 D5 -0.00237 -0.04926 0.000001000.00000 52 D6 -0.00455 -0.03281 0.000001000.00000 53 D7 0.00932 0.00125 0.000001000.00000 54 D8 -0.00020 0.01038 0.000001000.00000 55 D9 0.01269 0.00275 0.000001000.00000 56 D10 -0.00743 -0.00377 0.000001000.00000 57 D11 -0.01694 0.00536 0.000001000.00000 58 D12 -0.00405 -0.00227 0.000001000.00000 59 D13 0.00887 -0.01872 0.000001000.00000 60 D14 -0.00065 -0.00959 0.000001000.00000 61 D15 0.01224 -0.01722 0.000001000.00000 62 D16 0.05285 0.05320 0.000001000.00000 63 D17 0.16533 0.10938 0.000001000.00000 64 D18 -0.00661 0.01422 0.000001000.00000 65 D19 0.05246 0.03274 0.000001000.00000 66 D20 0.16493 0.08891 0.000001000.00000 67 D21 -0.00701 -0.00624 0.000001000.00000 68 D22 -0.00470 -0.01891 0.000001000.00000 69 D23 -0.00766 -0.00037 0.000001000.00000 70 D24 0.00485 -0.02234 0.000001000.00000 71 D25 -0.01231 -0.00931 0.000001000.00000 72 D26 -0.01528 0.00924 0.000001000.00000 73 D27 -0.00277 -0.01274 0.000001000.00000 74 D28 0.00273 -0.01624 0.000001000.00000 75 D29 -0.00024 0.00230 0.000001000.00000 76 D30 0.01227 -0.01968 0.000001000.00000 77 D31 -0.05795 -0.06145 0.000001000.00000 78 D32 -0.05610 -0.04467 0.000001000.00000 79 D33 0.00576 0.01702 0.000001000.00000 80 D34 0.00762 0.03380 0.000001000.00000 81 D35 -0.16761 -0.13303 0.000001000.00000 82 D36 -0.16575 -0.11625 0.000001000.00000 83 D37 -0.05633 -0.03211 0.000001000.00000 84 D38 0.00522 0.04088 0.000001000.00000 85 D39 -0.16652 -0.09081 0.000001000.00000 86 D40 -0.05521 -0.05297 0.000001000.00000 87 D41 0.00634 0.02001 0.000001000.00000 88 D42 -0.16540 -0.11167 0.000001000.00000 RFO step: Lambda0=2.500129451D-05 Lambda=-3.42033038D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02499260 RMS(Int)= 0.00096424 Iteration 2 RMS(Cart)= 0.00076096 RMS(Int)= 0.00052805 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00052805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60592 0.00541 0.00000 0.01860 0.01846 2.62438 R2 4.08934 0.00185 0.00000 -0.07020 -0.07005 4.01928 R3 2.02811 0.00040 0.00000 0.00161 0.00161 2.02971 R4 2.02751 0.00097 0.00000 0.00320 0.00320 2.03071 R5 2.61738 -0.00645 0.00000 -0.00644 -0.00679 2.61059 R6 2.04177 -0.00391 0.00000 -0.00374 -0.00374 2.03803 R7 4.04994 0.00666 0.00000 -0.04722 -0.04734 4.00260 R8 2.02670 0.00034 0.00000 0.00194 0.00194 2.02865 R9 2.02895 0.00054 0.00000 0.00254 0.00254 2.03149 R10 2.58651 0.00743 0.00000 0.03456 0.03485 2.62136 R11 2.02688 0.00061 0.00000 0.00158 0.00158 2.02847 R12 2.02780 0.00022 0.00000 0.00256 0.00256 2.03036 R13 2.60390 -0.00212 0.00000 -0.00081 -0.00065 2.60325 R14 2.03155 0.00145 0.00000 0.00750 0.00750 2.03905 R15 2.02842 0.00094 0.00000 0.00143 0.00143 2.02985 R16 2.02695 0.00029 0.00000 0.00240 0.00240 2.02934 A1 1.80573 0.00192 0.00000 0.02292 0.02323 1.82897 A2 2.09118 0.00055 0.00000 0.00492 0.00481 2.09599 A3 2.05350 0.00073 0.00000 0.00246 0.00228 2.05578 A4 1.79124 -0.00154 0.00000 -0.02077 -0.02091 1.77033 A5 1.57686 -0.00165 0.00000 0.01314 0.01285 1.58970 A6 2.01331 -0.00072 0.00000 -0.01602 -0.01594 1.99737 A7 2.09316 -0.00010 0.00000 -0.01649 -0.01698 2.07619 A8 2.08671 -0.00087 0.00000 -0.00337 -0.00409 2.08262 A9 2.07439 0.00041 0.00000 0.00491 0.00408 2.07848 A10 1.80965 0.00008 0.00000 -0.00356 -0.00359 1.80606 A11 2.12865 -0.00096 0.00000 -0.00757 -0.00792 2.12073 A12 2.05751 -0.00055 0.00000 -0.01316 -0.01343 2.04408 A13 1.70938 0.00296 0.00000 0.02801 0.02808 1.73746 A14 1.57693 -0.00029 0.00000 0.03103 0.03109 1.60803 A15 2.00841 0.00030 0.00000 -0.00320 -0.00421 2.00420 A16 1.73956 0.00334 0.00000 0.04250 0.04330 1.78287 A17 1.61272 -0.00237 0.00000 -0.03071 -0.03056 1.58215 A18 1.69101 0.00405 0.00000 0.06513 0.06532 1.75633 A19 2.12604 -0.00032 0.00000 -0.00772 -0.00808 2.11796 A20 2.08826 -0.00247 0.00000 -0.02442 -0.02744 2.06082 A21 2.00502 0.00091 0.00000 0.00319 0.00299 2.00801 A22 2.17543 -0.00396 0.00000 -0.04633 -0.04674 2.12869 A23 2.03456 0.00116 0.00000 0.01074 0.01014 2.04470 A24 2.02988 0.00190 0.00000 0.01856 0.01771 2.04759 A25 1.73175 0.00269 0.00000 0.02378 0.02455 1.75630 A26 1.65943 -0.00416 0.00000 -0.01089 -0.01089 1.64854 A27 1.71367 0.00257 0.00000 0.01155 0.01101 1.72469 A28 2.08418 0.00140 0.00000 0.00185 0.00160 2.08578 A29 2.09437 -0.00198 0.00000 -0.00763 -0.00789 2.08649 A30 2.01610 0.00004 0.00000 -0.00541 -0.00538 2.01072 D1 1.06402 0.00006 0.00000 -0.01251 -0.01243 1.05158 D2 -1.81870 0.00244 0.00000 0.05239 0.05227 -1.76643 D3 3.04230 -0.00020 0.00000 -0.01949 -0.01934 3.02296 D4 0.15959 0.00218 0.00000 0.04541 0.04536 0.20494 D5 -0.63964 0.00069 0.00000 -0.04152 -0.04153 -0.68118 D6 2.76082 0.00307 0.00000 0.02339 0.02317 2.78399 D7 0.13517 0.00140 0.00000 0.02131 0.02080 0.15598 D8 -1.97540 0.00042 0.00000 0.01726 0.01694 -1.95846 D9 2.27060 0.00079 0.00000 0.02307 0.02288 2.29347 D10 -2.05137 0.00063 0.00000 0.01500 0.01480 -2.03657 D11 2.12124 -0.00036 0.00000 0.01096 0.01093 2.13217 D12 0.08405 0.00002 0.00000 0.01676 0.01687 0.10092 D13 2.20520 0.00196 0.00000 0.03063 0.03052 2.23572 D14 0.09462 0.00098 0.00000 0.02659 0.02666 0.12128 D15 -1.94257 0.00135 0.00000 0.03239 0.03260 -1.90997 D16 -1.23420 0.00334 0.00000 0.01997 0.02002 -1.21419 D17 -3.13023 -0.00002 0.00000 -0.00937 -0.00917 -3.13940 D18 0.47301 0.00287 0.00000 0.05023 0.05012 0.52313 D19 1.65033 0.00079 0.00000 -0.04566 -0.04572 1.60461 D20 -0.24569 -0.00258 0.00000 -0.07501 -0.07491 -0.32060 D21 -2.92564 0.00032 0.00000 -0.01541 -0.01562 -2.94126 D22 0.18385 -0.00140 0.00000 0.00157 0.00261 0.18646 D23 2.32790 -0.00174 0.00000 -0.00662 -0.00652 2.32137 D24 -1.94088 -0.00076 0.00000 -0.00135 -0.00235 -1.94323 D25 2.37839 -0.00123 0.00000 0.00333 0.00414 2.38253 D26 -1.76076 -0.00157 0.00000 -0.00486 -0.00499 -1.76575 D27 0.25365 -0.00059 0.00000 0.00041 -0.00081 0.25284 D28 -1.89090 -0.00076 0.00000 0.00702 0.00822 -1.88268 D29 0.25314 -0.00110 0.00000 -0.00117 -0.00091 0.25223 D30 2.26755 -0.00012 0.00000 0.00409 0.00326 2.27081 D31 1.13623 -0.00330 0.00000 -0.04540 -0.04481 1.09143 D32 -1.68085 -0.00047 0.00000 0.01226 0.01243 -1.66842 D33 -0.59092 -0.00254 0.00000 -0.03407 -0.03373 -0.62465 D34 2.87518 0.00028 0.00000 0.02360 0.02351 2.89869 D35 2.94627 0.00285 0.00000 0.05127 0.05089 2.99716 D36 0.12918 0.00568 0.00000 0.10893 0.10813 0.23732 D37 -1.29345 0.00587 0.00000 0.04682 0.04623 -1.24722 D38 0.47308 0.00298 0.00000 0.04890 0.04879 0.52187 D39 -3.12759 0.00170 0.00000 0.02018 0.01988 -3.10770 D40 1.52441 0.00293 0.00000 -0.01197 -0.01239 1.51202 D41 -2.99224 0.00004 0.00000 -0.00989 -0.00983 -3.00207 D42 -0.30972 -0.00125 0.00000 -0.03861 -0.03874 -0.34846 Item Value Threshold Converged? Maximum Force 0.007432 0.000450 NO RMS Force 0.002386 0.000300 NO Maximum Displacement 0.077400 0.001800 NO RMS Displacement 0.025093 0.001200 NO Predicted change in Energy=-1.819453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100396 2.996880 1.719024 2 6 0 -0.144625 1.643643 1.912347 3 6 0 -0.006198 0.779486 0.843465 4 6 0 -1.627089 1.292890 -0.419632 5 6 0 -2.087361 2.466801 0.158560 6 6 0 -1.303425 3.596778 0.238090 7 1 0 -0.106074 3.699206 2.504996 8 1 0 -0.714300 1.327502 2.771787 9 1 0 -2.909344 2.384499 0.852719 10 1 0 -0.558600 3.777972 -0.514374 11 1 0 -1.687873 4.475053 0.721883 12 1 0 0.920871 3.271397 1.081653 13 1 0 -0.187200 -0.273647 0.946321 14 1 0 0.715476 1.042185 0.091243 15 1 0 -0.974209 1.308550 -1.271530 16 1 0 -2.235681 0.412103 -0.329011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388761 0.000000 3 C 2.386378 1.381463 0.000000 4 C 3.234445 2.785471 2.118085 0.000000 5 C 2.739035 2.743644 2.765388 1.387164 0.000000 6 C 2.126913 2.821470 3.160129 2.417697 1.377581 7 H 1.074078 2.139639 3.360867 4.081334 3.309090 8 H 2.135149 1.078477 2.126066 3.319569 3.164215 9 H 3.191242 3.052105 3.317290 2.110608 1.079020 10 H 2.456104 3.258176 3.337634 2.706710 2.123469 11 H 2.525311 3.437397 4.062024 3.381259 2.123676 12 H 1.074607 2.115400 2.669422 3.558152 3.247912 13 H 3.372851 2.147329 1.073513 2.528467 3.426549 14 H 2.617026 2.101891 1.075017 2.410696 3.144830 15 H 3.598422 3.307200 2.385405 1.073419 2.150770 16 H 4.041383 3.303467 2.545637 1.074422 2.116958 6 7 8 9 10 6 C 0.000000 7 H 2.565736 0.000000 8 H 3.452000 2.462944 0.000000 9 H 2.103892 3.509528 3.101336 0.000000 10 H 1.074150 3.054108 4.102183 3.055602 0.000000 11 H 1.073882 2.506694 3.880339 2.424773 1.813701 12 H 2.401034 1.806527 3.051076 3.938216 2.234448 13 H 4.089957 4.268443 2.484721 3.805860 4.322868 14 H 3.259367 3.682513 3.051391 3.939666 3.078079 15 H 2.761037 4.553135 4.051707 3.068362 2.616116 16 H 3.366432 4.834446 3.573165 2.395966 3.765108 11 12 13 14 15 11 H 0.000000 12 H 2.895474 0.000000 13 H 4.985233 3.716649 0.000000 14 H 4.237732 2.447955 1.810359 0.000000 15 H 3.809167 3.602994 2.835771 2.187038 0.000000 16 H 4.232262 4.486576 2.508585 3.046793 1.811980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119123 1.151510 0.110420 2 6 0 -1.384468 -0.103064 -0.422774 3 6 0 -0.972965 -1.225018 0.270281 4 6 0 1.137208 -1.165908 0.097191 5 6 0 1.351676 0.099570 -0.428919 6 6 0 1.000905 1.242779 0.255013 7 1 0 -1.331773 2.035580 -0.461283 8 1 0 -1.621733 -0.192059 -1.471056 9 1 0 1.457535 0.176115 -1.500003 10 1 0 1.011428 1.240923 1.329109 11 1 0 1.155935 2.202018 -0.202206 12 1 0 -1.217324 1.275088 1.173371 13 1 0 -1.154788 -2.214274 -0.104876 14 1 0 -0.927353 -1.149797 1.341693 15 1 0 1.241044 -1.358797 1.148019 16 1 0 1.307636 -2.014011 -0.540037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5479248 3.8173379 2.4256466 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6571806040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998073 -0.001071 0.005782 0.061770 Ang= -7.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724548. 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) = -231.600438559 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001237179 -0.002870474 0.002882746 2 6 0.006999892 0.002507523 0.000104630 3 6 0.000371446 -0.001608186 0.003107859 4 6 -0.002558785 0.000913662 0.008245357 5 6 -0.001167179 -0.003328750 -0.010508702 6 6 -0.002187986 0.000222940 0.005709594 7 1 0.000861815 -0.000851861 0.001077227 8 1 -0.001287078 0.001557116 -0.003511567 9 1 0.001388407 0.000451994 -0.001968251 10 1 -0.000300113 -0.000144520 -0.000298845 11 1 0.000183334 0.000582432 -0.000923329 12 1 -0.001529220 0.001256759 -0.001327328 13 1 -0.000057641 0.000116996 0.001736272 14 1 -0.000089572 -0.001682518 -0.000547846 15 1 -0.001674739 0.002997571 -0.000756173 16 1 -0.000189760 -0.000120684 -0.003021645 ------------------------------------------------------------------- Cartesian Forces: Max 0.010508702 RMS 0.002818491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005225774 RMS 0.001500064 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.18604 0.00422 0.01113 0.01355 0.01698 Eigenvalues --- 0.02046 0.02411 0.02583 0.02892 0.03609 Eigenvalues --- 0.03724 0.04729 0.05199 0.05426 0.05641 Eigenvalues --- 0.05791 0.06139 0.06813 0.07198 0.07459 Eigenvalues --- 0.07698 0.08839 0.09615 0.11460 0.14854 Eigenvalues --- 0.15399 0.21641 0.27857 0.32398 0.32980 Eigenvalues --- 0.34920 0.35068 0.35255 0.35513 0.35725 Eigenvalues --- 0.35897 0.35915 0.36037 0.39006 0.41048 Eigenvalues --- 0.43863 0.668141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59341 -0.53732 -0.24077 -0.23454 0.21495 R1 D35 A25 D42 D17 1 0.20104 -0.12152 0.11610 -0.11370 0.10474 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05335 0.20104 0.00217 -0.18604 2 R2 -0.58387 -0.53732 0.00021 0.00422 3 R3 0.00449 -0.00320 -0.00228 0.01113 4 R4 0.00336 -0.00222 0.00008 0.01355 5 R5 -0.05180 -0.23454 -0.00008 0.01698 6 R6 -0.00004 -0.00065 0.00033 0.02046 7 R7 0.58193 0.59341 0.00023 0.02411 8 R8 -0.00460 0.00160 0.00030 0.02583 9 R9 -0.00346 0.00535 -0.00056 0.02892 10 R10 -0.05363 -0.24077 -0.00067 0.03609 11 R11 -0.00347 0.00306 -0.00064 0.03724 12 R12 -0.00459 0.00087 -0.00003 0.04729 13 R13 0.05161 0.21495 -0.00021 0.05199 14 R14 -0.00004 0.00262 0.00000 0.05426 15 R15 0.00336 -0.00404 0.00045 0.05641 16 R16 0.00448 -0.00351 -0.00024 0.05791 17 A1 0.10980 0.07764 -0.00050 0.06139 18 A2 -0.04468 -0.02505 -0.00055 0.06813 19 A3 -0.01801 -0.04551 0.00038 0.07198 20 A4 0.03955 -0.00049 -0.00093 0.07459 21 A5 0.00252 0.05574 -0.00023 0.07698 22 A6 -0.02155 -0.00138 -0.00058 0.08839 23 A7 -0.00980 0.00401 0.00058 0.09615 24 A8 -0.00369 -0.01899 0.00039 0.11460 25 A9 0.01339 0.00882 -0.00016 0.14854 26 A10 -0.10903 -0.08553 -0.00069 0.15399 27 A11 0.04588 0.04089 -0.00026 0.21641 28 A12 0.01148 0.00799 -0.00168 0.27857 29 A13 -0.04049 -0.00592 0.00152 0.32398 30 A14 -0.00182 0.00781 -0.00011 0.32980 31 A15 0.02035 -0.00639 0.00009 0.34920 32 A16 -0.10907 -0.08325 -0.00036 0.35068 33 A17 0.00092 -0.03543 0.00001 0.35255 34 A18 -0.04283 -0.00893 -0.00009 0.35513 35 A19 0.01500 0.03961 -0.00010 0.35725 36 A20 0.03742 0.03159 -0.00011 0.35897 37 A21 0.01857 -0.01172 0.00005 0.35915 38 A22 0.00962 0.00449 -0.00044 0.36037 39 A23 0.00344 -0.01980 0.00017 0.39006 40 A24 -0.01315 0.00755 0.00275 0.41048 41 A25 0.11002 0.11610 0.00004 0.43863 42 A26 -0.00229 0.01125 0.01305 0.66814 43 A27 0.04379 -0.00406 0.000001000.00000 44 A28 -0.01223 -0.03553 0.000001000.00000 45 A29 -0.04016 -0.02860 0.000001000.00000 46 A30 -0.02017 0.00475 0.000001000.00000 47 D1 0.05696 0.04068 0.000001000.00000 48 D2 0.05481 0.06003 0.000001000.00000 49 D3 0.16488 0.08427 0.000001000.00000 50 D4 0.16273 0.10362 0.000001000.00000 51 D5 -0.00302 -0.05405 0.000001000.00000 52 D6 -0.00517 -0.03470 0.000001000.00000 53 D7 0.00892 0.00579 0.000001000.00000 54 D8 -0.00028 0.01592 0.000001000.00000 55 D9 0.01371 0.00933 0.000001000.00000 56 D10 -0.00756 0.00014 0.000001000.00000 57 D11 -0.01676 0.01027 0.000001000.00000 58 D12 -0.00277 0.00368 0.000001000.00000 59 D13 0.00938 -0.01135 0.000001000.00000 60 D14 0.00019 -0.00121 0.000001000.00000 61 D15 0.01417 -0.00781 0.000001000.00000 62 D16 0.05540 0.05346 0.000001000.00000 63 D17 0.16556 0.10474 0.000001000.00000 64 D18 -0.00396 0.01737 0.000001000.00000 65 D19 0.05436 0.02895 0.000001000.00000 66 D20 0.16452 0.08023 0.000001000.00000 67 D21 -0.00500 -0.00714 0.000001000.00000 68 D22 -0.00597 -0.01559 0.000001000.00000 69 D23 -0.00655 0.00361 0.000001000.00000 70 D24 0.00823 -0.01686 0.000001000.00000 71 D25 -0.01404 -0.00578 0.000001000.00000 72 D26 -0.01462 0.01343 0.000001000.00000 73 D27 0.00017 -0.00704 0.000001000.00000 74 D28 0.00143 -0.01143 0.000001000.00000 75 D29 0.00085 0.00777 0.000001000.00000 76 D30 0.01564 -0.01269 0.000001000.00000 77 D31 -0.06137 -0.07055 0.000001000.00000 78 D32 -0.05816 -0.04908 0.000001000.00000 79 D33 0.00350 0.01406 0.000001000.00000 80 D34 0.00672 0.03553 0.000001000.00000 81 D35 -0.16734 -0.12152 0.000001000.00000 82 D36 -0.16413 -0.10005 0.000001000.00000 83 D37 -0.05472 -0.02670 0.000001000.00000 84 D38 0.00648 0.04723 0.000001000.00000 85 D39 -0.16412 -0.08654 0.000001000.00000 86 D40 -0.05450 -0.05386 0.000001000.00000 87 D41 0.00670 0.02008 0.000001000.00000 88 D42 -0.16390 -0.11370 0.000001000.00000 RFO step: Lambda0=2.528488704D-05 Lambda=-8.17446245D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01730404 RMS(Int)= 0.00030729 Iteration 2 RMS(Cart)= 0.00026228 RMS(Int)= 0.00017957 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62438 -0.00245 0.00000 -0.00814 -0.00827 2.61611 R2 4.01928 0.00289 0.00000 -0.05501 -0.05507 3.96421 R3 2.02971 0.00007 0.00000 0.00114 0.00114 2.03085 R4 2.03071 -0.00006 0.00000 0.00032 0.00032 2.03103 R5 2.61059 -0.00075 0.00000 0.01090 0.01092 2.62151 R6 2.03803 -0.00257 0.00000 -0.00240 -0.00240 2.03563 R7 4.00260 0.00445 0.00000 -0.07205 -0.07201 3.93059 R8 2.02865 0.00006 0.00000 0.00075 0.00075 2.02939 R9 2.03149 -0.00009 0.00000 0.00087 0.00087 2.03236 R10 2.62136 -0.00523 0.00000 -0.01020 -0.01017 2.61119 R11 2.02847 -0.00037 0.00000 -0.00053 -0.00053 2.02793 R12 2.03036 -0.00005 0.00000 -0.00051 -0.00051 2.02985 R13 2.60325 0.00068 0.00000 0.01050 0.01061 2.61386 R14 2.03905 -0.00236 0.00000 0.00114 0.00114 2.04019 R15 2.02985 -0.00002 0.00000 0.00013 0.00013 2.02998 R16 2.02934 -0.00001 0.00000 0.00035 0.00035 2.02970 A1 1.82897 -0.00086 0.00000 -0.00731 -0.00743 1.82154 A2 2.09599 -0.00090 0.00000 -0.00649 -0.00652 2.08947 A3 2.05578 0.00130 0.00000 0.01478 0.01486 2.07064 A4 1.77033 0.00175 0.00000 0.00156 0.00158 1.77190 A5 1.58970 -0.00154 0.00000 0.00813 0.00816 1.59786 A6 1.99737 -0.00002 0.00000 -0.00888 -0.00889 1.98848 A7 2.07619 0.00343 0.00000 0.00845 0.00828 2.08446 A8 2.08262 -0.00213 0.00000 -0.01332 -0.01387 2.06874 A9 2.07848 -0.00164 0.00000 -0.01081 -0.01138 2.06709 A10 1.80606 -0.00005 0.00000 0.00723 0.00730 1.81336 A11 2.12073 0.00007 0.00000 -0.00818 -0.00855 2.11218 A12 2.04408 -0.00027 0.00000 -0.01011 -0.01047 2.03361 A13 1.73746 0.00102 0.00000 0.00690 0.00699 1.74445 A14 1.60803 -0.00047 0.00000 0.03470 0.03471 1.64274 A15 2.00420 -0.00009 0.00000 -0.00537 -0.00589 1.99831 A16 1.78287 0.00058 0.00000 0.01958 0.01960 1.80247 A17 1.58215 0.00000 0.00000 0.00602 0.00632 1.58848 A18 1.75633 0.00216 0.00000 0.00748 0.00704 1.76337 A19 2.11796 -0.00100 0.00000 -0.01794 -0.01826 2.09970 A20 2.06082 -0.00032 0.00000 0.01249 0.01226 2.07308 A21 2.00801 0.00007 0.00000 -0.01104 -0.01118 1.99684 A22 2.12869 0.00276 0.00000 -0.01029 -0.01065 2.11804 A23 2.04470 -0.00143 0.00000 0.00926 0.00902 2.05372 A24 2.04759 -0.00169 0.00000 -0.01093 -0.01092 2.03667 A25 1.75630 0.00163 0.00000 0.02691 0.02711 1.78341 A26 1.64854 -0.00159 0.00000 -0.02098 -0.02115 1.62739 A27 1.72469 0.00096 0.00000 0.00693 0.00683 1.73152 A28 2.08578 -0.00064 0.00000 0.00386 0.00393 2.08971 A29 2.08649 0.00020 0.00000 -0.00299 -0.00323 2.08325 A30 2.01072 -0.00008 0.00000 -0.00764 -0.00761 2.00311 D1 1.05158 -0.00134 0.00000 -0.01465 -0.01468 1.03690 D2 -1.76643 0.00013 0.00000 0.04089 0.04081 -1.72562 D3 3.02296 -0.00022 0.00000 -0.02154 -0.02153 3.00143 D4 0.20494 0.00124 0.00000 0.03400 0.03396 0.23890 D5 -0.68118 0.00053 0.00000 -0.02530 -0.02527 -0.70645 D6 2.78399 0.00199 0.00000 0.03024 0.03022 2.81421 D7 0.15598 -0.00100 0.00000 0.00084 0.00062 0.15659 D8 -1.95846 -0.00025 0.00000 -0.00308 -0.00307 -1.96153 D9 2.29347 0.00001 0.00000 0.00805 0.00812 2.30159 D10 -2.03657 -0.00044 0.00000 0.01059 0.01041 -2.02616 D11 2.13217 0.00031 0.00000 0.00667 0.00672 2.13890 D12 0.10092 0.00057 0.00000 0.01781 0.01791 0.11884 D13 2.23572 -0.00027 0.00000 0.01764 0.01744 2.25316 D14 0.12128 0.00048 0.00000 0.01372 0.01375 0.13503 D15 -1.90997 0.00074 0.00000 0.02486 0.02494 -1.88503 D16 -1.21419 0.00163 0.00000 0.00730 0.00737 -1.20682 D17 -3.13940 0.00034 0.00000 -0.00288 -0.00272 3.14107 D18 0.52313 0.00097 0.00000 0.04864 0.04855 0.57168 D19 1.60461 0.00008 0.00000 -0.04858 -0.04854 1.55607 D20 -0.32060 -0.00122 0.00000 -0.05876 -0.05863 -0.37923 D21 -2.94126 -0.00059 0.00000 -0.00724 -0.00737 -2.94862 D22 0.18646 -0.00110 0.00000 -0.00572 -0.00538 0.18108 D23 2.32137 -0.00205 0.00000 -0.01976 -0.01949 2.30188 D24 -1.94323 -0.00176 0.00000 -0.02899 -0.02880 -1.97203 D25 2.38253 -0.00061 0.00000 -0.00905 -0.00900 2.37353 D26 -1.76575 -0.00156 0.00000 -0.02310 -0.02311 -1.78885 D27 0.25284 -0.00127 0.00000 -0.03233 -0.03241 0.22042 D28 -1.88268 -0.00068 0.00000 -0.00660 -0.00650 -1.88918 D29 0.25223 -0.00163 0.00000 -0.02064 -0.02061 0.23162 D30 2.27081 -0.00133 0.00000 -0.02987 -0.02992 2.24090 D31 1.09143 -0.00279 0.00000 -0.03776 -0.03776 1.05367 D32 -1.66842 -0.00129 0.00000 -0.00042 -0.00033 -1.66875 D33 -0.62465 -0.00285 0.00000 -0.05221 -0.05206 -0.67672 D34 2.89869 -0.00135 0.00000 -0.01487 -0.01464 2.88405 D35 2.99716 0.00006 0.00000 -0.01105 -0.01093 2.98623 D36 0.23732 0.00155 0.00000 0.02629 0.02649 0.26381 D37 -1.24722 0.00278 0.00000 0.03242 0.03234 -1.21488 D38 0.52187 0.00169 0.00000 0.02519 0.02514 0.54701 D39 -3.10770 0.00049 0.00000 0.00772 0.00757 -3.10013 D40 1.51202 0.00134 0.00000 -0.00081 -0.00060 1.51142 D41 -3.00207 0.00025 0.00000 -0.00803 -0.00781 -3.00987 D42 -0.34846 -0.00095 0.00000 -0.02550 -0.02537 -0.37383 Item Value Threshold Converged? Maximum Force 0.005226 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.056075 0.001800 NO RMS Displacement 0.017363 0.001200 NO Predicted change in Energy=-4.120967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103386 3.003630 1.709488 2 6 0 -0.136614 1.653444 1.899005 3 6 0 -0.020005 0.783058 0.825102 4 6 0 -1.622559 1.285877 -0.401810 5 6 0 -2.094712 2.457926 0.157381 6 6 0 -1.294420 3.581771 0.256036 7 1 0 -0.109739 3.698831 2.500823 8 1 0 -0.734793 1.350584 2.742114 9 1 0 -2.917327 2.385779 0.852854 10 1 0 -0.538973 3.764597 -0.485465 11 1 0 -1.681498 4.463879 0.731093 12 1 0 0.923315 3.297690 1.079897 13 1 0 -0.199860 -0.269051 0.943410 14 1 0 0.722538 1.028238 0.086746 15 1 0 -0.980039 1.316157 -1.260805 16 1 0 -2.223937 0.398889 -0.328326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384384 0.000000 3 C 2.393387 1.387241 0.000000 4 C 3.222909 2.763492 2.079981 0.000000 5 C 2.745627 2.741276 2.748717 1.381782 0.000000 6 C 2.097768 2.785374 3.127421 2.410719 1.383196 7 H 1.074681 2.132256 3.364198 4.066479 3.312354 8 H 2.121655 1.077207 2.123192 3.267503 3.123528 9 H 3.200043 3.059921 3.311188 2.111964 1.079621 10 H 2.410294 3.210071 3.297952 2.706512 2.130955 11 H 2.505075 3.413097 4.039535 3.374410 2.126909 12 H 1.074774 2.120833 2.697804 3.567116 3.265689 13 H 3.374800 2.147824 1.073908 2.500299 3.412435 14 H 2.630364 2.100787 1.075477 2.409262 3.160047 15 H 3.583855 3.287785 2.357301 1.073136 2.134804 16 H 4.043982 3.300277 2.517001 1.074153 2.119491 6 7 8 9 10 6 C 0.000000 7 H 2.540913 0.000000 8 H 3.387028 2.441962 0.000000 9 H 2.102479 3.510337 3.066657 0.000000 10 H 1.074220 3.017695 4.035228 3.057582 0.000000 11 H 1.074069 2.487503 3.825319 2.420867 1.809523 12 H 2.382812 1.801984 3.050165 3.953942 2.192406 13 H 4.061943 4.263537 2.478852 3.800126 4.292668 14 H 3.258421 3.694932 3.046095 3.959603 3.067001 15 H 2.744567 4.537004 4.010572 3.060185 2.605868 16 H 3.366931 4.833584 3.542721 2.413236 3.767199 11 12 13 14 15 11 H 0.000000 12 H 2.875189 0.000000 13 H 4.963966 3.741897 0.000000 14 H 4.242429 2.485372 1.807664 0.000000 15 H 3.790496 3.609447 2.824912 2.190333 0.000000 16 H 4.235653 4.504590 2.482004 3.041394 1.805044 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215813 1.049970 0.106075 2 6 0 -1.359649 -0.221317 -0.422753 3 6 0 -0.837013 -1.308031 0.263061 4 6 0 1.221520 -1.058706 0.099965 5 6 0 1.346589 0.215557 -0.419586 6 6 0 0.859132 1.319480 0.256410 7 1 0 -1.501639 1.905485 -0.478165 8 1 0 -1.542083 -0.321286 -1.479682 9 1 0 1.458421 0.312177 -1.489044 10 1 0 0.842429 1.321900 1.330498 11 1 0 0.939398 2.290964 -0.194588 12 1 0 -1.339406 1.184324 1.165232 13 1 0 -0.934345 -2.305229 -0.123463 14 1 0 -0.837834 -1.243870 1.336622 15 1 0 1.344682 -1.228893 1.152338 16 1 0 1.481779 -1.897291 -0.518779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5555405 3.8807240 2.4492708 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4009578978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998947 -0.000117 0.003862 -0.045714 Ang= -5.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600681689 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003016819 -0.000665099 0.004691039 2 6 0.004037940 -0.001298920 -0.001623273 3 6 0.003167779 -0.000390387 0.006115243 4 6 0.001227975 -0.004808882 0.002345017 5 6 0.000089611 0.007508126 -0.002945305 6 6 -0.006840528 -0.000496739 0.001747330 7 1 0.000802485 -0.001041548 0.001040061 8 1 -0.000489980 0.000512493 -0.001666467 9 1 0.000943724 -0.000079177 -0.002894551 10 1 -0.001478308 -0.000614342 -0.001508970 11 1 0.000037239 0.000459531 -0.000585368 12 1 -0.001231085 -0.000198592 -0.001435659 13 1 -0.000409133 0.000215136 0.001614156 14 1 -0.000764790 -0.001598159 -0.001503655 15 1 -0.000948804 0.002250178 -0.001307363 16 1 -0.001160944 0.000246379 -0.002082234 ------------------------------------------------------------------- Cartesian Forces: Max 0.007508126 RMS 0.002462438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006594157 RMS 0.001497326 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.18621 0.00180 0.01068 0.01304 0.01654 Eigenvalues --- 0.02090 0.02405 0.02595 0.02997 0.03609 Eigenvalues --- 0.04548 0.04741 0.05403 0.05505 0.05622 Eigenvalues --- 0.05795 0.06272 0.06940 0.07255 0.07354 Eigenvalues --- 0.07695 0.08815 0.09676 0.11294 0.14810 Eigenvalues --- 0.15392 0.21586 0.27834 0.32174 0.33040 Eigenvalues --- 0.34919 0.35069 0.35254 0.35513 0.35726 Eigenvalues --- 0.35897 0.35920 0.36039 0.39010 0.41211 Eigenvalues --- 0.43636 0.620211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59951 -0.53181 -0.24213 -0.23347 0.21595 R1 D35 D36 A25 D17 1 0.19973 -0.12199 -0.11251 0.11106 0.10218 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05279 0.19973 -0.00195 -0.18621 2 R2 -0.58574 -0.53181 0.00146 0.00180 3 R3 0.00442 -0.00327 0.00005 0.01068 4 R4 0.00329 -0.00207 -0.00045 0.01304 5 R5 -0.05165 -0.23347 0.00054 0.01654 6 R6 -0.00010 0.00061 0.00033 0.02090 7 R7 0.58058 0.59951 0.00005 0.02405 8 R8 -0.00467 0.00139 0.00008 0.02595 9 R9 -0.00353 0.00509 0.00082 0.02997 10 R10 -0.05379 -0.24213 0.00047 0.03609 11 R11 -0.00355 0.00258 -0.00059 0.04548 12 R12 -0.00467 0.00060 -0.00006 0.04741 13 R13 0.05178 0.21595 0.00042 0.05403 14 R14 -0.00008 0.00414 -0.00041 0.05505 15 R15 0.00328 -0.00417 -0.00018 0.05622 16 R16 0.00441 -0.00364 0.00038 0.05795 17 A1 0.11007 0.07592 -0.00135 0.06272 18 A2 -0.04370 -0.02121 0.00115 0.06940 19 A3 -0.01882 -0.04794 -0.00159 0.07255 20 A4 0.04026 0.00077 -0.00048 0.07354 21 A5 0.00083 0.05193 0.00089 0.07695 22 A6 -0.02163 -0.00119 0.00019 0.08815 23 A7 -0.01076 0.00262 -0.00104 0.09676 24 A8 -0.00298 -0.01493 -0.00063 0.11294 25 A9 0.01324 0.01073 -0.00265 0.14810 26 A10 -0.10865 -0.08480 0.00265 0.15392 27 A11 0.04800 0.04385 -0.00196 0.21586 28 A12 0.01530 0.01062 0.00140 0.27834 29 A13 -0.04146 -0.00825 0.00222 0.32174 30 A14 -0.00273 0.00244 0.00177 0.33040 31 A15 0.02277 -0.00410 -0.00005 0.34919 32 A16 -0.10825 -0.08796 0.00040 0.35069 33 A17 -0.00058 -0.04264 0.00000 0.35254 34 A18 -0.04229 -0.01293 0.00013 0.35513 35 A19 0.01691 0.04771 0.00040 0.35726 36 A20 0.04046 0.03372 -0.00003 0.35897 37 A21 0.01982 -0.00917 -0.00035 0.35920 38 A22 0.01021 0.00820 0.00038 0.36039 39 A23 0.00245 -0.01955 -0.00218 0.39010 40 A24 -0.01300 0.00725 -0.00356 0.41211 41 A25 0.11125 0.11106 0.00449 0.43636 42 A26 -0.00373 0.01155 0.01071 0.62021 43 A27 0.04373 -0.00757 0.000001000.00000 44 A28 -0.01187 -0.03149 0.000001000.00000 45 A29 -0.04302 -0.03165 0.000001000.00000 46 A30 -0.02008 0.00588 0.000001000.00000 47 D1 0.05552 0.04151 0.000001000.00000 48 D2 0.05408 0.04376 0.000001000.00000 49 D3 0.16355 0.08657 0.000001000.00000 50 D4 0.16211 0.08882 0.000001000.00000 51 D5 -0.00471 -0.04891 0.000001000.00000 52 D6 -0.00615 -0.04666 0.000001000.00000 53 D7 0.00882 0.00488 0.000001000.00000 54 D8 0.00025 0.01239 0.000001000.00000 55 D9 0.01538 0.00505 0.000001000.00000 56 D10 -0.00789 -0.00432 0.000001000.00000 57 D11 -0.01646 0.00319 0.000001000.00000 58 D12 -0.00132 -0.00416 0.000001000.00000 59 D13 0.00915 -0.01551 0.000001000.00000 60 D14 0.00058 -0.00800 0.000001000.00000 61 D15 0.01572 -0.01534 0.000001000.00000 62 D16 0.05679 0.05081 0.000001000.00000 63 D17 0.16579 0.10218 0.000001000.00000 64 D18 -0.00200 0.00981 0.000001000.00000 65 D19 0.05474 0.04303 0.000001000.00000 66 D20 0.16374 0.09440 0.000001000.00000 67 D21 -0.00406 0.00202 0.000001000.00000 68 D22 -0.00630 -0.01483 0.000001000.00000 69 D23 -0.00678 0.00800 0.000001000.00000 70 D24 0.00872 -0.01236 0.000001000.00000 71 D25 -0.01391 -0.00337 0.000001000.00000 72 D26 -0.01439 0.01947 0.000001000.00000 73 D27 0.00110 -0.00090 0.000001000.00000 74 D28 0.00205 -0.00839 0.000001000.00000 75 D29 0.00158 0.01445 0.000001000.00000 76 D30 0.01707 -0.00591 0.000001000.00000 77 D31 -0.06163 -0.06208 0.000001000.00000 78 D32 -0.05757 -0.05261 0.000001000.00000 79 D33 0.00163 0.02883 0.000001000.00000 80 D34 0.00569 0.03831 0.000001000.00000 81 D35 -0.16827 -0.12199 0.000001000.00000 82 D36 -0.16421 -0.11251 0.000001000.00000 83 D37 -0.05294 -0.03381 0.000001000.00000 84 D38 0.00802 0.03887 0.000001000.00000 85 D39 -0.16222 -0.08511 0.000001000.00000 86 D40 -0.05352 -0.04931 0.000001000.00000 87 D41 0.00745 0.02337 0.000001000.00000 88 D42 -0.16279 -0.10062 0.000001000.00000 RFO step: Lambda0=2.047074094D-05 Lambda=-1.29358222D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04501927 RMS(Int)= 0.00193136 Iteration 2 RMS(Cart)= 0.00175430 RMS(Int)= 0.00086954 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00086954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61611 0.00008 0.00000 0.02910 0.02909 2.64519 R2 3.96421 0.00659 0.00000 -0.03105 -0.03104 3.93317 R3 2.03085 -0.00007 0.00000 0.00107 0.00107 2.03193 R4 2.03103 -0.00015 0.00000 -0.00111 -0.00111 2.02991 R5 2.62151 -0.00226 0.00000 -0.01884 -0.01893 2.60258 R6 2.03563 -0.00118 0.00000 0.00128 0.00128 2.03690 R7 3.93059 0.00495 0.00000 -0.01265 -0.01265 3.91794 R8 2.02939 0.00004 0.00000 0.00226 0.00226 2.03165 R9 2.03236 0.00014 0.00000 0.00039 0.00039 2.03275 R10 2.61119 0.00335 0.00000 0.03453 0.03461 2.64580 R11 2.02793 0.00054 0.00000 0.00592 0.00592 2.03385 R12 2.02985 0.00030 0.00000 0.00284 0.00284 2.03270 R13 2.61386 -0.00420 0.00000 -0.01806 -0.01806 2.59580 R14 2.04019 -0.00258 0.00000 -0.00731 -0.00731 2.03288 R15 2.02998 -0.00010 0.00000 0.00358 0.00358 2.03356 R16 2.02970 0.00011 0.00000 0.00069 0.00069 2.03039 A1 1.82154 0.00034 0.00000 0.03950 0.03938 1.86092 A2 2.08947 -0.00064 0.00000 -0.04544 -0.04636 2.04311 A3 2.07064 0.00005 0.00000 0.00772 0.00699 2.07764 A4 1.77190 0.00094 0.00000 0.01825 0.01924 1.79114 A5 1.59786 -0.00115 0.00000 0.00968 0.00933 1.60719 A6 1.98848 0.00053 0.00000 0.00267 0.00200 1.99048 A7 2.08446 0.00219 0.00000 -0.01471 -0.01546 2.06900 A8 2.06874 -0.00143 0.00000 -0.01704 -0.01843 2.05032 A9 2.06709 -0.00093 0.00000 0.00144 -0.00036 2.06673 A10 1.81336 0.00025 0.00000 -0.00526 -0.00587 1.80750 A11 2.11218 -0.00073 0.00000 -0.01221 -0.01228 2.09990 A12 2.03361 0.00092 0.00000 0.01542 0.01563 2.04924 A13 1.74445 0.00142 0.00000 0.00649 0.00673 1.75118 A14 1.64274 -0.00199 0.00000 0.01768 0.01773 1.66047 A15 1.99831 -0.00007 0.00000 -0.01279 -0.01292 1.98539 A16 1.80247 0.00047 0.00000 0.04429 0.04443 1.84690 A17 1.58848 0.00063 0.00000 0.04310 0.04428 1.63276 A18 1.76337 0.00159 0.00000 0.04067 0.04091 1.80428 A19 2.09970 -0.00076 0.00000 -0.04083 -0.04384 2.05586 A20 2.07308 -0.00079 0.00000 -0.01628 -0.01926 2.05382 A21 1.99684 0.00025 0.00000 -0.00725 -0.01068 1.98616 A22 2.11804 0.00206 0.00000 -0.02096 -0.02192 2.09612 A23 2.05372 -0.00214 0.00000 -0.01644 -0.01594 2.03777 A24 2.03667 -0.00008 0.00000 0.03073 0.03099 2.06765 A25 1.78341 0.00018 0.00000 0.00747 0.00739 1.79081 A26 1.62739 -0.00031 0.00000 0.05449 0.05521 1.68261 A27 1.73152 0.00158 0.00000 0.03886 0.03809 1.76961 A28 2.08971 -0.00125 0.00000 -0.06559 -0.06692 2.02280 A29 2.08325 0.00037 0.00000 0.02902 0.02769 2.11095 A30 2.00311 0.00017 0.00000 -0.01305 -0.01573 1.98738 D1 1.03690 -0.00046 0.00000 -0.04849 -0.04801 0.98889 D2 -1.72562 0.00025 0.00000 0.03874 0.03879 -1.68684 D3 3.00143 0.00064 0.00000 -0.02023 -0.02075 2.98068 D4 0.23890 0.00135 0.00000 0.06701 0.06605 0.30495 D5 -0.70645 0.00070 0.00000 -0.08645 -0.08620 -0.79265 D6 2.81421 0.00140 0.00000 0.00078 0.00060 2.81481 D7 0.15659 -0.00064 0.00000 0.05680 0.05634 0.21294 D8 -1.96153 0.00072 0.00000 0.10801 0.10817 -1.85336 D9 2.30159 0.00039 0.00000 0.10457 0.10408 2.40567 D10 -2.02616 -0.00050 0.00000 0.08233 0.08184 -1.94432 D11 2.13890 0.00086 0.00000 0.13353 0.13366 2.27256 D12 0.11884 0.00053 0.00000 0.13010 0.12958 0.24841 D13 2.25316 -0.00088 0.00000 0.07502 0.07484 2.32800 D14 0.13503 0.00047 0.00000 0.12622 0.12667 0.26170 D15 -1.88503 0.00014 0.00000 0.12279 0.12258 -1.76245 D16 -1.20682 0.00227 0.00000 0.02249 0.02277 -1.18404 D17 3.14107 0.00065 0.00000 0.02419 0.02454 -3.11758 D18 0.57168 0.00041 0.00000 0.04580 0.04600 0.61768 D19 1.55607 0.00146 0.00000 -0.06865 -0.06878 1.48728 D20 -0.37923 -0.00016 0.00000 -0.06695 -0.06702 -0.44625 D21 -2.94862 -0.00040 0.00000 -0.04534 -0.04556 -2.99418 D22 0.18108 -0.00052 0.00000 0.05623 0.05659 0.23768 D23 2.30188 -0.00105 0.00000 0.03346 0.03381 2.33569 D24 -1.97203 -0.00048 0.00000 0.04018 0.04018 -1.93184 D25 2.37353 -0.00061 0.00000 0.04348 0.04363 2.41716 D26 -1.78885 -0.00114 0.00000 0.02072 0.02084 -1.76801 D27 0.22042 -0.00057 0.00000 0.02744 0.02722 0.24764 D28 -1.88918 -0.00090 0.00000 0.03545 0.03569 -1.85349 D29 0.23162 -0.00143 0.00000 0.01269 0.01290 0.24452 D30 2.24090 -0.00086 0.00000 0.01941 0.01928 2.26017 D31 1.05367 -0.00095 0.00000 -0.06487 -0.06511 0.98856 D32 -1.66875 -0.00046 0.00000 -0.05443 -0.05498 -1.72372 D33 -0.67672 -0.00175 0.00000 -0.13112 -0.12947 -0.80619 D34 2.88405 -0.00126 0.00000 -0.12068 -0.11934 2.76471 D35 2.98623 0.00095 0.00000 0.00764 0.00673 2.99296 D36 0.26381 0.00145 0.00000 0.01808 0.01686 0.28067 D37 -1.21488 0.00287 0.00000 0.03468 0.03541 -1.17947 D38 0.54701 0.00220 0.00000 0.08295 0.08223 0.62924 D39 -3.10013 0.00068 0.00000 -0.02952 -0.02923 -3.12936 D40 1.51142 0.00190 0.00000 0.01373 0.01417 1.52559 D41 -3.00987 0.00123 0.00000 0.06200 0.06099 -2.94888 D42 -0.37383 -0.00029 0.00000 -0.05046 -0.05046 -0.42429 Item Value Threshold Converged? Maximum Force 0.006594 0.000450 NO RMS Force 0.001497 0.000300 NO Maximum Displacement 0.129681 0.001800 NO RMS Displacement 0.044990 0.001200 NO Predicted change in Energy=-7.808209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083686 2.997056 1.715424 2 6 0 -0.100840 1.622779 1.906953 3 6 0 0.016305 0.785243 0.819958 4 6 0 -1.616465 1.284094 -0.356360 5 6 0 -2.105778 2.489455 0.161278 6 6 0 -1.280620 3.583449 0.257069 7 1 0 -0.160989 3.643007 2.539464 8 1 0 -0.730019 1.314927 2.726215 9 1 0 -2.950070 2.424330 0.824738 10 1 0 -0.563980 3.702579 -0.536815 11 1 0 -1.638684 4.511810 0.662468 12 1 0 0.916911 3.334318 1.127323 13 1 0 -0.141473 -0.272473 0.930367 14 1 0 0.751488 1.038410 0.076648 15 1 0 -1.036093 1.325626 -1.261786 16 1 0 -2.248616 0.416691 -0.285402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399775 0.000000 3 C 2.387157 1.377225 0.000000 4 C 3.180730 2.744888 2.073286 0.000000 5 C 2.732542 2.796119 2.800256 1.400097 0.000000 6 C 2.081343 2.821032 3.135094 2.403356 1.373639 7 H 1.075249 2.117784 3.339903 4.008575 3.281563 8 H 2.124470 1.077882 2.114564 3.207647 3.138651 9 H 3.213256 3.151473 3.389102 2.115096 1.075755 10 H 2.447410 3.242232 3.269314 2.643740 2.082342 11 H 2.523838 3.501457 4.080576 3.384768 2.135249 12 H 1.074184 2.138458 2.720909 3.580884 3.283853 13 H 3.369990 2.132453 1.075104 2.500833 3.475376 14 H 2.639667 2.101896 1.075685 2.419722 3.205723 15 H 3.593239 3.317214 2.394414 1.076269 2.126931 16 H 4.012633 3.297576 2.547061 1.075656 2.125153 6 7 8 9 10 6 C 0.000000 7 H 2.542921 0.000000 8 H 3.397945 2.403877 0.000000 9 H 2.110182 3.493484 3.126502 0.000000 10 H 1.076112 3.103135 4.046704 3.030045 0.000000 11 H 1.074436 2.541951 3.912133 2.470554 1.802256 12 H 2.376669 1.803136 3.057249 3.984116 2.257878 13 H 4.076656 4.233268 2.468055 3.895141 4.258189 14 H 3.261784 3.698919 3.048201 4.022678 3.033906 15 H 2.732120 4.537132 3.999744 3.037111 2.529501 16 H 3.355540 4.769399 3.490387 2.398971 3.701117 11 12 13 14 15 11 H 0.000000 12 H 2.851955 0.000000 13 H 5.020237 3.764029 0.000000 14 H 4.256831 2.530311 1.801286 0.000000 15 H 3.770628 3.681971 2.856537 2.251520 0.000000 16 H 4.247408 4.530883 2.528457 3.085164 1.802693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961508 1.265040 0.083168 2 6 0 -1.405550 0.035488 -0.417230 3 6 0 -1.099360 -1.109662 0.283931 4 6 0 0.957074 -1.271894 0.075895 5 6 0 1.389690 -0.034632 -0.416340 6 6 0 1.105915 1.118673 0.273765 7 1 0 -1.078621 2.123429 -0.553709 8 1 0 -1.562932 -0.040951 -1.480817 9 1 0 1.562731 0.031301 -1.476037 10 1 0 1.122316 1.040377 1.346900 11 1 0 1.421550 2.076385 -0.097148 12 1 0 -1.082334 1.476509 1.129377 13 1 0 -1.407091 -2.071078 -0.085972 14 1 0 -1.082659 -1.043503 1.357450 15 1 0 1.113596 -1.478947 1.120397 16 1 0 1.075876 -2.131600 -0.559580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5827110 3.8345257 2.4397242 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0478170292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994858 -0.000520 0.001176 0.101276 Ang= -11.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724590. 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) = -231.598791637 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003253332 -0.007347701 0.012267957 2 6 -0.003995170 0.019685605 -0.004484278 3 6 0.001968488 -0.010244839 -0.002194691 4 6 -0.008027687 0.007657470 -0.003662578 5 6 0.000062605 -0.017671817 0.000874742 6 6 -0.000981284 0.006364531 -0.006475320 7 1 0.000875038 0.002384905 -0.001018988 8 1 0.002379744 -0.000754960 -0.000630782 9 1 -0.000200312 0.001615322 0.000946154 10 1 0.004625945 0.001246903 0.003530912 11 1 -0.000469558 -0.001267838 0.002405137 12 1 -0.000993299 -0.000622484 -0.002344772 13 1 -0.001327074 0.000281074 0.000291014 14 1 -0.001425612 0.000150538 -0.001452123 15 1 0.003300095 -0.000981555 0.002467731 16 1 0.000954751 -0.000495153 -0.000520113 ------------------------------------------------------------------- Cartesian Forces: Max 0.019685605 RMS 0.005358614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008789458 RMS 0.002527061 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 16 17 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.18598 -0.00109 0.01157 0.01456 0.01787 Eigenvalues --- 0.01994 0.02362 0.02610 0.03127 0.03265 Eigenvalues --- 0.04614 0.04894 0.05379 0.05454 0.05613 Eigenvalues --- 0.05763 0.06593 0.06927 0.07243 0.07383 Eigenvalues --- 0.07690 0.08970 0.10176 0.11009 0.14968 Eigenvalues --- 0.15961 0.21089 0.27706 0.31281 0.33030 Eigenvalues --- 0.34918 0.35068 0.35252 0.35510 0.35730 Eigenvalues --- 0.35897 0.35919 0.36038 0.39126 0.41698 Eigenvalues --- 0.42747 0.517171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59697 -0.53895 -0.24237 -0.23274 0.21506 R1 D35 A25 D36 D42 1 0.19988 -0.12048 0.10864 -0.10441 -0.10334 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05433 0.19988 -0.00083 -0.18598 2 R2 -0.58457 -0.53895 -0.00165 -0.00109 3 R3 0.00451 -0.00326 0.00327 0.01157 4 R4 0.00338 -0.00209 -0.00219 0.01456 5 R5 -0.05060 -0.23274 0.00558 0.01787 6 R6 -0.00003 0.00070 -0.00037 0.01994 7 R7 0.58307 0.59697 0.00018 0.02362 8 R8 -0.00458 0.00127 -0.00136 0.02610 9 R9 -0.00345 0.00512 -0.00141 0.03127 10 R10 -0.05437 -0.24237 0.00202 0.03265 11 R11 -0.00345 0.00245 -0.00219 0.04614 12 R12 -0.00458 0.00067 0.00058 0.04894 13 R13 0.05032 0.21506 0.00029 0.05379 14 R14 -0.00003 0.00395 -0.00172 0.05454 15 R15 0.00338 -0.00420 -0.00004 0.05613 16 R16 0.00451 -0.00361 -0.00013 0.05763 17 A1 0.11087 0.07450 -0.00486 0.06593 18 A2 -0.04783 -0.02317 -0.00061 0.06927 19 A3 -0.02368 -0.05079 -0.00147 0.07243 20 A4 0.04252 0.00222 0.00506 0.07383 21 A5 0.00129 0.05097 -0.00239 0.07690 22 A6 -0.02432 -0.00444 0.00020 0.08970 23 A7 -0.01080 0.00200 -0.00318 0.10176 24 A8 -0.00164 -0.01361 -0.00062 0.11009 25 A9 0.01234 0.00880 0.00287 0.14968 26 A10 -0.10834 -0.08201 -0.01130 0.15961 27 A11 0.04888 0.04474 -0.00305 0.21089 28 A12 0.01605 0.01069 -0.00018 0.27706 29 A13 -0.04383 -0.01089 0.00454 0.31281 30 A14 -0.00016 0.00204 -0.00150 0.33030 31 A15 0.02366 -0.00313 -0.00001 0.34918 32 A16 -0.10992 -0.08859 -0.00056 0.35068 33 A17 -0.00327 -0.04530 -0.00032 0.35252 34 A18 -0.04210 -0.01642 -0.00039 0.35510 35 A19 0.02525 0.05754 -0.00096 0.35730 36 A20 0.04890 0.03918 -0.00014 0.35897 37 A21 0.02595 -0.00149 0.00035 0.35919 38 A22 0.01041 0.00805 -0.00029 0.36038 39 A23 0.00204 -0.02000 -0.00531 0.39126 40 A24 -0.01278 0.00508 0.01411 0.41698 41 A25 0.10874 0.10864 -0.00183 0.42747 42 A26 0.00137 0.01787 -0.00522 0.51717 43 A27 0.04328 -0.01121 0.000001000.00000 44 A28 -0.01718 -0.03529 0.000001000.00000 45 A29 -0.05028 -0.03642 0.000001000.00000 46 A30 -0.02535 0.00253 0.000001000.00000 47 D1 0.05956 0.04418 0.000001000.00000 48 D2 0.05641 0.04817 0.000001000.00000 49 D3 0.16312 0.08574 0.000001000.00000 50 D4 0.15998 0.08973 0.000001000.00000 51 D5 -0.00201 -0.04351 0.000001000.00000 52 D6 -0.00515 -0.03952 0.000001000.00000 53 D7 0.00973 0.00369 0.000001000.00000 54 D8 0.00038 0.00828 0.000001000.00000 55 D9 0.01681 0.00316 0.000001000.00000 56 D10 -0.00895 -0.00575 0.000001000.00000 57 D11 -0.01830 -0.00116 0.000001000.00000 58 D12 -0.00187 -0.00628 0.000001000.00000 59 D13 0.00969 -0.01498 0.000001000.00000 60 D14 0.00034 -0.01039 0.000001000.00000 61 D15 0.01677 -0.01551 0.000001000.00000 62 D16 0.05384 0.04907 0.000001000.00000 63 D17 0.16301 0.10004 0.000001000.00000 64 D18 -0.00429 0.00709 0.000001000.00000 65 D19 0.05319 0.03902 0.000001000.00000 66 D20 0.16236 0.08999 0.000001000.00000 67 D21 -0.00494 -0.00296 0.000001000.00000 68 D22 -0.00904 -0.01861 0.000001000.00000 69 D23 -0.00934 0.00526 0.000001000.00000 70 D24 0.00912 -0.01256 0.000001000.00000 71 D25 -0.01601 -0.00599 0.000001000.00000 72 D26 -0.01631 0.01788 0.000001000.00000 73 D27 0.00215 0.00006 0.000001000.00000 74 D28 0.00026 -0.01075 0.000001000.00000 75 D29 -0.00004 0.01312 0.000001000.00000 76 D30 0.01842 -0.00470 0.000001000.00000 77 D31 -0.06071 -0.05875 0.000001000.00000 78 D32 -0.05664 -0.04268 0.000001000.00000 79 D33 -0.00063 0.02571 0.000001000.00000 80 D34 0.00344 0.04178 0.000001000.00000 81 D35 -0.16449 -0.12048 0.000001000.00000 82 D36 -0.16041 -0.10441 0.000001000.00000 83 D37 -0.05142 -0.03277 0.000001000.00000 84 D38 0.00443 0.03593 0.000001000.00000 85 D39 -0.16174 -0.08097 0.000001000.00000 86 D40 -0.05186 -0.05514 0.000001000.00000 87 D41 0.00399 0.01356 0.000001000.00000 88 D42 -0.16218 -0.10334 0.000001000.00000 RFO step: Lambda0=3.746681212D-06 Lambda=-5.57300783D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.08825154 RMS(Int)= 0.00616563 Iteration 2 RMS(Cart)= 0.00666726 RMS(Int)= 0.00124047 Iteration 3 RMS(Cart)= 0.00004714 RMS(Int)= 0.00123930 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00123930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64519 -0.00815 0.00000 -0.05279 -0.05223 2.59296 R2 3.93317 0.00074 0.00000 0.06562 0.06554 3.99870 R3 2.03193 0.00045 0.00000 0.00113 0.00113 2.03305 R4 2.02991 0.00032 0.00000 -0.00041 -0.00041 2.02950 R5 2.60258 0.00817 0.00000 0.01427 0.01577 2.61834 R6 2.03690 -0.00165 0.00000 -0.00628 -0.00628 2.03063 R7 3.91794 -0.00061 0.00000 0.07357 0.07328 3.99123 R8 2.03165 -0.00005 0.00000 -0.00180 -0.00180 2.02985 R9 2.03275 0.00006 0.00000 -0.00175 -0.00175 2.03100 R10 2.64580 -0.00640 0.00000 -0.02532 -0.02669 2.61911 R11 2.03385 -0.00033 0.00000 -0.00240 -0.00240 2.03145 R12 2.03270 -0.00020 0.00000 -0.00132 -0.00132 2.03137 R13 2.59580 0.00879 0.00000 0.03037 0.03024 2.62605 R14 2.03288 0.00064 0.00000 0.01162 0.01162 2.04450 R15 2.03356 0.00061 0.00000 0.00113 0.00113 2.03468 R16 2.03039 -0.00003 0.00000 -0.00229 -0.00229 2.02810 A1 1.86092 -0.00442 0.00000 -0.07865 -0.07821 1.78271 A2 2.04311 0.00157 0.00000 0.00049 0.00073 2.04383 A3 2.07764 0.00098 0.00000 0.04185 0.03932 2.11695 A4 1.79114 0.00223 0.00000 0.02779 0.02625 1.81739 A5 1.60719 -0.00111 0.00000 -0.01563 -0.01314 1.59405 A6 1.99048 -0.00052 0.00000 0.00084 0.00018 1.99066 A7 2.06900 0.00711 0.00000 0.10194 0.10119 2.17019 A8 2.05032 -0.00167 0.00000 -0.00804 -0.00937 2.04095 A9 2.06673 -0.00445 0.00000 -0.05910 -0.06041 2.00632 A10 1.80750 -0.00031 0.00000 -0.03696 -0.03441 1.77309 A11 2.09990 0.00160 0.00000 -0.01530 -0.01742 2.08249 A12 2.04924 -0.00088 0.00000 0.04915 0.04808 2.09732 A13 1.75118 -0.00101 0.00000 -0.01799 -0.01894 1.73224 A14 1.66047 -0.00053 0.00000 -0.02353 -0.02423 1.63624 A15 1.98539 0.00028 0.00000 0.01227 0.01151 1.99689 A16 1.84690 -0.00197 0.00000 0.02070 0.01798 1.86488 A17 1.63276 -0.00346 0.00000 -0.11532 -0.11415 1.51861 A18 1.80428 0.00184 0.00000 0.04244 0.04244 1.84672 A19 2.05586 0.00324 0.00000 0.02192 0.02112 2.07697 A20 2.05382 -0.00079 0.00000 0.01735 0.01639 2.07021 A21 1.98616 -0.00013 0.00000 -0.01101 -0.01050 1.97566 A22 2.09612 0.00331 0.00000 0.01386 0.01115 2.10727 A23 2.03777 0.00073 0.00000 0.03023 0.02867 2.06644 A24 2.06765 -0.00369 0.00000 -0.00093 -0.00274 2.06491 A25 1.79081 0.00148 0.00000 0.06662 0.06406 1.85487 A26 1.68261 -0.00344 0.00000 -0.14536 -0.14515 1.53746 A27 1.76961 -0.00188 0.00000 -0.00057 -0.00108 1.76853 A28 2.02280 0.00206 0.00000 0.01105 0.01377 2.03656 A29 2.11095 -0.00025 0.00000 0.02343 0.02146 2.13241 A30 1.98738 0.00037 0.00000 0.00519 0.00202 1.98940 D1 0.98889 -0.00184 0.00000 -0.02896 -0.02682 0.96207 D2 -1.68684 -0.00283 0.00000 -0.09074 -0.09086 -1.77770 D3 2.98068 -0.00125 0.00000 -0.04840 -0.04653 2.93415 D4 0.30495 -0.00223 0.00000 -0.11018 -0.11057 0.19438 D5 -0.79265 0.00189 0.00000 0.02204 0.02464 -0.76800 D6 2.81481 0.00091 0.00000 -0.03974 -0.03940 2.77541 D7 0.21294 -0.00012 0.00000 0.08394 0.08378 0.29672 D8 -1.85336 -0.00158 0.00000 0.10150 0.10311 -1.75025 D9 2.40567 -0.00058 0.00000 0.13673 0.13608 2.54175 D10 -1.94432 -0.00098 0.00000 0.10602 0.10608 -1.83824 D11 2.27256 -0.00243 0.00000 0.12359 0.12541 2.39797 D12 0.24841 -0.00144 0.00000 0.15882 0.15838 0.40679 D13 2.32800 -0.00047 0.00000 0.10524 0.10572 2.43373 D14 0.26170 -0.00193 0.00000 0.12281 0.12505 0.38676 D15 -1.76245 -0.00093 0.00000 0.15804 0.15803 -1.60442 D16 -1.18404 -0.00149 0.00000 -0.06830 -0.06597 -1.25001 D17 -3.11758 -0.00077 0.00000 -0.01191 -0.01146 -3.12903 D18 0.61768 -0.00263 0.00000 -0.09981 -0.09917 0.51851 D19 1.48728 0.00028 0.00000 0.00828 0.00957 1.49685 D20 -0.44625 0.00101 0.00000 0.06468 0.06408 -0.38217 D21 -2.99418 -0.00086 0.00000 -0.02322 -0.02364 -3.01782 D22 0.23768 -0.00312 0.00000 0.06705 0.06725 0.30493 D23 2.33569 -0.00139 0.00000 0.05334 0.05380 2.38949 D24 -1.93184 -0.00220 0.00000 0.01578 0.01517 -1.91667 D25 2.41716 -0.00191 0.00000 0.02822 0.02879 2.44596 D26 -1.76801 -0.00018 0.00000 0.01451 0.01534 -1.75267 D27 0.24764 -0.00099 0.00000 -0.02305 -0.02328 0.22436 D28 -1.85349 -0.00194 0.00000 0.03181 0.03193 -1.82157 D29 0.24452 -0.00021 0.00000 0.01810 0.01847 0.26299 D30 2.26017 -0.00102 0.00000 -0.01946 -0.02015 2.24002 D31 0.98856 -0.00215 0.00000 -0.14553 -0.14566 0.84290 D32 -1.72372 -0.00208 0.00000 -0.25272 -0.25345 -1.97717 D33 -0.80619 0.00187 0.00000 -0.02836 -0.02748 -0.83367 D34 2.76471 0.00194 0.00000 -0.13556 -0.13527 2.62944 D35 2.99296 -0.00167 0.00000 -0.06783 -0.06776 2.92520 D36 0.28067 -0.00160 0.00000 -0.17502 -0.17554 0.10513 D37 -1.17947 -0.00113 0.00000 0.03823 0.04011 -1.13936 D38 0.62924 -0.00360 0.00000 -0.09034 -0.08970 0.53953 D39 -3.12936 0.00028 0.00000 -0.02122 -0.02030 3.13353 D40 1.52559 -0.00010 0.00000 0.15482 0.15539 1.68098 D41 -2.94888 -0.00257 0.00000 0.02625 0.02558 -2.92330 D42 -0.42429 0.00131 0.00000 0.09537 0.09498 -0.32931 Item Value Threshold Converged? Maximum Force 0.008789 0.000450 NO RMS Force 0.002527 0.000300 NO Maximum Displacement 0.296045 0.001800 NO RMS Displacement 0.091114 0.001200 NO Predicted change in Energy=-3.588867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110000 3.026478 1.775591 2 6 0 -0.054340 1.666322 1.851277 3 6 0 0.062662 0.803659 0.773353 4 6 0 -1.684742 1.255655 -0.323506 5 6 0 -2.141766 2.480820 0.135861 6 6 0 -1.274577 3.558785 0.266568 7 1 0 -0.196266 3.605438 2.629084 8 1 0 -0.640474 1.291625 2.670258 9 1 0 -3.083188 2.512183 0.668078 10 1 0 -0.449922 3.602524 -0.424324 11 1 0 -1.604950 4.519364 0.612908 12 1 0 0.920325 3.460404 1.220177 13 1 0 -0.094277 -0.248480 0.922274 14 1 0 0.721153 1.043619 -0.041459 15 1 0 -1.071020 1.225713 -1.205589 16 1 0 -2.323855 0.397187 -0.223012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372137 0.000000 3 C 2.438779 1.385568 0.000000 4 C 3.280719 2.748916 2.112066 0.000000 5 C 2.838469 2.821951 2.842317 1.385972 0.000000 6 C 2.116023 2.753488 3.104152 2.412640 1.389643 7 H 1.075846 2.094110 3.370571 4.056455 3.356471 8 H 2.091257 1.074561 2.081048 3.170869 3.176669 9 H 3.418704 3.359964 3.581412 2.125500 1.081903 10 H 2.342001 3.013922 3.087202 2.653816 2.105793 11 H 2.553741 3.475313 4.075922 3.396327 2.161344 12 H 1.073966 2.137052 2.827283 3.745698 3.392894 13 H 3.390461 2.128640 1.074153 2.518724 3.501390 14 H 2.758062 2.138130 1.074760 2.431634 3.208316 15 H 3.677635 3.251493 2.319391 1.074999 2.126330 16 H 4.102588 3.326270 2.617905 1.074956 2.122139 6 7 8 9 10 6 C 0.000000 7 H 2.597386 0.000000 8 H 3.364495 2.356427 0.000000 9 H 2.127830 3.657195 3.386050 0.000000 10 H 1.076709 3.063927 3.866911 3.052257 0.000000 11 H 1.073224 2.623856 3.947303 2.493393 1.802924 12 H 2.395130 1.803561 3.040137 4.151151 2.145264 13 H 4.039595 4.216193 2.392844 4.076697 4.095124 14 H 3.225505 3.812660 3.044494 4.139219 2.840070 15 H 2.766208 4.597065 3.900244 3.035531 2.577862 16 H 3.366953 4.791029 3.464794 2.417402 3.718378 11 12 13 14 15 11 H 0.000000 12 H 2.804851 0.000000 13 H 5.011006 3.856680 0.000000 14 H 4.233173 2.733540 1.806440 0.000000 15 H 3.800020 3.852744 2.766780 2.144818 0.000000 16 H 4.267075 4.689434 2.588355 3.118158 1.794856 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341814 0.973862 0.018122 2 6 0 -1.335198 -0.331660 -0.404166 3 6 0 -0.753589 -1.376597 0.295575 4 6 0 1.302394 -0.968025 0.037070 5 6 0 1.401724 0.354711 -0.364703 6 6 0 0.718214 1.356390 0.313944 7 1 0 -1.647300 1.718414 -0.695856 8 1 0 -1.454822 -0.502960 -1.458219 9 1 0 1.757594 0.563346 -1.364873 10 1 0 0.558290 1.204138 1.367768 11 1 0 0.784265 2.388534 0.027366 12 1 0 -1.561321 1.229163 1.037947 13 1 0 -0.785780 -2.367977 -0.116654 14 1 0 -0.697552 -1.343186 1.368352 15 1 0 1.423178 -1.206979 1.078192 16 1 0 1.673075 -1.734580 -0.619069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5512664 3.7643827 2.3859792 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0092119004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989736 -0.003164 0.014843 -0.142097 Ang= -16.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724448. 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) = -231.596584760 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134837 0.007428986 0.002634804 2 6 -0.000337827 -0.014584842 -0.000695226 3 6 -0.003636356 0.001711664 0.002745182 4 6 0.004328625 -0.002362950 -0.008337933 5 6 -0.000661413 0.011618424 0.008504753 6 6 -0.001903850 -0.005183713 -0.010350763 7 1 0.001569605 0.001567823 -0.000971183 8 1 -0.001278260 0.000520673 0.001981712 9 1 0.006249756 -0.001241645 0.002533757 10 1 -0.002132434 0.001857456 -0.000660030 11 1 -0.002848483 -0.001345267 0.001706766 12 1 -0.001425629 -0.001676386 -0.002550023 13 1 -0.000018974 -0.000022739 0.000197353 14 1 0.001620537 0.000947844 0.002214712 15 1 0.000680857 0.001005218 0.001030096 16 1 -0.000340993 -0.000240544 0.000016024 ------------------------------------------------------------------- Cartesian Forces: Max 0.014584842 RMS 0.004185535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009961121 RMS 0.002350089 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.18549 0.00528 0.01428 0.01574 0.01730 Eigenvalues --- 0.01993 0.02376 0.02705 0.03121 0.03440 Eigenvalues --- 0.04661 0.04849 0.05370 0.05504 0.05593 Eigenvalues --- 0.05784 0.06815 0.07008 0.07269 0.07517 Eigenvalues --- 0.07713 0.08978 0.10237 0.11518 0.14928 Eigenvalues --- 0.16336 0.20883 0.27742 0.31271 0.33058 Eigenvalues --- 0.34918 0.35068 0.35250 0.35508 0.35735 Eigenvalues --- 0.35895 0.35921 0.36038 0.39086 0.42390 Eigenvalues --- 0.43058 0.516551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59634 -0.54118 -0.24182 -0.23293 0.21531 R1 D35 A25 D42 D17 1 0.20033 -0.11855 0.11203 -0.10457 0.10050 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05380 0.20033 -0.00219 -0.18549 2 R2 -0.58509 -0.54118 -0.00467 0.00528 3 R3 0.00458 -0.00332 0.00238 0.01428 4 R4 0.00345 -0.00210 -0.00206 0.01574 5 R5 -0.04869 -0.23293 -0.00580 0.01730 6 R6 0.00003 0.00087 0.00048 0.01993 7 R7 0.58546 0.59634 0.00102 0.02376 8 R8 -0.00452 0.00130 0.00315 0.02705 9 R9 -0.00339 0.00509 0.00101 0.03121 10 R10 -0.05529 -0.24182 -0.00503 0.03440 11 R11 -0.00339 0.00247 0.00136 0.04661 12 R12 -0.00452 0.00076 -0.00139 0.04849 13 R13 0.05189 0.21531 -0.00010 0.05370 14 R14 0.00002 0.00339 -0.00332 0.05504 15 R15 0.00345 -0.00427 -0.00003 0.05593 16 R16 0.00459 -0.00357 -0.00101 0.05784 17 A1 0.10799 0.07184 -0.00432 0.06815 18 A2 -0.03963 -0.01809 -0.00125 0.07008 19 A3 -0.02189 -0.04785 0.00141 0.07269 20 A4 0.04534 0.00384 -0.00407 0.07517 21 A5 -0.00134 0.04836 0.00200 0.07713 22 A6 -0.02157 -0.00239 0.00149 0.08978 23 A7 -0.01841 -0.00564 0.00113 0.10237 24 A8 0.00189 -0.01151 0.00129 0.11518 25 A9 0.01640 0.01401 -0.00071 0.14928 26 A10 -0.11014 -0.08133 0.00525 0.16336 27 A11 0.04361 0.04187 0.00065 0.20883 28 A12 0.01099 0.00640 0.00065 0.27742 29 A13 -0.04684 -0.01189 -0.00384 0.31271 30 A14 0.00586 0.00606 0.00312 0.33058 31 A15 0.02012 -0.00540 0.00019 0.34918 32 A16 -0.10881 -0.08801 -0.00001 0.35068 33 A17 0.00042 -0.03826 -0.00012 0.35250 34 A18 -0.04251 -0.01907 -0.00037 0.35508 35 A19 0.01808 0.04996 0.00111 0.35735 36 A20 0.05189 0.04108 0.00000 0.35895 37 A21 0.02167 -0.00443 -0.00089 0.35921 38 A22 0.01772 0.01407 -0.00040 0.36038 39 A23 -0.00252 -0.02369 0.00730 0.39086 40 A24 -0.01531 0.00414 -0.00613 0.42390 41 A25 0.11162 0.11203 0.01206 0.43058 42 A26 -0.00303 0.01614 0.00474 0.51655 43 A27 0.04230 -0.01196 0.000001000.00000 44 A28 -0.00525 -0.02515 0.000001000.00000 45 A29 -0.05673 -0.04073 0.000001000.00000 46 A30 -0.01933 0.00431 0.000001000.00000 47 D1 0.05904 0.04376 0.000001000.00000 48 D2 0.05537 0.04990 0.000001000.00000 49 D3 0.16595 0.08675 0.000001000.00000 50 D4 0.16228 0.09289 0.000001000.00000 51 D5 -0.00264 -0.04647 0.000001000.00000 52 D6 -0.00632 -0.04033 0.000001000.00000 53 D7 0.01154 0.00412 0.000001000.00000 54 D8 0.00536 0.01278 0.000001000.00000 55 D9 0.02348 0.00571 0.000001000.00000 56 D10 -0.01006 -0.00855 0.000001000.00000 57 D11 -0.01624 0.00011 0.000001000.00000 58 D12 0.00188 -0.00695 0.000001000.00000 59 D13 0.00624 -0.02061 0.000001000.00000 60 D14 0.00006 -0.01194 0.000001000.00000 61 D15 0.01818 -0.01901 0.000001000.00000 62 D16 0.05046 0.04934 0.000001000.00000 63 D17 0.16218 0.10050 0.000001000.00000 64 D18 -0.00874 0.00715 0.000001000.00000 65 D19 0.05128 0.03817 0.000001000.00000 66 D20 0.16299 0.08933 0.000001000.00000 67 D21 -0.00792 -0.00402 0.000001000.00000 68 D22 -0.01602 -0.02451 0.000001000.00000 69 D23 -0.00896 0.00605 0.000001000.00000 70 D24 0.01097 -0.01073 0.000001000.00000 71 D25 -0.02140 -0.01022 0.000001000.00000 72 D26 -0.01434 0.02034 0.000001000.00000 73 D27 0.00559 0.00356 0.000001000.00000 74 D28 -0.00659 -0.01625 0.000001000.00000 75 D29 0.00047 0.01431 0.000001000.00000 76 D30 0.02039 -0.00247 0.000001000.00000 77 D31 -0.05320 -0.05032 0.000001000.00000 78 D32 -0.04990 -0.03171 0.000001000.00000 79 D33 0.00388 0.02931 0.000001000.00000 80 D34 0.00717 0.04793 0.000001000.00000 81 D35 -0.16169 -0.11855 0.000001000.00000 82 D36 -0.15839 -0.09993 0.000001000.00000 83 D37 -0.04612 -0.02884 0.000001000.00000 84 D38 0.00847 0.04151 0.000001000.00000 85 D39 -0.16037 -0.08097 0.000001000.00000 86 D40 -0.04712 -0.05244 0.000001000.00000 87 D41 0.00747 0.01791 0.000001000.00000 88 D42 -0.16137 -0.10457 0.000001000.00000 RFO step: Lambda0=2.577873197D-05 Lambda=-6.43543832D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06710524 RMS(Int)= 0.00258746 Iteration 2 RMS(Cart)= 0.00289845 RMS(Int)= 0.00070375 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00070375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59296 0.00911 0.00000 0.02484 0.02463 2.61760 R2 3.99870 0.00202 0.00000 0.01536 0.01558 4.01429 R3 2.03305 -0.00037 0.00000 -0.00195 -0.00195 2.03110 R4 2.02950 -0.00043 0.00000 -0.00038 -0.00038 2.02913 R5 2.61834 -0.00472 0.00000 -0.00838 -0.00824 2.61010 R6 2.03063 0.00203 0.00000 0.00367 0.00367 2.03430 R7 3.99123 -0.00047 0.00000 0.01385 0.01351 4.00474 R8 2.02985 0.00005 0.00000 -0.00021 -0.00021 2.02965 R9 2.03100 -0.00047 0.00000 0.00000 0.00000 2.03100 R10 2.61911 0.00552 0.00000 0.00021 0.00004 2.61914 R11 2.03145 -0.00048 0.00000 -0.00161 -0.00161 2.02985 R12 2.03137 0.00040 0.00000 -0.00066 -0.00066 2.03071 R13 2.62605 -0.00996 0.00000 -0.01904 -0.01861 2.60743 R14 2.04450 -0.00423 0.00000 -0.00837 -0.00837 2.03613 R15 2.03468 -0.00113 0.00000 -0.00326 -0.00326 2.03142 R16 2.02810 0.00022 0.00000 0.00068 0.00068 2.02877 A1 1.78271 0.00149 0.00000 0.03016 0.02896 1.81167 A2 2.04383 0.00024 0.00000 0.02159 0.02187 2.06570 A3 2.11695 -0.00010 0.00000 -0.02279 -0.02235 2.09460 A4 1.81739 -0.00137 0.00000 -0.02467 -0.02500 1.79240 A5 1.59405 -0.00100 0.00000 -0.01638 -0.01535 1.57870 A6 1.99066 0.00027 0.00000 0.00433 0.00390 1.99456 A7 2.17019 -0.00399 0.00000 -0.05174 -0.05097 2.11922 A8 2.04095 -0.00010 0.00000 0.01301 0.01235 2.05330 A9 2.00632 0.00381 0.00000 0.04400 0.04396 2.05029 A10 1.77309 0.00003 0.00000 0.01704 0.01659 1.78968 A11 2.08249 -0.00030 0.00000 0.01868 0.01805 2.10054 A12 2.09732 -0.00094 0.00000 -0.03569 -0.03521 2.06211 A13 1.73224 0.00090 0.00000 0.00073 0.00143 1.73367 A14 1.63624 0.00060 0.00000 0.00543 0.00502 1.64126 A15 1.99689 0.00052 0.00000 0.00496 0.00487 2.00177 A16 1.86488 -0.00022 0.00000 -0.03761 -0.03938 1.82550 A17 1.51861 0.00316 0.00000 0.04144 0.04226 1.56087 A18 1.84672 -0.00321 0.00000 -0.04895 -0.04897 1.79776 A19 2.07697 -0.00110 0.00000 0.00955 0.00937 2.08635 A20 2.07021 0.00112 0.00000 0.00752 0.00588 2.07609 A21 1.97566 0.00018 0.00000 0.01394 0.01433 1.98999 A22 2.10727 -0.00059 0.00000 0.01352 0.01188 2.11916 A23 2.06644 0.00021 0.00000 -0.01173 -0.01108 2.05536 A24 2.06491 0.00059 0.00000 -0.01033 -0.00977 2.05514 A25 1.85487 -0.00207 0.00000 -0.05187 -0.05323 1.80164 A26 1.53746 0.00358 0.00000 0.06800 0.06869 1.60615 A27 1.76853 -0.00015 0.00000 -0.01639 -0.01791 1.75061 A28 2.03656 -0.00026 0.00000 0.01598 0.01709 2.05366 A29 2.13241 -0.00055 0.00000 -0.01874 -0.02015 2.11226 A30 1.98940 0.00039 0.00000 0.01042 0.01051 1.99991 D1 0.96207 0.00141 0.00000 0.04448 0.04486 1.00693 D2 -1.77770 0.00127 0.00000 0.01803 0.01862 -1.75908 D3 2.93415 0.00082 0.00000 0.04387 0.04395 2.97810 D4 0.19438 0.00068 0.00000 0.01742 0.01771 0.21209 D5 -0.76800 0.00169 0.00000 0.05192 0.05227 -0.71573 D6 2.77541 0.00155 0.00000 0.02547 0.02603 2.80144 D7 0.29672 -0.00026 0.00000 -0.07100 -0.07221 0.22451 D8 -1.75025 -0.00087 0.00000 -0.10305 -0.10306 -1.85331 D9 2.54175 -0.00200 0.00000 -0.12673 -0.12670 2.41505 D10 -1.83824 -0.00061 0.00000 -0.09788 -0.09842 -1.93666 D11 2.39797 -0.00121 0.00000 -0.12993 -0.12926 2.26871 D12 0.40679 -0.00234 0.00000 -0.15360 -0.15291 0.25389 D13 2.43373 -0.00040 0.00000 -0.09408 -0.09507 2.33865 D14 0.38676 -0.00100 0.00000 -0.12613 -0.12592 0.26083 D15 -1.60442 -0.00213 0.00000 -0.14981 -0.14956 -1.75399 D16 -1.25001 0.00166 0.00000 0.02290 0.02454 -1.22547 D17 -3.12903 0.00066 0.00000 0.00350 0.00412 -3.12491 D18 0.51851 0.00210 0.00000 0.02860 0.02903 0.54754 D19 1.49685 0.00103 0.00000 0.04306 0.04432 1.54117 D20 -0.38217 0.00003 0.00000 0.02365 0.02390 -0.35828 D21 -3.01782 0.00147 0.00000 0.04876 0.04881 -2.96901 D22 0.30493 0.00006 0.00000 -0.06857 -0.06689 0.23804 D23 2.38949 -0.00012 0.00000 -0.04952 -0.04908 2.34041 D24 -1.91667 0.00076 0.00000 -0.02634 -0.02685 -1.94353 D25 2.44596 0.00006 0.00000 -0.04277 -0.04134 2.40462 D26 -1.75267 -0.00012 0.00000 -0.02372 -0.02353 -1.77620 D27 0.22436 0.00076 0.00000 -0.00053 -0.00130 0.22306 D28 -1.82157 0.00086 0.00000 -0.03643 -0.03505 -1.85661 D29 0.26299 0.00068 0.00000 -0.01738 -0.01724 0.24576 D30 2.24002 0.00156 0.00000 0.00581 0.00499 2.24501 D31 0.84290 0.00612 0.00000 0.13761 0.13730 0.98020 D32 -1.97717 0.00527 0.00000 0.16948 0.16923 -1.80794 D33 -0.83367 0.00285 0.00000 0.10659 0.10691 -0.72676 D34 2.62944 0.00200 0.00000 0.13846 0.13884 2.76828 D35 2.92520 0.00246 0.00000 0.04832 0.04798 2.97318 D36 0.10513 0.00161 0.00000 0.08019 0.07991 0.18504 D37 -1.13936 -0.00288 0.00000 -0.05900 -0.05859 -1.19795 D38 0.53953 0.00012 0.00000 -0.00160 -0.00174 0.53780 D39 3.13353 -0.00061 0.00000 0.01764 0.01721 -3.13245 D40 1.68098 -0.00210 0.00000 -0.09110 -0.09075 1.59023 D41 -2.92330 0.00090 0.00000 -0.03370 -0.03390 -2.95720 D42 -0.32931 0.00017 0.00000 -0.01447 -0.01496 -0.34427 Item Value Threshold Converged? Maximum Force 0.009961 0.000450 NO RMS Force 0.002350 0.000300 NO Maximum Displacement 0.202202 0.001800 NO RMS Displacement 0.067423 0.001200 NO Predicted change in Energy=-4.110065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108035 3.008317 1.744924 2 6 0 -0.096192 1.645501 1.885375 3 6 0 0.029240 0.784275 0.812858 4 6 0 -1.656009 1.278089 -0.373379 5 6 0 -2.113847 2.476174 0.151930 6 6 0 -1.290766 3.579097 0.251578 7 1 0 -0.149314 3.650506 2.567476 8 1 0 -0.683230 1.312200 2.723921 9 1 0 -2.992385 2.447859 0.775078 10 1 0 -0.516016 3.691903 -0.485054 11 1 0 -1.649670 4.501596 0.667224 12 1 0 0.916501 3.370514 1.138153 13 1 0 -0.147987 -0.267641 0.937885 14 1 0 0.738179 1.031872 0.043955 15 1 0 -1.026974 1.287581 -1.244022 16 1 0 -2.274802 0.403456 -0.290359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385172 0.000000 3 C 2.412740 1.381207 0.000000 4 C 3.254650 2.769474 2.119215 0.000000 5 C 2.785241 2.786715 2.809301 1.385992 0.000000 6 C 2.124268 2.799123 3.141414 2.412180 1.379794 7 H 1.074814 2.118520 3.365388 4.067815 3.327658 8 H 2.112190 1.076505 2.106769 3.246648 3.164908 9 H 3.296562 3.203822 3.449516 2.114998 1.077471 10 H 2.414442 3.159580 3.230507 2.671807 2.106374 11 H 2.545750 3.471954 4.081473 3.387313 2.140869 12 H 1.073767 2.135312 2.753485 3.644280 3.309908 13 H 3.383602 2.135541 1.074044 2.526425 3.465668 14 H 2.682669 2.112710 1.074761 2.442729 3.198706 15 H 3.630837 3.284446 2.366361 1.074149 2.131368 16 H 4.074995 3.320065 2.582774 1.074606 2.125485 6 7 8 9 10 6 C 0.000000 7 H 2.582904 0.000000 8 H 3.408871 2.403584 0.000000 9 H 2.109327 3.569608 3.227989 0.000000 10 H 1.074984 3.074755 3.998558 3.044336 0.000000 11 H 1.073581 2.566394 3.916153 2.456084 1.807904 12 H 2.387792 1.804805 3.051304 4.032680 2.188651 13 H 4.071162 4.243518 2.443830 3.935868 4.223528 14 H 3.263139 3.743400 3.046507 4.056682 2.988079 15 H 2.749082 4.569597 3.982881 3.047270 2.572523 16 H 3.368489 4.819570 3.527719 2.414470 3.734316 11 12 13 14 15 11 H 0.000000 12 H 2.843651 0.000000 13 H 5.007388 3.795974 0.000000 14 H 4.257847 2.588110 1.809181 0.000000 15 H 3.790844 3.713551 2.819939 2.200008 0.000000 16 H 4.254704 4.585683 2.546036 3.095921 1.802283 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201554 1.102157 0.067340 2 6 0 -1.374969 -0.185035 -0.414081 3 6 0 -0.908034 -1.283053 0.281664 4 6 0 1.192875 -1.102258 0.070547 5 6 0 1.386835 0.186514 -0.401067 6 6 0 0.903962 1.283101 0.283156 7 1 0 -1.444444 1.925920 -0.578914 8 1 0 -1.551676 -0.304091 -1.469289 9 1 0 1.617463 0.309048 -1.446410 10 1 0 0.838465 1.214180 1.353926 11 1 0 1.050648 2.278149 -0.092263 12 1 0 -1.334894 1.307023 1.112914 13 1 0 -1.038427 -2.272584 -0.115067 14 1 0 -0.881143 -1.229498 1.354753 15 1 0 1.304949 -1.304806 1.119456 16 1 0 1.444371 -1.931901 -0.564450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5452433 3.7832262 2.4019365 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2203396407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998264 0.003211 -0.010047 0.057945 Ang= 6.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724478. 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) = -231.600702913 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347922 -0.001120794 0.002366413 2 6 0.002081094 0.001374606 -0.000168140 3 6 -0.000842158 -0.001380937 0.002603295 4 6 0.002112760 0.000132912 -0.001375660 5 6 -0.002812768 0.000431075 -0.000411027 6 6 -0.000572545 -0.000345162 -0.002595098 7 1 0.001225470 0.000555080 -0.000071169 8 1 -0.000848889 0.000335383 -0.000829040 9 1 0.001990792 -0.000464290 0.001260378 10 1 0.000149168 0.001150574 0.000220817 11 1 -0.001155952 -0.000757050 0.000804512 12 1 -0.000475968 -0.001198973 -0.001371137 13 1 0.000046200 0.000143287 0.000734753 14 1 -0.000549949 -0.000370962 -0.000765659 15 1 0.000622698 0.001152371 0.000395021 16 1 -0.000622032 0.000362881 -0.000798258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002812768 RMS 0.001169541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001522009 RMS 0.000564554 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.18577 0.00472 0.01388 0.01598 0.01652 Eigenvalues --- 0.01992 0.02379 0.02790 0.03131 0.03546 Eigenvalues --- 0.04669 0.04871 0.05397 0.05548 0.05641 Eigenvalues --- 0.05806 0.06877 0.07023 0.07287 0.07598 Eigenvalues --- 0.07774 0.09010 0.10225 0.11470 0.15010 Eigenvalues --- 0.16544 0.21108 0.27820 0.31438 0.33077 Eigenvalues --- 0.34919 0.35070 0.35253 0.35513 0.35737 Eigenvalues --- 0.35896 0.35923 0.36039 0.39357 0.42580 Eigenvalues --- 0.43197 0.516971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59126 -0.54321 -0.24094 -0.23361 0.21541 R1 D35 A25 D42 D17 1 0.20112 -0.12135 0.11141 -0.10834 0.10121 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05352 0.20112 -0.00098 -0.18577 2 R2 -0.58422 -0.54321 -0.00300 0.00472 3 R3 0.00454 -0.00323 0.00096 0.01388 4 R4 0.00341 -0.00203 -0.00022 0.01598 5 R5 -0.05055 -0.23361 -0.00171 0.01652 6 R6 0.00000 0.00095 -0.00001 0.01992 7 R7 0.58382 0.59126 0.00018 0.02379 8 R8 -0.00455 0.00136 0.00025 0.02790 9 R9 -0.00342 0.00519 -0.00012 0.03131 10 R10 -0.05419 -0.24094 -0.00025 0.03546 11 R11 -0.00342 0.00260 0.00019 0.04669 12 R12 -0.00455 0.00083 -0.00023 0.04871 13 R13 0.05151 0.21541 -0.00007 0.05397 14 R14 0.00000 0.00339 -0.00049 0.05548 15 R15 0.00341 -0.00412 0.00004 0.05641 16 R16 0.00454 -0.00349 0.00016 0.05806 17 A1 0.10887 0.07601 -0.00035 0.06877 18 A2 -0.04249 -0.02097 0.00008 0.07023 19 A3 -0.01868 -0.04693 0.00007 0.07287 20 A4 0.04251 0.00204 -0.00058 0.07598 21 A5 0.00021 0.05107 0.00047 0.07774 22 A6 -0.02093 -0.00165 0.00049 0.09010 23 A7 -0.01309 -0.00205 -0.00045 0.10225 24 A8 -0.00125 -0.01376 0.00002 0.11470 25 A9 0.01428 0.01172 -0.00144 0.15010 26 A10 -0.10996 -0.08308 0.00060 0.16544 27 A11 0.04510 0.04285 0.00104 0.21108 28 A12 0.01300 0.00800 0.00035 0.27820 29 A13 -0.04377 -0.00870 0.00038 0.31438 30 A14 0.00165 0.00391 0.00048 0.33077 31 A15 0.02126 -0.00546 0.00000 0.34919 32 A16 -0.10914 -0.08779 0.00014 0.35070 33 A17 -0.00011 -0.03711 -0.00008 0.35253 34 A18 -0.04186 -0.01548 0.00019 0.35513 35 A19 0.01727 0.04841 0.00006 0.35737 36 A20 0.04498 0.03454 -0.00003 0.35896 37 A21 0.02060 -0.00709 0.00006 0.35923 38 A22 0.01307 0.00872 0.00010 0.36039 39 A23 0.00097 -0.02111 -0.00010 0.39357 40 A24 -0.01406 0.00567 0.00004 0.42580 41 A25 0.11041 0.11141 0.00094 0.43197 42 A26 -0.00173 0.01829 -0.00275 0.51697 43 A27 0.04290 -0.01104 0.000001000.00000 44 A28 -0.01018 -0.03031 0.000001000.00000 45 A29 -0.04819 -0.03546 0.000001000.00000 46 A30 -0.02046 0.00455 0.000001000.00000 47 D1 0.05852 0.04226 0.000001000.00000 48 D2 0.05554 0.05204 0.000001000.00000 49 D3 0.16529 0.08686 0.000001000.00000 50 D4 0.16231 0.09664 0.000001000.00000 51 D5 -0.00315 -0.05063 0.000001000.00000 52 D6 -0.00613 -0.04086 0.000001000.00000 53 D7 0.00998 0.00442 0.000001000.00000 54 D8 0.00220 0.01166 0.000001000.00000 55 D9 0.01814 0.00439 0.000001000.00000 56 D10 -0.00894 -0.00617 0.000001000.00000 57 D11 -0.01672 0.00107 0.000001000.00000 58 D12 -0.00078 -0.00620 0.000001000.00000 59 D13 0.00775 -0.01758 0.000001000.00000 60 D14 -0.00003 -0.01035 0.000001000.00000 61 D15 0.01591 -0.01762 0.000001000.00000 62 D16 0.05276 0.05136 0.000001000.00000 63 D17 0.16369 0.10121 0.000001000.00000 64 D18 -0.00598 0.00951 0.000001000.00000 65 D19 0.05255 0.03637 0.000001000.00000 66 D20 0.16349 0.08621 0.000001000.00000 67 D21 -0.00619 -0.00549 0.000001000.00000 68 D22 -0.01082 -0.02017 0.000001000.00000 69 D23 -0.00829 0.00690 0.000001000.00000 70 D24 0.00895 -0.01112 0.000001000.00000 71 D25 -0.01706 -0.00612 0.000001000.00000 72 D26 -0.01453 0.02095 0.000001000.00000 73 D27 0.00271 0.00293 0.000001000.00000 74 D28 -0.00181 -0.01225 0.000001000.00000 75 D29 0.00072 0.01482 0.000001000.00000 76 D30 0.01796 -0.00320 0.000001000.00000 77 D31 -0.05726 -0.05675 0.000001000.00000 78 D32 -0.05425 -0.03624 0.000001000.00000 79 D33 0.00331 0.02460 0.000001000.00000 80 D34 0.00632 0.04511 0.000001000.00000 81 D35 -0.16500 -0.12135 0.000001000.00000 82 D36 -0.16199 -0.10084 0.000001000.00000 83 D37 -0.05102 -0.03194 0.000001000.00000 84 D38 0.00663 0.04326 0.000001000.00000 85 D39 -0.16295 -0.08264 0.000001000.00000 86 D40 -0.05112 -0.05764 0.000001000.00000 87 D41 0.00654 0.01756 0.000001000.00000 88 D42 -0.16304 -0.10834 0.000001000.00000 RFO step: Lambda0=5.118148952D-06 Lambda=-1.68731708D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05718962 RMS(Int)= 0.00160899 Iteration 2 RMS(Cart)= 0.00190756 RMS(Int)= 0.00041848 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00041848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61760 -0.00114 0.00000 -0.00187 -0.00195 2.61564 R2 4.01429 0.00152 0.00000 -0.02297 -0.02285 3.99143 R3 2.03110 -0.00002 0.00000 -0.00133 -0.00133 2.02977 R4 2.02913 0.00001 0.00000 0.00204 0.00204 2.03117 R5 2.61010 -0.00067 0.00000 -0.00067 -0.00045 2.60965 R6 2.03430 -0.00029 0.00000 0.00532 0.00532 2.03962 R7 4.00474 0.00057 0.00000 -0.02709 -0.02727 3.97747 R8 2.02965 -0.00006 0.00000 -0.00048 -0.00048 2.02917 R9 2.03100 0.00010 0.00000 0.00099 0.00099 2.03200 R10 2.61914 0.00015 0.00000 -0.00112 -0.00137 2.61778 R11 2.02985 0.00005 0.00000 -0.00036 -0.00036 2.02949 R12 2.03071 0.00000 0.00000 -0.00103 -0.00103 2.02968 R13 2.60743 -0.00097 0.00000 0.00276 0.00296 2.61039 R14 2.03613 -0.00088 0.00000 0.00616 0.00616 2.04229 R15 2.03142 0.00008 0.00000 -0.00127 -0.00127 2.03015 R16 2.02877 0.00005 0.00000 0.00082 0.00082 2.02960 A1 1.81167 0.00017 0.00000 0.01646 0.01528 1.82696 A2 2.06570 -0.00003 0.00000 0.01803 0.01830 2.08399 A3 2.09460 -0.00015 0.00000 -0.04175 -0.04235 2.05225 A4 1.79240 0.00023 0.00000 -0.01866 -0.01844 1.77396 A5 1.57870 -0.00049 0.00000 0.03965 0.04098 1.61968 A6 1.99456 0.00021 0.00000 0.00237 0.00220 1.99676 A7 2.11922 0.00036 0.00000 -0.02566 -0.02614 2.09308 A8 2.05330 -0.00034 0.00000 0.01777 0.01774 2.07104 A9 2.05029 -0.00012 0.00000 0.01345 0.01382 2.06411 A10 1.78968 0.00033 0.00000 0.01736 0.01664 1.80632 A11 2.10054 0.00011 0.00000 0.00555 0.00510 2.10564 A12 2.06211 -0.00013 0.00000 0.00029 0.00060 2.06271 A13 1.73367 0.00052 0.00000 0.01986 0.02038 1.75405 A14 1.64126 -0.00100 0.00000 -0.03739 -0.03767 1.60360 A15 2.00177 0.00006 0.00000 -0.00728 -0.00711 1.99466 A16 1.82550 0.00004 0.00000 -0.01006 -0.01155 1.81395 A17 1.56087 0.00043 0.00000 0.00453 0.00493 1.56579 A18 1.79776 0.00007 0.00000 -0.01875 -0.01824 1.77952 A19 2.08635 0.00018 0.00000 0.00840 0.00831 2.09465 A20 2.07609 -0.00076 0.00000 -0.00590 -0.00584 2.07025 A21 1.98999 0.00036 0.00000 0.01194 0.01181 2.00180 A22 2.11916 -0.00026 0.00000 -0.00539 -0.00614 2.11302 A23 2.05536 0.00000 0.00000 -0.00210 -0.00189 2.05347 A24 2.05514 0.00010 0.00000 0.00093 0.00113 2.05627 A25 1.80164 -0.00012 0.00000 -0.01127 -0.01249 1.78915 A26 1.60615 0.00013 0.00000 0.00627 0.00655 1.61269 A27 1.75061 0.00003 0.00000 -0.00380 -0.00365 1.74697 A28 2.05366 0.00024 0.00000 0.02918 0.02946 2.08312 A29 2.11226 -0.00035 0.00000 -0.02676 -0.02688 2.08538 A30 1.99991 0.00011 0.00000 0.00415 0.00412 2.00403 D1 1.00693 -0.00006 0.00000 0.04323 0.04320 1.05013 D2 -1.75908 0.00029 0.00000 0.02339 0.02355 -1.73553 D3 2.97810 0.00033 0.00000 0.04038 0.04023 3.01833 D4 0.21209 0.00068 0.00000 0.02055 0.02058 0.23266 D5 -0.71573 0.00048 0.00000 -0.00064 0.00000 -0.71573 D6 2.80144 0.00082 0.00000 -0.02047 -0.01965 2.78179 D7 0.22451 -0.00034 0.00000 -0.08381 -0.08390 0.14061 D8 -1.85331 -0.00061 0.00000 -0.11408 -0.11423 -1.96754 D9 2.41505 -0.00076 0.00000 -0.11922 -0.11940 2.29565 D10 -1.93666 -0.00049 0.00000 -0.10281 -0.10264 -2.03930 D11 2.26871 -0.00076 0.00000 -0.13308 -0.13298 2.13573 D12 0.25389 -0.00090 0.00000 -0.13822 -0.13815 0.11574 D13 2.33865 -0.00061 0.00000 -0.11314 -0.11278 2.22587 D14 0.26083 -0.00088 0.00000 -0.14341 -0.14311 0.11772 D15 -1.75399 -0.00103 0.00000 -0.14855 -0.14828 -1.90227 D16 -1.22547 0.00094 0.00000 0.03428 0.03531 -1.19016 D17 -3.12491 0.00001 0.00000 -0.00477 -0.00431 -3.12922 D18 0.54754 -0.00009 0.00000 0.00041 0.00074 0.54828 D19 1.54117 0.00054 0.00000 0.05498 0.05573 1.59690 D20 -0.35828 -0.00038 0.00000 0.01594 0.01611 -0.34217 D21 -2.96901 -0.00049 0.00000 0.02112 0.02116 -2.94785 D22 0.23804 -0.00128 0.00000 -0.08151 -0.08141 0.15663 D23 2.34041 -0.00096 0.00000 -0.07283 -0.07296 2.26744 D24 -1.94353 -0.00048 0.00000 -0.06117 -0.06135 -2.00488 D25 2.40462 -0.00085 0.00000 -0.06189 -0.06143 2.34319 D26 -1.77620 -0.00053 0.00000 -0.05321 -0.05299 -1.82918 D27 0.22306 -0.00004 0.00000 -0.04155 -0.04137 0.18168 D28 -1.85661 -0.00092 0.00000 -0.07433 -0.07408 -1.93069 D29 0.24576 -0.00060 0.00000 -0.06565 -0.06563 0.18013 D30 2.24501 -0.00012 0.00000 -0.05399 -0.05402 2.19099 D31 0.98020 0.00089 0.00000 0.07597 0.07548 1.05568 D32 -1.80794 0.00139 0.00000 0.09665 0.09643 -1.71152 D33 -0.72676 0.00029 0.00000 0.07379 0.07386 -0.65290 D34 2.76828 0.00079 0.00000 0.09447 0.09480 2.86308 D35 2.97318 0.00061 0.00000 0.04189 0.04151 3.01469 D36 0.18504 0.00111 0.00000 0.06257 0.06246 0.24750 D37 -1.19795 0.00013 0.00000 0.00568 0.00622 -1.19174 D38 0.53780 0.00029 0.00000 0.01611 0.01617 0.55397 D39 -3.13245 0.00035 0.00000 0.03159 0.03183 -3.10062 D40 1.59023 -0.00039 0.00000 -0.01559 -0.01535 1.57488 D41 -2.95720 -0.00023 0.00000 -0.00516 -0.00540 -2.96260 D42 -0.34427 -0.00017 0.00000 0.01032 0.01027 -0.33400 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.174554 0.001800 NO RMS Displacement 0.057187 0.001200 NO Predicted change in Energy=-1.043229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113927 3.003190 1.703827 2 6 0 -0.120265 1.653339 1.901055 3 6 0 -0.007702 0.772829 0.843178 4 6 0 -1.620677 1.294904 -0.404166 5 6 0 -2.109350 2.464540 0.154511 6 6 0 -1.314617 3.589206 0.262603 7 1 0 -0.085858 3.695043 2.500782 8 1 0 -0.696862 1.348176 2.760909 9 1 0 -2.966883 2.388315 0.807819 10 1 0 -0.558490 3.772914 -0.478119 11 1 0 -1.707267 4.470584 0.734313 12 1 0 0.940126 3.278144 1.073676 13 1 0 -0.197820 -0.275018 0.980635 14 1 0 0.707163 0.995064 0.071286 15 1 0 -0.951026 1.338913 -1.242626 16 1 0 -2.229636 0.411155 -0.362145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384139 0.000000 3 C 2.393746 1.380968 0.000000 4 C 3.220362 2.773763 2.104785 0.000000 5 C 2.762876 2.768560 2.784434 1.385269 0.000000 6 C 2.112174 2.803317 3.158651 2.408750 1.381361 7 H 1.074110 2.128241 3.360520 4.068791 3.333713 8 H 2.124587 1.079323 2.117465 3.297571 3.167759 9 H 3.266848 3.136653 3.371617 2.115828 1.080734 10 H 2.409463 3.216381 3.324110 2.697080 2.125377 11 H 2.531788 3.437547 4.071089 3.374697 2.126512 12 H 1.074847 2.109260 2.688515 3.560193 3.287266 13 H 3.371475 2.138165 1.073789 2.531177 3.441164 14 H 2.655125 2.113296 1.075286 2.394745 3.177897 15 H 3.547609 3.266766 2.358154 1.073957 2.135589 16 H 4.059455 3.333849 2.553547 1.074062 2.120800 6 7 8 9 10 6 C 0.000000 7 H 2.555483 0.000000 8 H 3.412531 2.439011 0.000000 9 H 2.114092 3.588031 3.170086 0.000000 10 H 1.074311 3.017167 4.048432 3.061227 0.000000 11 H 1.074017 2.520088 3.857129 2.434724 1.810089 12 H 2.416292 1.806400 3.041589 4.015869 2.213305 13 H 4.085956 4.252619 2.460321 3.845897 4.317847 14 H 3.294506 3.717690 3.054513 3.997781 3.101641 15 H 2.731617 4.506991 4.011606 3.060923 2.581263 16 H 3.365647 4.855518 3.602898 2.412781 3.756009 11 12 13 14 15 11 H 0.000000 12 H 2.923315 0.000000 13 H 4.985965 3.732096 0.000000 14 H 4.283494 2.504298 1.805276 0.000000 15 H 3.779888 3.564033 2.848682 2.143406 0.000000 16 H 4.237223 4.508725 2.530251 3.025493 1.808542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.112181 1.159014 0.112265 2 6 0 -1.383627 -0.088629 -0.422100 3 6 0 -0.982960 -1.227350 0.248611 4 6 0 1.116383 -1.165686 0.110496 5 6 0 1.379274 0.088200 -0.416408 6 6 0 0.994172 1.235985 0.248758 7 1 0 -1.324089 2.038303 -0.467095 8 1 0 -1.594612 -0.164868 -1.477851 9 1 0 1.559006 0.157842 -1.479813 10 1 0 0.969583 1.239112 1.322783 11 1 0 1.177048 2.194070 -0.200843 12 1 0 -1.238132 1.284583 1.172295 13 1 0 -1.177493 -2.200743 -0.160884 14 1 0 -0.948487 -1.198343 1.322952 15 1 0 1.185471 -1.328552 1.169782 16 1 0 1.325347 -2.030600 -0.491058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612887 3.8155814 2.4203861 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7131448263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999490 0.000588 -0.003503 0.031748 Ang= 3.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724561. 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) = -231.601365641 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002826405 0.000396905 0.003643052 2 6 0.001882546 -0.001555779 0.001027825 3 6 0.001663436 -0.003076056 0.002810476 4 6 -0.002750457 0.000091622 0.001824262 5 6 -0.000000263 -0.001281529 -0.005096103 6 6 -0.001836334 0.000522060 0.004049219 7 1 0.000964026 -0.000061471 0.000678387 8 1 -0.000472328 0.001174623 -0.003252270 9 1 0.003236606 0.000503768 -0.001750606 10 1 -0.001246137 -0.000262014 -0.001020770 11 1 0.000282907 0.000465139 -0.000375961 12 1 -0.002465347 0.002061685 -0.002353779 13 1 -0.000760045 -0.000009164 0.000990510 14 1 0.000474679 -0.000327821 0.001053492 15 1 -0.001776842 0.001809585 -0.000662893 16 1 -0.000022852 -0.000451551 -0.001564842 ------------------------------------------------------------------- Cartesian Forces: Max 0.005096103 RMS 0.001859574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004449985 RMS 0.001263715 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.18711 -0.00165 0.01200 0.01519 0.01690 Eigenvalues --- 0.01942 0.02372 0.02963 0.03163 0.04064 Eigenvalues --- 0.04630 0.04819 0.05395 0.05513 0.05679 Eigenvalues --- 0.05821 0.06879 0.07092 0.07342 0.07719 Eigenvalues --- 0.08043 0.09030 0.10214 0.11458 0.14863 Eigenvalues --- 0.16716 0.20811 0.27867 0.31143 0.33084 Eigenvalues --- 0.34919 0.35076 0.35253 0.35512 0.35738 Eigenvalues --- 0.35896 0.35924 0.36047 0.39573 0.42162 Eigenvalues --- 0.43233 0.495961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59961 -0.53393 -0.24225 -0.23444 0.21541 R1 D35 A25 D36 D17 1 0.20063 -0.11331 0.11197 -0.10156 0.09951 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05301 0.20063 0.00238 -0.18711 2 R2 -0.58475 -0.53393 -0.00266 -0.00165 3 R3 0.00447 -0.00319 0.00158 0.01200 4 R4 0.00335 -0.00188 -0.00138 0.01519 5 R5 -0.05128 -0.23444 0.00032 0.01690 6 R6 -0.00004 -0.00009 0.00088 0.01942 7 R7 0.58211 0.59961 -0.00008 0.02372 8 R8 -0.00461 0.00136 -0.00055 0.02963 9 R9 -0.00348 0.00480 0.00071 0.03163 10 R10 -0.05386 -0.24225 0.00089 0.04064 11 R11 -0.00348 0.00210 -0.00122 0.04630 12 R12 -0.00461 0.00084 0.00011 0.04819 13 R13 0.05173 0.21541 0.00028 0.05395 14 R14 -0.00004 0.00210 0.00060 0.05513 15 R15 0.00334 -0.00427 0.00014 0.05679 16 R16 0.00447 -0.00344 -0.00064 0.05821 17 A1 0.11072 0.07654 0.00026 0.06879 18 A2 -0.04542 -0.02212 0.00018 0.07092 19 A3 -0.02091 -0.05054 0.00168 0.07342 20 A4 0.04082 0.00087 0.00062 0.07719 21 A5 0.00201 0.05451 0.00192 0.08043 22 A6 -0.02326 -0.00287 0.00065 0.09030 23 A7 -0.00889 0.00524 0.00058 0.10214 24 A8 -0.00388 -0.01578 0.00061 0.11458 25 A9 0.01257 0.01009 -0.00113 0.14863 26 A10 -0.10844 -0.08409 0.00015 0.16716 27 A11 0.04647 0.04370 0.00146 0.20811 28 A12 0.01236 0.00940 -0.00108 0.27867 29 A13 -0.04168 -0.00403 0.00206 0.31143 30 A14 -0.00095 -0.00429 0.00018 0.33084 31 A15 0.02062 -0.00542 -0.00005 0.34919 32 A16 -0.10957 -0.08781 -0.00067 0.35076 33 A17 -0.00028 -0.04349 -0.00006 0.35253 34 A18 -0.04189 -0.00875 -0.00027 0.35512 35 A19 0.01550 0.04604 0.00008 0.35738 36 A20 0.04313 0.03248 -0.00009 0.35896 37 A21 0.01973 -0.00710 -0.00026 0.35924 38 A22 0.00839 0.00451 -0.00073 0.36047 39 A23 0.00350 -0.01743 0.00365 0.39573 40 A24 -0.01214 0.00842 0.00708 0.42162 41 A25 0.11050 0.11197 -0.00167 0.43233 42 A26 -0.00270 0.01297 -0.00583 0.49596 43 A27 0.04381 -0.00922 0.000001000.00000 44 A28 -0.01162 -0.03014 0.000001000.00000 45 A29 -0.04449 -0.03387 0.000001000.00000 46 A30 -0.02017 0.00565 0.000001000.00000 47 D1 0.05633 0.04564 0.000001000.00000 48 D2 0.05434 0.04505 0.000001000.00000 49 D3 0.16397 0.09042 0.000001000.00000 50 D4 0.16198 0.08983 0.000001000.00000 51 D5 -0.00301 -0.04509 0.000001000.00000 52 D6 -0.00500 -0.04569 0.000001000.00000 53 D7 0.00678 -0.00365 0.000001000.00000 54 D8 -0.00037 0.00375 0.000001000.00000 55 D9 0.01508 -0.00364 0.000001000.00000 56 D10 -0.00924 -0.01247 0.000001000.00000 57 D11 -0.01639 -0.00507 0.000001000.00000 58 D12 -0.00094 -0.01246 0.000001000.00000 59 D13 0.00802 -0.02337 0.000001000.00000 60 D14 0.00087 -0.01597 0.000001000.00000 61 D15 0.01632 -0.02336 0.000001000.00000 62 D16 0.05628 0.05448 0.000001000.00000 63 D17 0.16511 0.09951 0.000001000.00000 64 D18 -0.00405 0.00343 0.000001000.00000 65 D19 0.05497 0.04987 0.000001000.00000 66 D20 0.16380 0.09490 0.000001000.00000 67 D21 -0.00536 -0.00118 0.000001000.00000 68 D22 -0.00592 -0.02388 0.000001000.00000 69 D23 -0.00553 -0.00098 0.000001000.00000 70 D24 0.01071 -0.01917 0.000001000.00000 71 D25 -0.01544 -0.01079 0.000001000.00000 72 D26 -0.01506 0.01210 0.000001000.00000 73 D27 0.00118 -0.00609 0.000001000.00000 74 D28 0.00034 -0.01778 0.000001000.00000 75 D29 0.00073 0.00511 0.000001000.00000 76 D30 0.01697 -0.01308 0.000001000.00000 77 D31 -0.06007 -0.05775 0.000001000.00000 78 D32 -0.05671 -0.04600 0.000001000.00000 79 D33 0.00282 0.03350 0.000001000.00000 80 D34 0.00618 0.04526 0.000001000.00000 81 D35 -0.16656 -0.11331 0.000001000.00000 82 D36 -0.16320 -0.10156 0.000001000.00000 83 D37 -0.05330 -0.02943 0.000001000.00000 84 D38 0.00715 0.04459 0.000001000.00000 85 D39 -0.16263 -0.07925 0.000001000.00000 86 D40 -0.05342 -0.04655 0.000001000.00000 87 D41 0.00703 0.02747 0.000001000.00000 88 D42 -0.16275 -0.09636 0.000001000.00000 RFO step: Lambda0=3.038967079D-05 Lambda=-3.89172407D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11113987 RMS(Int)= 0.01730961 Iteration 2 RMS(Cart)= 0.01545795 RMS(Int)= 0.00162409 Iteration 3 RMS(Cart)= 0.00023965 RMS(Int)= 0.00160548 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00160548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61564 0.00242 0.00000 -0.00119 -0.00132 2.61433 R2 3.99143 0.00181 0.00000 0.04320 0.04297 4.03440 R3 2.02977 0.00028 0.00000 0.00291 0.00291 2.03268 R4 2.03117 0.00001 0.00000 -0.00108 -0.00108 2.03009 R5 2.60965 -0.00009 0.00000 0.02900 0.02875 2.63840 R6 2.03962 -0.00267 0.00000 -0.01460 -0.01460 2.02503 R7 3.97747 0.00445 0.00000 0.02403 0.02427 4.00173 R8 2.02917 0.00027 0.00000 0.00378 0.00378 2.03295 R9 2.03200 -0.00051 0.00000 -0.00502 -0.00502 2.02697 R10 2.61778 -0.00180 0.00000 -0.01130 -0.01093 2.60685 R11 2.02949 -0.00052 0.00000 -0.00234 -0.00234 2.02715 R12 2.02968 0.00032 0.00000 -0.00212 -0.00212 2.02756 R13 2.61039 -0.00015 0.00000 0.00040 0.00042 2.61081 R14 2.04229 -0.00366 0.00000 -0.00911 -0.00911 2.03318 R15 2.03015 -0.00022 0.00000 -0.00013 -0.00013 2.03003 R16 2.02960 0.00011 0.00000 -0.00064 -0.00064 2.02896 A1 1.82696 -0.00131 0.00000 -0.02331 -0.02695 1.80001 A2 2.08399 -0.00047 0.00000 0.01694 0.01393 2.09792 A3 2.05225 0.00202 0.00000 0.06524 0.06372 2.11597 A4 1.77396 0.00125 0.00000 -0.07466 -0.07220 1.70176 A5 1.61968 -0.00206 0.00000 -0.02385 -0.02222 1.59746 A6 1.99676 -0.00032 0.00000 -0.01261 -0.01652 1.98024 A7 2.09308 0.00285 0.00000 0.03014 0.02670 2.11979 A8 2.07104 -0.00182 0.00000 -0.02172 -0.02015 2.05089 A9 2.06411 -0.00119 0.00000 -0.00290 -0.00160 2.06251 A10 1.80632 -0.00016 0.00000 0.00676 0.00228 1.80860 A11 2.10564 0.00021 0.00000 -0.05136 -0.05149 2.05415 A12 2.06271 -0.00090 0.00000 -0.02554 -0.02838 2.03432 A13 1.75405 0.00043 0.00000 0.00194 0.00357 1.75762 A14 1.60360 0.00037 0.00000 0.11081 0.11232 1.71592 A15 1.99466 0.00036 0.00000 0.02079 0.01688 2.01154 A16 1.81395 -0.00106 0.00000 0.00365 -0.00061 1.81334 A17 1.56579 0.00167 0.00000 0.01401 0.01476 1.58055 A18 1.77952 0.00085 0.00000 0.00179 0.00274 1.78226 A19 2.09465 -0.00084 0.00000 -0.06607 -0.06543 2.02922 A20 2.07025 0.00031 0.00000 0.06660 0.06686 2.13711 A21 2.00180 -0.00018 0.00000 -0.01528 -0.01542 1.98638 A22 2.11302 0.00357 0.00000 0.01500 0.01137 2.12439 A23 2.05347 -0.00148 0.00000 0.03020 0.02812 2.08160 A24 2.05627 -0.00220 0.00000 -0.00193 -0.00438 2.05189 A25 1.78915 0.00074 0.00000 0.02581 0.02179 1.81094 A26 1.61269 0.00044 0.00000 0.01100 0.01201 1.62471 A27 1.74697 -0.00004 0.00000 0.00423 0.00624 1.75320 A28 2.08312 -0.00121 0.00000 -0.02284 -0.02272 2.06040 A29 2.08538 0.00059 0.00000 0.00601 0.00612 2.09150 A30 2.00403 0.00001 0.00000 -0.00432 -0.00488 1.99915 D1 1.05013 -0.00042 0.00000 0.08198 0.07971 1.12984 D2 -1.73553 0.00036 0.00000 0.06549 0.06439 -1.67114 D3 3.01833 -0.00004 0.00000 -0.02011 -0.02246 2.99587 D4 0.23266 0.00074 0.00000 -0.03661 -0.03778 0.19488 D5 -0.71573 0.00204 0.00000 0.09977 0.10037 -0.61536 D6 2.78179 0.00282 0.00000 0.08328 0.08505 2.86684 D7 0.14061 -0.00130 0.00000 -0.16039 -0.15944 -0.01883 D8 -1.96754 -0.00030 0.00000 -0.14442 -0.14348 -2.11102 D9 2.29565 -0.00040 0.00000 -0.14295 -0.14204 2.15361 D10 -2.03930 -0.00078 0.00000 -0.13470 -0.13479 -2.17409 D11 2.13573 0.00022 0.00000 -0.11873 -0.11883 2.01691 D12 0.11574 0.00012 0.00000 -0.11725 -0.11739 -0.00165 D13 2.22587 -0.00011 0.00000 -0.10424 -0.10477 2.12111 D14 0.11772 0.00088 0.00000 -0.08827 -0.08880 0.02892 D15 -1.90227 0.00078 0.00000 -0.08680 -0.08737 -1.98964 D16 -1.19016 0.00117 0.00000 0.06816 0.06937 -1.12079 D17 -3.12922 0.00063 0.00000 0.08575 0.08745 -3.04177 D18 0.54828 0.00121 0.00000 0.19463 0.19337 0.74164 D19 1.59690 0.00026 0.00000 0.08077 0.08112 1.67802 D20 -0.34217 -0.00027 0.00000 0.09836 0.09920 -0.24297 D21 -2.94785 0.00031 0.00000 0.20724 0.20511 -2.74274 D22 0.15663 -0.00079 0.00000 -0.16932 -0.16932 -0.01269 D23 2.26744 -0.00133 0.00000 -0.23351 -0.23324 2.03421 D24 -2.00488 -0.00105 0.00000 -0.24578 -0.24532 -2.25020 D25 2.34319 -0.00043 0.00000 -0.22243 -0.22353 2.11966 D26 -1.82918 -0.00098 0.00000 -0.28662 -0.28745 -2.11663 D27 0.18168 -0.00070 0.00000 -0.29889 -0.29953 -0.11785 D28 -1.93069 0.00007 0.00000 -0.17651 -0.17682 -2.10751 D29 0.18013 -0.00048 0.00000 -0.24070 -0.24074 -0.06061 D30 2.19099 -0.00020 0.00000 -0.25297 -0.25282 1.93817 D31 1.05568 -0.00047 0.00000 0.07326 0.07237 1.12805 D32 -1.71152 0.00035 0.00000 -0.05510 -0.05631 -1.76783 D33 -0.65290 -0.00154 0.00000 0.07601 0.07646 -0.57645 D34 2.86308 -0.00073 0.00000 -0.05235 -0.05223 2.81085 D35 3.01469 0.00000 0.00000 0.11072 0.11048 3.12517 D36 0.24750 0.00081 0.00000 -0.01765 -0.01821 0.22929 D37 -1.19174 0.00076 0.00000 0.07614 0.07839 -1.11335 D38 0.55397 0.00135 0.00000 0.09759 0.09806 0.65202 D39 -3.10062 0.00005 0.00000 0.05086 0.05279 -3.04783 D40 1.57488 0.00010 0.00000 0.21135 0.21165 1.78654 D41 -2.96260 0.00068 0.00000 0.23280 0.23132 -2.73128 D42 -0.33400 -0.00062 0.00000 0.18607 0.18606 -0.14794 Item Value Threshold Converged? Maximum Force 0.004450 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.415892 0.001800 NO RMS Displacement 0.120147 0.001200 NO Predicted change in Energy=-3.950029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197303 2.996790 1.649114 2 6 0 -0.085896 1.665459 1.896636 3 6 0 -0.044102 0.710314 0.879150 4 6 0 -1.587361 1.316733 -0.438024 5 6 0 -2.117678 2.437496 0.166648 6 6 0 -1.376680 3.591339 0.334984 7 1 0 0.030267 3.736447 2.412021 8 1 0 -0.637416 1.433771 2.785718 9 1 0 -3.038520 2.352494 0.716563 10 1 0 -0.695993 3.873166 -0.446834 11 1 0 -1.789276 4.415544 0.885650 12 1 0 0.943581 3.283520 0.931533 13 1 0 -0.365596 -0.288307 1.117316 14 1 0 0.778791 0.774984 0.194170 15 1 0 -0.869345 1.491678 -1.215569 16 1 0 -2.147316 0.409872 -0.561534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383442 0.000000 3 C 2.424684 1.396182 0.000000 4 C 3.219281 2.797615 2.117626 0.000000 5 C 2.805290 2.777956 2.791152 1.379483 0.000000 6 C 2.134912 2.795335 3.220587 2.411589 1.381582 7 H 1.075649 2.137313 3.393037 4.073634 3.367883 8 H 2.105149 1.071597 2.123773 3.362827 3.171461 9 H 3.428604 3.253088 3.419024 2.124085 1.075910 10 H 2.441109 3.276895 3.490963 2.707391 2.111562 11 H 2.557780 3.389183 4.095656 3.375724 2.130137 12 H 1.074275 2.146944 2.756746 3.485628 3.266819 13 H 3.375134 2.121974 1.075791 2.547145 3.376916 14 H 2.718715 2.106898 1.072629 2.508354 3.339796 15 H 3.407273 3.214002 2.383149 1.072721 2.088883 16 H 4.132354 3.445076 2.566971 1.072940 2.154620 6 7 8 9 10 6 C 0.000000 7 H 2.512895 0.000000 8 H 3.347792 2.426472 0.000000 9 H 2.107618 3.769265 3.300114 0.000000 10 H 1.074244 2.952829 4.050120 3.025453 0.000000 11 H 1.073677 2.470165 3.718603 2.417721 1.806919 12 H 2.415415 1.797535 3.059268 4.095137 2.221661 13 H 4.084849 4.246365 2.413090 3.778751 4.457980 14 H 3.549330 3.774839 3.025849 4.163328 3.490645 15 H 2.658981 4.359782 4.008421 3.029763 2.508483 16 H 3.394018 4.964876 3.812120 2.490292 3.756847 11 12 13 14 15 11 H 0.000000 12 H 2.958393 0.000000 13 H 4.920035 3.808728 0.000000 14 H 4.508524 2.619849 1.814499 0.000000 15 H 3.716233 3.332783 2.977324 2.284156 0.000000 16 H 4.274101 4.476688 2.545685 3.044092 1.797575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049807 1.225733 0.183784 2 6 0 -1.389751 0.028190 -0.419740 3 6 0 -1.080038 -1.198725 0.170246 4 6 0 1.037376 -1.225274 0.184022 5 6 0 1.387573 -0.030121 -0.409229 6 6 0 1.084703 1.185823 0.172592 7 1 0 -1.175731 2.153475 -0.345799 8 1 0 -1.600150 0.045619 -1.470335 9 1 0 1.699050 -0.025465 -1.439056 10 1 0 1.149674 1.264314 1.241993 11 1 0 1.293778 2.097259 -0.355002 12 1 0 -1.070780 1.336856 1.252090 13 1 0 -1.287398 -2.091153 -0.393582 14 1 0 -1.243036 -1.277208 1.227509 15 1 0 1.040659 -1.241756 1.256611 16 1 0 1.253605 -2.175695 -0.264471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5246847 3.7680553 2.3773899 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6836748451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999393 0.000533 0.004695 0.034526 Ang= 3.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599216321 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002247435 -0.000974409 0.004258666 2 6 0.008115852 0.004166420 -0.006531179 3 6 -0.002101693 0.003280266 0.014521618 4 6 0.014114331 -0.000843280 -0.002426377 5 6 -0.012257112 0.010356517 -0.003057886 6 6 -0.005296738 -0.003451899 -0.005344648 7 1 0.002939947 -0.003344801 0.002523991 8 1 -0.006131428 0.000320491 0.000056715 9 1 0.003469083 -0.004308314 0.005814391 10 1 0.004658358 -0.000868741 0.003135626 11 1 -0.001636980 0.000125794 -0.001145005 12 1 -0.000668444 -0.003859400 -0.001797859 13 1 0.002467805 -0.000315602 -0.001649836 14 1 -0.004664858 0.000274388 -0.008796309 15 1 0.002402966 -0.002037238 -0.002278357 16 1 -0.003163655 0.001479811 0.002716449 ------------------------------------------------------------------- Cartesian Forces: Max 0.014521618 RMS 0.005089320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008039681 RMS 0.002458002 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.18678 0.00138 0.01247 0.01668 0.01710 Eigenvalues --- 0.01987 0.02424 0.02964 0.03313 0.04251 Eigenvalues --- 0.04800 0.04804 0.05475 0.05514 0.05690 Eigenvalues --- 0.05840 0.06895 0.07092 0.07536 0.07758 Eigenvalues --- 0.08165 0.09075 0.10288 0.11753 0.14993 Eigenvalues --- 0.16799 0.20910 0.27928 0.31033 0.33112 Eigenvalues --- 0.34920 0.35094 0.35255 0.35518 0.35739 Eigenvalues --- 0.35898 0.35925 0.36066 0.39792 0.42040 Eigenvalues --- 0.43351 0.495371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59827 -0.53455 -0.24092 -0.23631 0.21423 R1 D35 A25 D42 D36 1 0.20071 -0.11846 0.10955 -0.10224 -0.10087 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05152 0.20071 -0.00646 -0.18678 2 R2 -0.58846 -0.53455 -0.00009 0.00138 3 R3 0.00430 -0.00343 -0.00098 0.01247 4 R4 0.00315 -0.00185 -0.00188 0.01668 5 R5 -0.05217 -0.23631 -0.00266 0.01710 6 R6 -0.00027 0.00087 0.00212 0.01987 7 R7 0.57918 0.59827 0.00239 0.02424 8 R8 -0.00478 0.00115 -0.00028 0.02964 9 R9 -0.00369 0.00519 -0.00487 0.03313 10 R10 -0.05340 -0.24092 -0.00602 0.04251 11 R11 -0.00369 0.00250 0.00164 0.04800 12 R12 -0.00481 0.00095 0.00612 0.04804 13 R13 0.05205 0.21423 -0.00365 0.05475 14 R14 -0.00021 0.00220 0.00018 0.05514 15 R15 0.00315 -0.00425 -0.00094 0.05690 16 R16 0.00428 -0.00335 0.00215 0.05840 17 A1 0.11158 0.07789 -0.00049 0.06895 18 A2 -0.03742 -0.01897 -0.00156 0.07092 19 A3 -0.01223 -0.04560 -0.00663 0.07536 20 A4 0.04086 0.00496 0.00378 0.07758 21 A5 -0.00607 0.04917 -0.00653 0.08165 22 A6 -0.01773 0.00506 0.00325 0.09075 23 A7 0.00129 0.01480 -0.00505 0.10288 24 A8 -0.00940 -0.01994 -0.00196 0.11753 25 A9 0.00743 0.00477 0.00630 0.14993 26 A10 -0.10839 -0.08584 0.00224 0.16799 27 A11 0.04558 0.04530 0.00160 0.20910 28 A12 0.02586 0.02149 0.00219 0.27928 29 A13 -0.04556 -0.00669 0.00364 0.31033 30 A14 -0.00351 -0.00984 0.00341 0.33112 31 A15 0.02791 -0.00285 -0.00013 0.34920 32 A16 -0.10639 -0.08955 0.00285 0.35094 33 A17 -0.00525 -0.04663 0.00005 0.35255 34 A18 -0.03892 -0.00566 0.00143 0.35518 35 A19 0.01257 0.04713 0.00046 0.35739 36 A20 0.04931 0.03409 -0.00044 0.35898 37 A21 0.02087 -0.00532 -0.00009 0.35925 38 A22 -0.00235 -0.00621 0.00298 0.36066 39 A23 0.00992 -0.01219 -0.00657 0.39792 40 A24 -0.00793 0.01430 0.00180 0.42040 41 A25 0.11326 0.10955 -0.00491 0.43351 42 A26 -0.00242 0.01404 -0.00621 0.49537 43 A27 0.04178 -0.00896 0.000001000.00000 44 A28 -0.01702 -0.03374 0.000001000.00000 45 A29 -0.04499 -0.03338 0.000001000.00000 46 A30 -0.02192 0.00439 0.000001000.00000 47 D1 0.05130 0.04227 0.000001000.00000 48 D2 0.05216 0.04280 0.000001000.00000 49 D3 0.16165 0.09330 0.000001000.00000 50 D4 0.16251 0.09383 0.000001000.00000 51 D5 -0.01040 -0.05317 0.000001000.00000 52 D6 -0.00954 -0.05263 0.000001000.00000 53 D7 -0.00143 -0.00419 0.000001000.00000 54 D8 -0.00579 0.00458 0.000001000.00000 55 D9 0.01110 -0.00183 0.000001000.00000 56 D10 -0.01109 -0.00997 0.000001000.00000 57 D11 -0.01545 -0.00119 0.000001000.00000 58 D12 0.00143 -0.00761 0.000001000.00000 59 D13 0.00423 -0.02319 0.000001000.00000 60 D14 -0.00013 -0.01442 0.000001000.00000 61 D15 0.01675 -0.02083 0.000001000.00000 62 D16 0.06199 0.05163 0.000001000.00000 63 D17 0.16705 0.09495 0.000001000.00000 64 D18 0.00378 -0.00246 0.000001000.00000 65 D19 0.05796 0.04647 0.000001000.00000 66 D20 0.16302 0.08980 0.000001000.00000 67 D21 -0.00025 -0.00761 0.000001000.00000 68 D22 -0.00236 -0.01651 0.000001000.00000 69 D23 -0.00553 0.00686 0.000001000.00000 70 D24 0.01045 -0.01044 0.000001000.00000 71 D25 -0.01164 -0.00186 0.000001000.00000 72 D26 -0.01480 0.02150 0.000001000.00000 73 D27 0.00118 0.00421 0.000001000.00000 74 D28 0.00462 -0.00949 0.000001000.00000 75 D29 0.00146 0.01388 0.000001000.00000 76 D30 0.01743 -0.00342 0.000001000.00000 77 D31 -0.05884 -0.05756 0.000001000.00000 78 D32 -0.05610 -0.03996 0.000001000.00000 79 D33 -0.00021 0.02916 0.000001000.00000 80 D34 0.00253 0.04676 0.000001000.00000 81 D35 -0.16846 -0.11846 0.000001000.00000 82 D36 -0.16572 -0.10087 0.000001000.00000 83 D37 -0.04938 -0.03119 0.000001000.00000 84 D38 0.00869 0.03830 0.000001000.00000 85 D39 -0.16001 -0.08141 0.000001000.00000 86 D40 -0.04968 -0.05202 0.000001000.00000 87 D41 0.00839 0.01748 0.000001000.00000 88 D42 -0.16031 -0.10224 0.000001000.00000 RFO step: Lambda0=2.233188688D-04 Lambda=-5.62004128D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03156740 RMS(Int)= 0.00125816 Iteration 2 RMS(Cart)= 0.00105927 RMS(Int)= 0.00063183 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00063183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61433 -0.00804 0.00000 -0.00007 -0.00007 2.61426 R2 4.03440 0.00435 0.00000 -0.03380 -0.03381 4.00059 R3 2.03268 -0.00097 0.00000 -0.00286 -0.00286 2.02982 R4 2.03009 -0.00029 0.00000 0.00134 0.00134 2.03143 R5 2.63840 -0.00492 0.00000 -0.02548 -0.02573 2.61267 R6 2.02503 0.00313 0.00000 0.01753 0.01753 2.04255 R7 4.00173 -0.00428 0.00000 -0.04044 -0.04043 3.96130 R8 2.03295 -0.00081 0.00000 -0.00241 -0.00241 2.03054 R9 2.02697 0.00206 0.00000 0.00334 0.00334 2.03032 R10 2.60685 0.00467 0.00000 0.01295 0.01320 2.62005 R11 2.02715 0.00293 0.00000 0.00419 0.00419 2.03134 R12 2.02756 0.00009 0.00000 0.00165 0.00165 2.02921 R13 2.61081 -0.00383 0.00000 0.00245 0.00244 2.61325 R14 2.03318 0.00034 0.00000 0.00340 0.00340 2.03657 R15 2.03003 0.00044 0.00000 -0.00102 -0.00102 2.02901 R16 2.02896 0.00014 0.00000 0.00165 0.00165 2.03061 A1 1.80001 0.00095 0.00000 0.00435 0.00470 1.80470 A2 2.09792 -0.00122 0.00000 -0.01571 -0.01752 2.08040 A3 2.11597 -0.00212 0.00000 -0.04757 -0.04864 2.06733 A4 1.70176 0.00297 0.00000 0.06234 0.06255 1.76431 A5 1.59746 -0.00075 0.00000 0.03655 0.03677 1.63424 A6 1.98024 0.00202 0.00000 0.01930 0.01601 1.99625 A7 2.11979 0.00120 0.00000 -0.00892 -0.00932 2.11047 A8 2.05089 -0.00024 0.00000 0.00307 0.00330 2.05419 A9 2.06251 -0.00117 0.00000 0.00486 0.00500 2.06751 A10 1.80860 0.00171 0.00000 0.00583 0.00596 1.81456 A11 2.05415 0.00016 0.00000 0.02418 0.02353 2.07769 A12 2.03432 0.00376 0.00000 0.04707 0.04564 2.07996 A13 1.75762 0.00061 0.00000 -0.00053 -0.00065 1.75698 A14 1.71592 -0.00742 0.00000 -0.09393 -0.09327 1.62265 A15 2.01154 -0.00089 0.00000 -0.01822 -0.02068 1.99086 A16 1.81334 0.00114 0.00000 0.00675 0.00690 1.82024 A17 1.58055 -0.00063 0.00000 0.00534 0.00482 1.58538 A18 1.78226 0.00031 0.00000 -0.01813 -0.01844 1.76383 A19 2.02922 0.00318 0.00000 0.02758 0.02767 2.05689 A20 2.13711 -0.00404 0.00000 -0.03161 -0.03192 2.10518 A21 1.98638 0.00070 0.00000 0.01064 0.01078 1.99716 A22 2.12439 -0.00273 0.00000 -0.02911 -0.02946 2.09493 A23 2.08160 -0.00072 0.00000 -0.00954 -0.01023 2.07137 A24 2.05189 0.00277 0.00000 0.02410 0.02291 2.07480 A25 1.81094 -0.00042 0.00000 0.00433 0.00435 1.81528 A26 1.62471 -0.00357 0.00000 -0.04911 -0.04864 1.57607 A27 1.75320 0.00170 0.00000 0.02357 0.02355 1.77676 A28 2.06040 0.00218 0.00000 0.02821 0.02796 2.08836 A29 2.09150 -0.00115 0.00000 -0.01701 -0.01708 2.07442 A30 1.99915 0.00019 0.00000 -0.00019 0.00000 1.99915 D1 1.12984 -0.00121 0.00000 0.00195 0.00172 1.13157 D2 -1.67114 -0.00029 0.00000 0.00416 0.00398 -1.66716 D3 2.99587 0.00257 0.00000 0.07505 0.07436 3.07023 D4 0.19488 0.00349 0.00000 0.07726 0.07661 0.27149 D5 -0.61536 -0.00020 0.00000 -0.02911 -0.02852 -0.64388 D6 2.86684 0.00072 0.00000 -0.02690 -0.02627 2.84057 D7 -0.01883 0.00138 0.00000 0.00270 0.00285 -0.01598 D8 -2.11102 0.00029 0.00000 -0.01239 -0.01241 -2.12342 D9 2.15361 0.00066 0.00000 -0.00436 -0.00411 2.14950 D10 -2.17409 0.00130 0.00000 -0.00467 -0.00433 -2.17842 D11 2.01691 0.00022 0.00000 -0.01975 -0.01958 1.99733 D12 -0.00165 0.00059 0.00000 -0.01173 -0.01128 -0.01293 D13 2.12111 -0.00089 0.00000 -0.03537 -0.03593 2.08517 D14 0.02892 -0.00197 0.00000 -0.05045 -0.05119 -0.02227 D15 -1.98964 -0.00160 0.00000 -0.04243 -0.04289 -2.03253 D16 -1.12079 0.00167 0.00000 0.00777 0.00811 -1.11268 D17 -3.04177 -0.00026 0.00000 -0.00623 -0.00599 -3.04776 D18 0.74164 -0.00462 0.00000 -0.08141 -0.08215 0.65950 D19 1.67802 0.00093 0.00000 0.00519 0.00549 1.68351 D20 -0.24297 -0.00100 0.00000 -0.00882 -0.00861 -0.25158 D21 -2.74274 -0.00536 0.00000 -0.08399 -0.08477 -2.82751 D22 -0.01269 -0.00218 0.00000 -0.01728 -0.01730 -0.02998 D23 2.03421 0.00110 0.00000 0.01384 0.01395 2.04816 D24 -2.25020 0.00171 0.00000 0.02410 0.02414 -2.22605 D25 2.11966 -0.00111 0.00000 0.01119 0.01059 2.13025 D26 -2.11663 0.00217 0.00000 0.04231 0.04184 -2.07479 D27 -0.11785 0.00278 0.00000 0.05257 0.05203 -0.06582 D28 -2.10751 -0.00404 0.00000 -0.03542 -0.03531 -2.14282 D29 -0.06061 -0.00076 0.00000 -0.00430 -0.00406 -0.06468 D30 1.93817 -0.00015 0.00000 0.00596 0.00613 1.94430 D31 1.12805 -0.00044 0.00000 0.00780 0.00793 1.13598 D32 -1.76783 0.00245 0.00000 0.07376 0.07314 -1.69469 D33 -0.57645 -0.00132 0.00000 -0.01069 -0.01057 -0.58702 D34 2.81085 0.00156 0.00000 0.05527 0.05464 2.86549 D35 3.12517 -0.00137 0.00000 -0.02821 -0.02774 3.09743 D36 0.22929 0.00151 0.00000 0.03776 0.03747 0.26676 D37 -1.11335 0.00205 0.00000 0.00404 0.00407 -1.10927 D38 0.65202 -0.00167 0.00000 -0.04171 -0.04166 0.61037 D39 -3.04783 0.00078 0.00000 -0.02028 -0.02001 -3.06783 D40 1.78654 -0.00125 0.00000 -0.06522 -0.06574 1.72080 D41 -2.73128 -0.00497 0.00000 -0.11097 -0.11147 -2.84275 D42 -0.14794 -0.00252 0.00000 -0.08954 -0.08982 -0.23776 Item Value Threshold Converged? Maximum Force 0.008040 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.124931 0.001800 NO RMS Displacement 0.031594 0.001200 NO Predicted change in Energy=-3.003070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176460 3.006623 1.638193 2 6 0 -0.103265 1.676692 1.896748 3 6 0 -0.052552 0.731164 0.889327 4 6 0 -1.563789 1.323560 -0.437099 5 6 0 -2.128610 2.438327 0.163376 6 6 0 -1.380472 3.589704 0.327563 7 1 0 0.064592 3.728344 2.425826 8 1 0 -0.663197 1.445939 2.792021 9 1 0 -3.025206 2.312451 0.747950 10 1 0 -0.657958 3.864537 -0.417610 11 1 0 -1.813850 4.418756 0.856259 12 1 0 0.951715 3.238691 0.930579 13 1 0 -0.359391 -0.276112 1.103392 14 1 0 0.712680 0.805980 0.138894 15 1 0 -0.839591 1.484886 -1.214916 16 1 0 -2.122803 0.411755 -0.532961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383407 0.000000 3 C 2.406441 1.382567 0.000000 4 C 3.188731 2.775730 2.096229 0.000000 5 C 2.794887 2.772488 2.784139 1.386470 0.000000 6 C 2.117020 2.784460 3.201594 2.398692 1.382873 7 H 1.074134 2.125412 3.370110 4.078107 3.404844 8 H 2.114729 1.080872 2.122271 3.354588 3.168919 9 H 3.394860 3.203383 3.370034 2.125556 1.077709 10 H 2.378780 3.232739 3.448569 2.697679 2.129421 11 H 2.562592 3.395237 4.086759 3.363859 2.121617 12 H 1.074985 2.118091 2.701471 3.444711 3.273772 13 H 3.368901 2.123313 1.074513 2.526387 3.373714 14 H 2.716295 2.124608 1.074397 2.404573 3.276902 15 H 3.389436 3.203345 2.369677 1.074937 2.114311 16 H 4.090704 3.403246 2.531969 1.073813 2.142875 6 7 8 9 10 6 C 0.000000 7 H 2.551498 0.000000 8 H 3.344214 2.423458 0.000000 9 H 2.124441 3.790366 3.241628 0.000000 10 H 1.073704 2.936964 4.018877 3.061268 0.000000 11 H 1.074553 2.543375 3.729453 2.432208 1.807205 12 H 2.434324 1.806243 3.047436 4.087441 2.190968 13 H 4.072966 4.238427 2.430890 3.732769 4.421262 14 H 3.487980 3.767000 3.056415 4.075807 3.397516 15 H 2.664968 4.371002 4.011007 3.051987 2.516233 16 H 3.375043 4.953674 3.775645 2.463272 3.752436 11 12 13 14 15 11 H 0.000000 12 H 3.007728 0.000000 13 H 4.921210 3.755356 0.000000 14 H 4.466556 2.569433 1.802919 0.000000 15 H 3.721095 3.299660 2.950637 2.168700 0.000000 16 H 4.252228 4.425627 2.502085 2.940539 1.806462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038155 1.217281 0.187393 2 6 0 -1.381066 0.023839 -0.422461 3 6 0 -1.069939 -1.188838 0.164145 4 6 0 1.025928 -1.213258 0.194506 5 6 0 1.390994 -0.024790 -0.419148 6 6 0 1.078572 1.184768 0.173895 7 1 0 -1.233804 2.141819 -0.323208 8 1 0 -1.593559 0.044007 -1.482048 9 1 0 1.646927 -0.040495 -1.465908 10 1 0 1.092386 1.270999 1.244042 11 1 0 1.308980 2.094120 -0.350182 12 1 0 -1.098511 1.280747 1.258804 13 1 0 -1.271633 -2.096122 -0.375052 14 1 0 -1.142255 -1.288168 1.231493 15 1 0 1.025676 -1.244225 1.268997 16 1 0 1.227793 -2.156702 -0.276915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5579315 3.8054066 2.4088173 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4744678793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000572 -0.000662 -0.001853 Ang= -0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601806956 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002690131 -0.003582412 0.006803734 2 6 0.004513634 0.003673504 0.003635236 3 6 -0.001697074 -0.005289547 0.002048288 4 6 0.000628576 0.000709189 0.000916273 5 6 0.000992056 0.001105345 -0.009176988 6 6 -0.005245806 0.000788663 0.002480817 7 1 0.000275191 0.000379116 0.000082307 8 1 -0.001348653 0.000729568 -0.005107788 9 1 0.003671526 -0.000473606 0.001889373 10 1 -0.000729097 -0.001208286 -0.000835143 11 1 0.000842419 0.000697598 -0.000276912 12 1 -0.002439098 0.000763199 -0.002049288 13 1 0.001349310 -0.000501083 0.000623208 14 1 -0.000820735 0.001666134 -0.000560279 15 1 -0.001278284 -0.000206012 -0.000658377 16 1 -0.001404094 0.000748630 0.000185538 ------------------------------------------------------------------- Cartesian Forces: Max 0.009176988 RMS 0.002671175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004022691 RMS 0.001288742 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18576 0.00114 0.01146 0.01500 0.01685 Eigenvalues --- 0.01900 0.02487 0.02950 0.03319 0.04351 Eigenvalues --- 0.04792 0.05054 0.05506 0.05640 0.05726 Eigenvalues --- 0.05949 0.06894 0.07099 0.07396 0.07737 Eigenvalues --- 0.08373 0.09176 0.10259 0.11605 0.15017 Eigenvalues --- 0.16736 0.20842 0.27887 0.31079 0.33147 Eigenvalues --- 0.34920 0.35096 0.35254 0.35522 0.35739 Eigenvalues --- 0.35898 0.35925 0.36071 0.39841 0.42372 Eigenvalues --- 0.43364 0.498491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60435 -0.53216 -0.24256 -0.23444 0.21317 R1 D35 A25 D36 D42 1 0.19989 -0.11700 0.10772 -0.10292 -0.09785 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05195 0.19989 -0.00163 -0.18576 2 R2 -0.58561 -0.53216 0.00170 0.00114 3 R3 0.00443 -0.00325 -0.00122 0.01146 4 R4 0.00330 -0.00212 0.00122 0.01500 5 R5 -0.05246 -0.23444 0.00019 0.01685 6 R6 -0.00006 -0.00169 -0.00081 0.01900 7 R7 0.58139 0.60435 -0.00036 0.02487 8 R8 -0.00465 0.00134 0.00014 0.02950 9 R9 -0.00352 0.00518 -0.00032 0.03319 10 R10 -0.05271 -0.24256 0.00003 0.04351 11 R11 -0.00352 0.00230 -0.00032 0.04792 12 R12 -0.00465 0.00087 0.00042 0.05054 13 R13 0.05238 0.21317 -0.00024 0.05506 14 R14 -0.00008 0.00145 0.00003 0.05640 15 R15 0.00330 -0.00422 0.00111 0.05726 16 R16 0.00443 -0.00350 0.00121 0.05949 17 A1 0.11136 0.07961 0.00088 0.06894 18 A2 -0.04568 -0.02287 0.00012 0.07099 19 A3 -0.01768 -0.04703 -0.00117 0.07396 20 A4 0.04249 0.00091 -0.00027 0.07737 21 A5 -0.00070 0.04830 0.00098 0.08373 22 A6 -0.02267 -0.00156 -0.00116 0.09176 23 A7 0.00104 0.01622 -0.00043 0.10259 24 A8 -0.00902 -0.01951 -0.00039 0.11605 25 A9 0.00767 0.00264 -0.00062 0.15017 26 A10 -0.10880 -0.08567 0.00005 0.16736 27 A11 0.04431 0.04242 0.00077 0.20842 28 A12 0.01810 0.01270 0.00113 0.27887 29 A13 -0.04261 -0.00363 0.00319 0.31079 30 A14 -0.00078 -0.00372 -0.00129 0.33147 31 A15 0.02188 -0.00420 0.00013 0.34920 32 A16 -0.10899 -0.09044 -0.00008 0.35096 33 A17 -0.00208 -0.04593 -0.00002 0.35254 34 A18 -0.04054 -0.00512 -0.00039 0.35522 35 A19 0.01377 0.04748 -0.00002 0.35739 36 A20 0.04664 0.03302 0.00030 0.35898 37 A21 0.02055 -0.00664 -0.00031 0.35925 38 A22 -0.00171 -0.00228 -0.00026 0.36071 39 A23 0.00907 -0.01339 0.00173 0.39841 40 A24 -0.00765 0.01120 0.00581 0.42372 41 A25 0.11074 0.10772 0.00198 0.43364 42 A26 -0.00157 0.01768 -0.00857 0.49849 43 A27 0.04237 -0.01068 0.000001000.00000 44 A28 -0.01388 -0.03380 0.000001000.00000 45 A29 -0.04560 -0.03158 0.000001000.00000 46 A30 -0.02028 0.00478 0.000001000.00000 47 D1 0.05428 0.04067 0.000001000.00000 48 D2 0.05382 0.04245 0.000001000.00000 49 D3 0.16231 0.08602 0.000001000.00000 50 D4 0.16185 0.08780 0.000001000.00000 51 D5 -0.00574 -0.04815 0.000001000.00000 52 D6 -0.00620 -0.04637 0.000001000.00000 53 D7 -0.00212 -0.00552 0.000001000.00000 54 D8 -0.00431 0.00786 0.000001000.00000 55 D9 0.01247 -0.00006 0.000001000.00000 56 D10 -0.01371 -0.01225 0.000001000.00000 57 D11 -0.01590 0.00114 0.000001000.00000 58 D12 0.00089 -0.00679 0.000001000.00000 59 D13 0.00286 -0.02278 0.000001000.00000 60 D14 0.00067 -0.00939 0.000001000.00000 61 D15 0.01746 -0.01731 0.000001000.00000 62 D16 0.05975 0.05316 0.000001000.00000 63 D17 0.16637 0.09642 0.000001000.00000 64 D18 -0.00204 0.00019 0.000001000.00000 65 D19 0.05702 0.04716 0.000001000.00000 66 D20 0.16363 0.09042 0.000001000.00000 67 D21 -0.00478 -0.00580 0.000001000.00000 68 D22 -0.00024 -0.01411 0.000001000.00000 69 D23 -0.00375 0.00738 0.000001000.00000 70 D24 0.01248 -0.01020 0.000001000.00000 71 D25 -0.01224 -0.00254 0.000001000.00000 72 D26 -0.01575 0.01895 0.000001000.00000 73 D27 0.00048 0.00137 0.000001000.00000 74 D28 0.00385 -0.00825 0.000001000.00000 75 D29 0.00035 0.01324 0.000001000.00000 76 D30 0.01658 -0.00434 0.000001000.00000 77 D31 -0.05784 -0.06026 0.000001000.00000 78 D32 -0.05549 -0.04618 0.000001000.00000 79 D33 0.00248 0.02977 0.000001000.00000 80 D34 0.00483 0.04385 0.000001000.00000 81 D35 -0.16641 -0.11700 0.000001000.00000 82 D36 -0.16406 -0.10292 0.000001000.00000 83 D37 -0.05481 -0.03320 0.000001000.00000 84 D38 0.00653 0.04263 0.000001000.00000 85 D39 -0.16217 -0.07938 0.000001000.00000 86 D40 -0.05421 -0.05166 0.000001000.00000 87 D41 0.00712 0.02417 0.000001000.00000 88 D42 -0.16157 -0.09785 0.000001000.00000 RFO step: Lambda0=1.428490739D-05 Lambda=-1.67524945D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07555847 RMS(Int)= 0.00261911 Iteration 2 RMS(Cart)= 0.00317684 RMS(Int)= 0.00053385 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00053385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61426 -0.00209 0.00000 0.00120 0.00117 2.61543 R2 4.00059 0.00335 0.00000 -0.01163 -0.01160 3.98898 R3 2.02982 0.00029 0.00000 0.00036 0.00036 2.03018 R4 2.03143 -0.00025 0.00000 -0.00069 -0.00069 2.03074 R5 2.61267 0.00220 0.00000 0.01099 0.01102 2.62370 R6 2.04255 -0.00369 0.00000 -0.01442 -0.01442 2.02813 R7 3.96130 0.00253 0.00000 0.02021 0.02018 3.98148 R8 2.03054 0.00021 0.00000 0.00029 0.00029 2.03083 R9 2.03032 -0.00008 0.00000 0.00092 0.00092 2.03124 R10 2.62005 -0.00180 0.00000 -0.00849 -0.00854 2.61151 R11 2.03134 -0.00042 0.00000 -0.00301 -0.00301 2.02832 R12 2.02921 0.00008 0.00000 0.00037 0.00037 2.02958 R13 2.61325 -0.00183 0.00000 -0.00635 -0.00631 2.60694 R14 2.03657 -0.00197 0.00000 0.00040 0.00040 2.03698 R15 2.02901 -0.00022 0.00000 0.00086 0.00086 2.02987 R16 2.03061 0.00006 0.00000 -0.00165 -0.00165 2.02896 A1 1.80470 -0.00049 0.00000 0.02312 0.02158 1.82628 A2 2.08040 0.00022 0.00000 0.02071 0.02109 2.10149 A3 2.06733 0.00081 0.00000 -0.01405 -0.01386 2.05347 A4 1.76431 0.00049 0.00000 -0.01511 -0.01457 1.74974 A5 1.63424 -0.00206 0.00000 -0.01684 -0.01658 1.61766 A6 1.99625 0.00007 0.00000 -0.00377 -0.00407 1.99218 A7 2.11047 0.00303 0.00000 -0.01076 -0.01215 2.09832 A8 2.05419 -0.00075 0.00000 0.01833 0.01861 2.07280 A9 2.06751 -0.00260 0.00000 -0.01763 -0.01723 2.05029 A10 1.81456 -0.00039 0.00000 -0.00129 -0.00339 1.81117 A11 2.07769 -0.00022 0.00000 0.01289 0.01320 2.09089 A12 2.07996 -0.00012 0.00000 -0.02129 -0.02130 2.05866 A13 1.75698 0.00152 0.00000 0.02070 0.02141 1.77839 A14 1.62265 -0.00110 0.00000 -0.01709 -0.01673 1.60592 A15 1.99086 0.00033 0.00000 0.00642 0.00641 1.99727 A16 1.82024 -0.00070 0.00000 -0.01176 -0.01387 1.80637 A17 1.58538 0.00127 0.00000 -0.00159 -0.00079 1.58458 A18 1.76383 0.00077 0.00000 0.01036 0.01097 1.77479 A19 2.05689 0.00005 0.00000 0.02562 0.02585 2.08273 A20 2.10518 -0.00075 0.00000 -0.02445 -0.02413 2.08105 A21 1.99716 0.00008 0.00000 0.00234 0.00219 1.99935 A22 2.09493 0.00402 0.00000 0.03070 0.02968 2.12461 A23 2.07137 -0.00176 0.00000 -0.02079 -0.02115 2.05022 A24 2.07480 -0.00262 0.00000 -0.02604 -0.02616 2.04864 A25 1.81528 -0.00053 0.00000 -0.02400 -0.02518 1.79010 A26 1.57607 0.00099 0.00000 0.04809 0.04816 1.62423 A27 1.77676 -0.00037 0.00000 -0.02371 -0.02255 1.75421 A28 2.08836 -0.00150 0.00000 -0.02511 -0.02467 2.06369 A29 2.07442 0.00137 0.00000 0.02355 0.02327 2.09768 A30 1.99915 0.00003 0.00000 0.00134 0.00153 2.00068 D1 1.13157 -0.00127 0.00000 -0.05283 -0.05387 1.07770 D2 -1.66716 0.00031 0.00000 -0.01690 -0.01721 -1.68437 D3 3.07023 -0.00089 0.00000 -0.04583 -0.04640 3.02383 D4 0.27149 0.00069 0.00000 -0.00990 -0.00973 0.26176 D5 -0.64388 0.00120 0.00000 -0.04170 -0.04194 -0.68582 D6 2.84057 0.00277 0.00000 -0.00577 -0.00528 2.83529 D7 -0.01598 -0.00081 0.00000 0.09091 0.09084 0.07485 D8 -2.12342 0.00055 0.00000 0.10668 0.10688 -2.01655 D9 2.14950 0.00033 0.00000 0.09654 0.09697 2.24647 D10 -2.17842 -0.00106 0.00000 0.06526 0.06516 -2.11326 D11 1.99733 0.00030 0.00000 0.08103 0.08120 2.07853 D12 -0.01293 0.00007 0.00000 0.07090 0.07129 0.05836 D13 2.08517 -0.00071 0.00000 0.07582 0.07543 2.16061 D14 -0.02227 0.00065 0.00000 0.09159 0.09148 0.06921 D15 -2.03253 0.00043 0.00000 0.08145 0.08156 -1.95096 D16 -1.11268 0.00142 0.00000 -0.04224 -0.04207 -1.15474 D17 -3.04776 -0.00009 0.00000 -0.07318 -0.07289 -3.12065 D18 0.65950 -0.00019 0.00000 -0.07144 -0.07160 0.58790 D19 1.68351 0.00019 0.00000 -0.07157 -0.07142 1.61209 D20 -0.25158 -0.00131 0.00000 -0.10251 -0.10224 -0.35382 D21 -2.82751 -0.00141 0.00000 -0.10076 -0.10095 -2.92845 D22 -0.02998 -0.00036 0.00000 0.11934 0.11915 0.08917 D23 2.04816 -0.00004 0.00000 0.14375 0.14367 2.19183 D24 -2.22605 0.00042 0.00000 0.14690 0.14694 -2.07911 D25 2.13025 -0.00012 0.00000 0.14186 0.14174 2.27199 D26 -2.07479 0.00021 0.00000 0.16626 0.16625 -1.90854 D27 -0.06582 0.00067 0.00000 0.16942 0.16952 0.10371 D28 -2.14282 0.00019 0.00000 0.14750 0.14735 -1.99547 D29 -0.06468 0.00052 0.00000 0.17191 0.17187 0.10719 D30 1.94430 0.00098 0.00000 0.17506 0.17514 2.11944 D31 1.13598 -0.00040 0.00000 -0.03862 -0.03902 1.09696 D32 -1.69469 0.00137 0.00000 0.02407 0.02409 -1.67060 D33 -0.58702 -0.00152 0.00000 -0.03867 -0.03854 -0.62556 D34 2.86549 0.00025 0.00000 0.02402 0.02458 2.89007 D35 3.09743 -0.00033 0.00000 -0.04688 -0.04734 3.05010 D36 0.26676 0.00144 0.00000 0.01580 0.01578 0.28254 D37 -1.10927 0.00049 0.00000 -0.06400 -0.06331 -1.17258 D38 0.61037 0.00084 0.00000 -0.02952 -0.02930 0.58106 D39 -3.06783 0.00064 0.00000 -0.02942 -0.02868 -3.09651 D40 1.72080 -0.00113 0.00000 -0.12586 -0.12550 1.59530 D41 -2.84275 -0.00078 0.00000 -0.09137 -0.09150 -2.93425 D42 -0.23776 -0.00098 0.00000 -0.09128 -0.09087 -0.32864 Item Value Threshold Converged? Maximum Force 0.004023 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.234825 0.001800 NO RMS Displacement 0.075691 0.001200 NO Predicted change in Energy=-1.184819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132495 3.002908 1.685795 2 6 0 -0.116980 1.659662 1.907100 3 6 0 -0.026657 0.750515 0.861657 4 6 0 -1.600057 1.307000 -0.424341 5 6 0 -2.101833 2.455399 0.158063 6 6 0 -1.336636 3.595570 0.290725 7 1 0 -0.040661 3.723473 2.463598 8 1 0 -0.704666 1.377150 2.759541 9 1 0 -2.952583 2.350549 0.811628 10 1 0 -0.609641 3.811161 -0.470078 11 1 0 -1.737761 4.460581 0.784324 12 1 0 0.938119 3.257827 1.021868 13 1 0 -0.240635 -0.287938 1.036976 14 1 0 0.710081 0.930244 0.099887 15 1 0 -0.917049 1.390473 -1.248110 16 1 0 -2.200772 0.416724 -0.431091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384025 0.000000 3 C 2.403707 1.388400 0.000000 4 C 3.214112 2.785589 2.106906 0.000000 5 C 2.761513 2.762602 2.776333 1.381953 0.000000 6 C 2.110879 2.801423 3.183763 2.412108 1.379536 7 H 1.074325 2.138886 3.377112 4.075690 3.342444 8 H 2.120580 1.073240 2.110529 3.308134 3.143626 9 H 3.272224 3.117376 3.335214 2.108540 1.077922 10 H 2.419055 3.243862 3.388354 2.693294 2.111703 11 H 2.536793 3.425304 4.086373 3.380075 2.132020 12 H 1.074622 2.109740 2.691296 3.512775 3.260577 13 H 3.374887 2.136715 1.074667 2.554858 3.429642 14 H 2.672947 2.117096 1.074886 2.398644 3.199428 15 H 3.508459 3.266178 2.377701 1.073342 2.124877 16 H 4.075989 3.369602 2.551350 1.074009 2.124402 6 7 8 9 10 6 C 0.000000 7 H 2.533235 0.000000 8 H 3.378731 2.456362 0.000000 9 H 2.105399 3.618455 3.129697 0.000000 10 H 1.074161 2.989629 4.045229 3.043934 0.000000 11 H 1.073678 2.498687 3.804775 2.434908 1.807740 12 H 2.413121 1.803724 3.042235 4.000615 2.219830 13 H 4.103626 4.262237 2.440303 3.790390 4.382920 14 H 3.365922 3.735354 3.045488 3.992361 3.219659 15 H 2.721492 4.470763 4.013297 3.050847 2.561164 16 H 3.372360 4.896927 3.652517 2.418522 3.749055 11 12 13 14 15 11 H 0.000000 12 H 2.943362 0.000000 13 H 4.985344 3.736595 0.000000 14 H 4.350133 2.513900 1.807198 0.000000 15 H 3.772256 3.475840 2.914827 2.162512 0.000000 16 H 4.247869 4.476114 2.548314 3.003116 1.806558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064227 1.198188 0.142842 2 6 0 -1.389380 -0.024131 -0.419063 3 6 0 -1.032949 -1.204078 0.219948 4 6 0 1.072343 -1.202968 0.137502 5 6 0 1.372759 0.026439 -0.417567 6 6 0 1.045388 1.207735 0.215274 7 1 0 -1.241123 2.109506 -0.397882 8 1 0 -1.586796 -0.071903 -1.472909 9 1 0 1.539936 0.064003 -1.481783 10 1 0 1.065817 1.231761 1.288972 11 1 0 1.253299 2.149076 -0.257413 12 1 0 -1.151661 1.295902 1.209435 13 1 0 -1.271814 -2.149390 -0.231978 14 1 0 -1.028628 -1.213535 1.294784 15 1 0 1.128908 -1.327153 1.202134 16 1 0 1.268454 -2.095380 -0.426978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5455716 3.8230319 2.4128427 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6213425722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.000540 -0.005218 -0.013020 Ang= -1.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602025529 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002825876 -0.000178656 0.002305616 2 6 0.002501472 -0.002390658 -0.005536786 3 6 0.002879344 0.001567561 0.006571003 4 6 0.000099978 -0.001326860 0.000747770 5 6 -0.004661917 0.000993508 -0.001942884 6 6 0.000179061 -0.000326903 -0.001132039 7 1 0.000913953 -0.001765345 0.001615414 8 1 -0.002027372 0.000757185 0.001328818 9 1 0.001003951 -0.000149375 -0.000524872 10 1 0.000800099 0.000637176 0.000166552 11 1 -0.000663208 -0.000362826 0.000228109 12 1 -0.001778954 0.001510292 -0.002028336 13 1 -0.001288433 0.000552554 -0.000323877 14 1 0.000054520 -0.000533172 0.000100398 15 1 -0.000613546 0.001004652 -0.001061322 16 1 -0.000224826 0.000010867 -0.000513564 ------------------------------------------------------------------- Cartesian Forces: Max 0.006571003 RMS 0.001886913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004315519 RMS 0.001027365 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 21 22 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18625 0.00191 0.01253 0.01626 0.01762 Eigenvalues --- 0.01917 0.02592 0.02970 0.03396 0.04339 Eigenvalues --- 0.04832 0.05078 0.05452 0.05639 0.05799 Eigenvalues --- 0.06031 0.06923 0.07116 0.07402 0.07729 Eigenvalues --- 0.08320 0.09269 0.10298 0.11448 0.15026 Eigenvalues --- 0.16730 0.20614 0.27911 0.30356 0.33172 Eigenvalues --- 0.34920 0.35096 0.35254 0.35524 0.35739 Eigenvalues --- 0.35898 0.35927 0.36070 0.39816 0.40836 Eigenvalues --- 0.43353 0.478921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.60240 -0.53281 -0.24299 -0.23477 0.21393 R1 D35 A25 D42 D36 1 0.19911 -0.11871 0.11069 -0.10225 -0.10052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05284 0.19911 0.00143 -0.18625 2 R2 -0.58529 -0.53281 0.00012 0.00191 3 R3 0.00445 -0.00311 0.00107 0.01253 4 R4 0.00332 -0.00205 0.00070 0.01626 5 R5 -0.05179 -0.23477 0.00151 0.01762 6 R6 -0.00009 -0.00199 -0.00193 0.01917 7 R7 0.58180 0.60240 0.00059 0.02592 8 R8 -0.00463 0.00127 -0.00098 0.02970 9 R9 -0.00350 0.00508 0.00025 0.03396 10 R10 -0.05339 -0.24299 -0.00057 0.04339 11 R11 -0.00351 0.00236 0.00082 0.04832 12 R12 -0.00463 0.00096 -0.00032 0.05078 13 R13 0.05160 0.21393 0.00058 0.05452 14 R14 -0.00007 0.00062 0.00017 0.05639 15 R15 0.00332 -0.00394 -0.00125 0.05799 16 R16 0.00445 -0.00349 -0.00199 0.06031 17 A1 0.11160 0.07821 0.00125 0.06923 18 A2 -0.04451 -0.02279 -0.00068 0.07116 19 A3 -0.01871 -0.04738 0.00186 0.07402 20 A4 0.03991 0.00280 -0.00046 0.07729 21 A5 0.00050 0.04963 0.00075 0.08320 22 A6 -0.02189 -0.00124 0.00251 0.09269 23 A7 -0.00524 0.01182 -0.00041 0.10298 24 A8 -0.00546 -0.01820 0.00113 0.11448 25 A9 0.01039 0.00449 0.00139 0.15026 26 A10 -0.10828 -0.08471 0.00135 0.16730 27 A11 0.04829 0.04499 0.00332 0.20614 28 A12 0.01448 0.01062 -0.00189 0.27911 29 A13 -0.04239 -0.00394 0.00344 0.30356 30 A14 -0.00189 -0.00600 0.00282 0.33172 31 A15 0.02207 -0.00402 -0.00021 0.34920 32 A16 -0.10912 -0.08957 -0.00005 0.35096 33 A17 -0.00099 -0.04183 -0.00006 0.35254 34 A18 -0.04171 -0.00612 0.00066 0.35524 35 A19 0.01556 0.04778 0.00016 0.35739 36 A20 0.04365 0.03065 -0.00037 0.35898 37 A21 0.02036 -0.00719 0.00056 0.35927 38 A22 0.00473 0.00445 0.00023 0.36070 39 A23 0.00548 -0.01794 -0.00174 0.39816 40 A24 -0.01053 0.00701 -0.00248 0.40836 41 A25 0.11070 0.11069 -0.00240 0.43353 42 A26 -0.00110 0.02120 -0.00261 0.47892 43 A27 0.04231 -0.01269 0.000001000.00000 44 A28 -0.01398 -0.03606 0.000001000.00000 45 A29 -0.04482 -0.03141 0.000001000.00000 46 A30 -0.02122 0.00488 0.000001000.00000 47 D1 0.05440 0.03857 0.000001000.00000 48 D2 0.05308 0.04327 0.000001000.00000 49 D3 0.16409 0.08783 0.000001000.00000 50 D4 0.16276 0.09253 0.000001000.00000 51 D5 -0.00457 -0.04866 0.000001000.00000 52 D6 -0.00590 -0.04396 0.000001000.00000 53 D7 0.00373 0.00136 0.000001000.00000 54 D8 -0.00235 0.01186 0.000001000.00000 55 D9 0.01342 0.00382 0.000001000.00000 56 D10 -0.01018 -0.00643 0.000001000.00000 57 D11 -0.01627 0.00407 0.000001000.00000 58 D12 -0.00050 -0.00397 0.000001000.00000 59 D13 0.00670 -0.01655 0.000001000.00000 60 D14 0.00061 -0.00604 0.000001000.00000 61 D15 0.01638 -0.01408 0.000001000.00000 62 D16 0.05747 0.05311 0.000001000.00000 63 D17 0.16470 0.09660 0.000001000.00000 64 D18 -0.00276 0.00041 0.000001000.00000 65 D19 0.05548 0.04363 0.000001000.00000 66 D20 0.16270 0.08712 0.000001000.00000 67 D21 -0.00475 -0.00908 0.000001000.00000 68 D22 -0.00303 -0.01469 0.000001000.00000 69 D23 -0.00428 0.00894 0.000001000.00000 70 D24 0.01169 -0.00899 0.000001000.00000 71 D25 -0.01462 -0.00265 0.000001000.00000 72 D26 -0.01587 0.02099 0.000001000.00000 73 D27 0.00010 0.00306 0.000001000.00000 74 D28 0.00176 -0.00884 0.000001000.00000 75 D29 0.00051 0.01479 0.000001000.00000 76 D30 0.01648 -0.00314 0.000001000.00000 77 D31 -0.05969 -0.06324 0.000001000.00000 78 D32 -0.05649 -0.04505 0.000001000.00000 79 D33 0.00240 0.02517 0.000001000.00000 80 D34 0.00560 0.04337 0.000001000.00000 81 D35 -0.16681 -0.11871 0.000001000.00000 82 D36 -0.16361 -0.10052 0.000001000.00000 83 D37 -0.05291 -0.03123 0.000001000.00000 84 D38 0.00625 0.04708 0.000001000.00000 85 D39 -0.16294 -0.07899 0.000001000.00000 86 D40 -0.05286 -0.05448 0.000001000.00000 87 D41 0.00631 0.02382 0.000001000.00000 88 D42 -0.16289 -0.10225 0.000001000.00000 RFO step: Lambda0=1.090286211D-05 Lambda=-9.61882533D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02045169 RMS(Int)= 0.00039545 Iteration 2 RMS(Cart)= 0.00039767 RMS(Int)= 0.00015096 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61543 -0.00015 0.00000 0.00022 0.00016 2.61559 R2 3.98898 0.00265 0.00000 0.03762 0.03767 4.02665 R3 2.03018 -0.00016 0.00000 0.00017 0.00017 2.03035 R4 2.03074 0.00028 0.00000 -0.00050 -0.00050 2.03024 R5 2.62370 -0.00432 0.00000 -0.01655 -0.01647 2.60723 R6 2.02813 0.00197 0.00000 0.00972 0.00972 2.03785 R7 3.98148 0.00299 0.00000 0.01733 0.01726 3.99874 R8 2.03083 -0.00033 0.00000 -0.00160 -0.00160 2.02923 R9 2.03124 -0.00012 0.00000 -0.00120 -0.00120 2.03004 R10 2.61151 0.00034 0.00000 0.00664 0.00653 2.61805 R11 2.02832 0.00050 0.00000 0.00153 0.00153 2.02986 R12 2.02958 0.00012 0.00000 0.00019 0.00019 2.02978 R13 2.60694 0.00108 0.00000 0.00305 0.00315 2.61009 R14 2.03698 -0.00110 0.00000 -0.00165 -0.00165 2.03532 R15 2.02987 0.00055 0.00000 0.00076 0.00076 2.03063 R16 2.02896 0.00006 0.00000 0.00052 0.00052 2.02948 A1 1.82628 -0.00059 0.00000 -0.01867 -0.01861 1.80767 A2 2.10149 -0.00155 0.00000 -0.02948 -0.02923 2.07227 A3 2.05347 0.00160 0.00000 0.02929 0.02897 2.08244 A4 1.74974 0.00195 0.00000 0.03442 0.03416 1.78390 A5 1.61766 -0.00188 0.00000 -0.02344 -0.02291 1.59475 A6 1.99218 0.00028 0.00000 0.00583 0.00603 1.99821 A7 2.09832 0.00148 0.00000 0.01634 0.01633 2.11465 A8 2.07280 -0.00211 0.00000 -0.02396 -0.02417 2.04863 A9 2.05029 0.00062 0.00000 0.01320 0.01328 2.06357 A10 1.81117 0.00105 0.00000 -0.00657 -0.00633 1.80484 A11 2.09089 0.00048 0.00000 0.00842 0.00794 2.09882 A12 2.05866 -0.00046 0.00000 0.00200 0.00200 2.06066 A13 1.77839 -0.00111 0.00000 -0.03356 -0.03349 1.74490 A14 1.60592 -0.00028 0.00000 0.01991 0.01972 1.62564 A15 1.99727 0.00011 0.00000 0.00118 0.00134 1.99861 A16 1.80637 -0.00051 0.00000 0.01238 0.01232 1.81869 A17 1.58458 0.00070 0.00000 -0.00484 -0.00477 1.57981 A18 1.77479 0.00079 0.00000 0.00422 0.00410 1.77890 A19 2.08273 -0.00006 0.00000 -0.01165 -0.01170 2.07103 A20 2.08105 -0.00042 0.00000 0.00822 0.00817 2.08922 A21 1.99935 0.00002 0.00000 -0.00372 -0.00373 1.99563 A22 2.12461 0.00003 0.00000 -0.01420 -0.01416 2.11045 A23 2.05022 -0.00035 0.00000 0.01016 0.01009 2.06031 A24 2.04864 -0.00001 0.00000 0.00956 0.00950 2.05814 A25 1.79010 0.00077 0.00000 0.01466 0.01479 1.80489 A26 1.62423 -0.00119 0.00000 -0.02814 -0.02816 1.59607 A27 1.75421 0.00047 0.00000 0.00497 0.00490 1.75911 A28 2.06369 0.00095 0.00000 0.00618 0.00635 2.07004 A29 2.09768 -0.00108 0.00000 -0.00323 -0.00341 2.09427 A30 2.00068 0.00011 0.00000 0.00065 0.00064 2.00132 D1 1.07770 -0.00023 0.00000 0.00660 0.00658 1.08427 D2 -1.68437 -0.00031 0.00000 -0.01254 -0.01241 -1.69678 D3 3.02383 0.00101 0.00000 0.02144 0.02154 3.04537 D4 0.26176 0.00093 0.00000 0.00229 0.00256 0.26432 D5 -0.68582 0.00176 0.00000 0.03456 0.03475 -0.65108 D6 2.83529 0.00168 0.00000 0.01542 0.01576 2.85105 D7 0.07485 -0.00006 0.00000 0.01410 0.01398 0.08883 D8 -2.01655 -0.00085 0.00000 0.01297 0.01287 -2.00368 D9 2.24647 -0.00076 0.00000 0.01809 0.01796 2.26443 D10 -2.11326 0.00103 0.00000 0.03901 0.03907 -2.07419 D11 2.07853 0.00024 0.00000 0.03788 0.03796 2.11649 D12 0.05836 0.00033 0.00000 0.04299 0.04305 0.10141 D13 2.16061 0.00090 0.00000 0.03352 0.03374 2.19435 D14 0.06921 0.00010 0.00000 0.03240 0.03263 0.10184 D15 -1.95096 0.00019 0.00000 0.03751 0.03773 -1.91324 D16 -1.15474 0.00044 0.00000 -0.01644 -0.01637 -1.17111 D17 -3.12065 0.00084 0.00000 0.02628 0.02627 -3.09438 D18 0.58790 0.00056 0.00000 0.00397 0.00396 0.59186 D19 1.61209 -0.00006 0.00000 -0.00544 -0.00513 1.60696 D20 -0.35382 0.00034 0.00000 0.03728 0.03751 -0.31631 D21 -2.92845 0.00006 0.00000 0.01497 0.01519 -2.91326 D22 0.08917 -0.00095 0.00000 0.00068 0.00069 0.08986 D23 2.19183 -0.00089 0.00000 -0.01088 -0.01097 2.18086 D24 -2.07911 -0.00061 0.00000 -0.01537 -0.01547 -2.09458 D25 2.27199 -0.00046 0.00000 -0.00776 -0.00746 2.26453 D26 -1.90854 -0.00040 0.00000 -0.01932 -0.01912 -1.92766 D27 0.10371 -0.00012 0.00000 -0.02381 -0.02362 0.08009 D28 -1.99547 -0.00057 0.00000 -0.00624 -0.00620 -2.00166 D29 0.10719 -0.00051 0.00000 -0.01780 -0.01786 0.08934 D30 2.11944 -0.00023 0.00000 -0.02228 -0.02236 2.09708 D31 1.09696 -0.00091 0.00000 -0.01883 -0.01888 1.07808 D32 -1.67060 0.00006 0.00000 -0.03771 -0.03778 -1.70838 D33 -0.62556 -0.00142 0.00000 -0.01671 -0.01666 -0.64222 D34 2.89007 -0.00044 0.00000 -0.03559 -0.03556 2.85451 D35 3.05010 -0.00049 0.00000 -0.00093 -0.00087 3.04923 D36 0.28254 0.00049 0.00000 -0.01981 -0.01978 0.26277 D37 -1.17258 0.00136 0.00000 0.01320 0.01315 -1.15943 D38 0.58106 0.00072 0.00000 -0.00941 -0.00938 0.57168 D39 -3.09651 0.00073 0.00000 -0.00180 -0.00181 -3.09832 D40 1.59530 0.00032 0.00000 0.03219 0.03216 1.62746 D41 -2.93425 -0.00033 0.00000 0.00959 0.00962 -2.92462 D42 -0.32864 -0.00032 0.00000 0.01719 0.01720 -0.31144 Item Value Threshold Converged? Maximum Force 0.004316 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.071685 0.001800 NO RMS Displacement 0.020506 0.001200 NO Predicted change in Energy=-4.900869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149082 3.005582 1.691604 2 6 0 -0.105568 1.660582 1.896271 3 6 0 -0.014728 0.751413 0.862493 4 6 0 -1.607589 1.302322 -0.416931 5 6 0 -2.120547 2.454834 0.155739 6 6 0 -1.343084 3.588897 0.286773 7 1 0 -0.019697 3.692148 2.500617 8 1 0 -0.691340 1.392775 2.761177 9 1 0 -2.990130 2.364031 0.784716 10 1 0 -0.598556 3.791464 -0.461114 11 1 0 -1.743044 4.461242 0.768872 12 1 0 0.933802 3.295761 1.017618 13 1 0 -0.257432 -0.281516 1.027538 14 1 0 0.729210 0.919046 0.105873 15 1 0 -0.925643 1.396257 -1.241511 16 1 0 -2.199972 0.406461 -0.432194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384110 0.000000 3 C 2.407392 1.379687 0.000000 4 C 3.230001 2.781245 2.116041 0.000000 5 C 2.795249 2.778566 2.799217 1.385411 0.000000 6 C 2.130814 2.800059 3.185482 2.406987 1.381201 7 H 1.074413 2.121290 3.366214 4.092036 3.382745 8 H 2.109844 1.078384 2.115219 3.308786 3.155774 9 H 3.329967 3.170345 3.385203 2.117216 1.077047 10 H 2.410553 3.215736 3.366704 2.686248 2.117438 11 H 2.559398 3.434538 4.093735 3.376871 2.131692 12 H 1.074358 2.127471 2.719831 3.534176 3.283145 13 H 3.378055 2.132957 1.073820 2.533369 3.423280 14 H 2.684161 2.110036 1.074252 2.425047 3.237630 15 H 3.513989 3.253931 2.381684 1.074154 2.121483 16 H 4.096828 3.373588 2.563298 1.074112 2.132559 6 7 8 9 10 6 C 0.000000 7 H 2.581302 0.000000 8 H 3.372002 2.409588 0.000000 9 H 2.112109 3.678543 3.183421 0.000000 10 H 1.074565 3.019403 4.018144 3.051111 0.000000 11 H 1.073953 2.561322 3.806685 2.440034 1.808679 12 H 2.409206 1.807088 3.049990 4.039753 2.186433 13 H 4.087477 4.244584 2.448884 3.811236 4.349899 14 H 3.384558 3.739753 3.048445 4.047505 3.214844 15 H 2.705102 4.482786 4.009541 3.050293 2.540280 16 H 3.373287 4.914338 3.666934 2.436657 3.744812 11 12 13 14 15 11 H 0.000000 12 H 2.930140 0.000000 13 H 4.976716 3.770418 0.000000 14 H 4.370213 2.553803 1.806732 0.000000 15 H 3.755518 3.488454 2.900002 2.186713 0.000000 16 H 4.253539 4.502283 2.525389 3.021981 1.805161 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125121 1.162944 0.136759 2 6 0 -1.383499 -0.078148 -0.418844 3 6 0 -0.997252 -1.239687 0.217690 4 6 0 1.115932 -1.163123 0.138825 5 6 0 1.390741 0.076800 -0.414741 6 6 0 1.002628 1.239781 0.221309 7 1 0 -1.361851 2.042989 -0.432312 8 1 0 -1.573624 -0.116729 -1.479634 9 1 0 1.600592 0.124990 -1.470047 10 1 0 0.986478 1.257836 1.295600 11 1 0 1.187929 2.191634 -0.240225 12 1 0 -1.197712 1.288108 1.201329 13 1 0 -1.166310 -2.193024 -0.246700 14 1 0 -1.015488 -1.257584 1.291638 15 1 0 1.169479 -1.274254 1.205872 16 1 0 1.349933 -2.055366 -0.411504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5492055 3.7806696 2.3962550 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1817759716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.000363 0.003477 -0.018575 Ang= 2.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602342736 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000931515 -0.002430217 0.003657950 2 6 0.001851668 0.004010875 0.002765415 3 6 -0.000663337 -0.003033382 -0.000266796 4 6 0.000930502 0.000508183 -0.000085730 5 6 0.000445418 0.000672671 -0.002557194 6 6 -0.002456866 0.000108246 -0.000161719 7 1 0.000190821 0.000805063 -0.000559293 8 1 -0.000394490 -0.000133477 -0.002432114 9 1 0.001479712 -0.000347535 0.000515817 10 1 -0.000357383 0.000092364 0.000020528 11 1 -0.000106142 -0.000176644 0.000254079 12 1 -0.000881857 -0.000495657 -0.000852205 13 1 0.000367039 -0.000060924 0.001075235 14 1 -0.000537081 -0.000173883 -0.001101269 15 1 -0.000239976 0.000312191 -0.000288434 16 1 -0.000559544 0.000342125 0.000015730 ------------------------------------------------------------------- Cartesian Forces: Max 0.004010875 RMS 0.001343008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002443815 RMS 0.000697293 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 21 22 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18711 0.00283 0.01095 0.01474 0.01649 Eigenvalues --- 0.02067 0.02667 0.03049 0.03519 0.04388 Eigenvalues --- 0.04849 0.05099 0.05448 0.05630 0.05850 Eigenvalues --- 0.06306 0.07047 0.07122 0.07567 0.07825 Eigenvalues --- 0.08381 0.09525 0.10353 0.11651 0.15023 Eigenvalues --- 0.16735 0.20604 0.28050 0.30043 0.33255 Eigenvalues --- 0.34920 0.35101 0.35254 0.35529 0.35739 Eigenvalues --- 0.35900 0.35938 0.36072 0.39767 0.40302 Eigenvalues --- 0.43485 0.475161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59021 -0.54407 -0.24221 -0.23253 0.21412 R1 D35 D42 A25 D36 1 0.19957 -0.12098 -0.10954 0.10737 -0.09430 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05251 0.19957 -0.00174 -0.18711 2 R2 -0.58502 -0.54407 -0.00153 0.00283 3 R3 0.00447 -0.00318 0.00040 0.01095 4 R4 0.00334 -0.00158 0.00023 0.01474 5 R5 -0.05193 -0.23253 0.00017 0.01649 6 R6 -0.00005 -0.00201 0.00010 0.02067 7 R7 0.58231 0.59021 0.00052 0.02667 8 R8 -0.00462 0.00145 0.00048 0.03049 9 R9 -0.00348 0.00527 -0.00029 0.03519 10 R10 -0.05311 -0.24221 -0.00001 0.04388 11 R11 -0.00349 0.00217 -0.00022 0.04849 12 R12 -0.00461 0.00098 -0.00010 0.05099 13 R13 0.05200 0.21412 0.00004 0.05448 14 R14 -0.00006 0.00122 0.00008 0.05630 15 R15 0.00334 -0.00386 0.00032 0.05850 16 R16 0.00447 -0.00348 -0.00104 0.06306 17 A1 0.11029 0.08174 -0.00074 0.07047 18 A2 -0.04478 -0.01781 0.00002 0.07122 19 A3 -0.01672 -0.05223 -0.00070 0.07567 20 A4 0.04243 -0.00088 0.00119 0.07825 21 A5 -0.00040 0.05457 0.00099 0.08381 22 A6 -0.02140 -0.00346 -0.00131 0.09525 23 A7 -0.00509 0.00621 -0.00023 0.10353 24 A8 -0.00567 -0.01381 -0.00131 0.11651 25 A9 0.01051 0.00378 0.00014 0.15023 26 A10 -0.10965 -0.08203 0.00008 0.16735 27 A11 0.04490 0.04258 0.00010 0.20604 28 A12 0.01523 0.00966 0.00164 0.28050 29 A13 -0.04206 0.00152 0.00205 0.30043 30 A14 -0.00048 -0.00803 -0.00076 0.33255 31 A15 0.02136 -0.00578 0.00010 0.34920 32 A16 -0.10901 -0.09186 0.00040 0.35101 33 A17 -0.00141 -0.04024 -0.00005 0.35254 34 A18 -0.04126 -0.00763 0.00017 0.35529 35 A19 0.01560 0.05108 0.00003 0.35739 36 A20 0.04559 0.02941 0.00017 0.35900 37 A21 0.02076 -0.00587 -0.00047 0.35938 38 A22 0.00476 0.00572 0.00027 0.36072 39 A23 0.00546 -0.01988 0.00256 0.39767 40 A24 -0.01043 0.00540 -0.00225 0.40302 41 A25 0.11103 0.10737 0.00145 0.43485 42 A26 -0.00144 0.03003 -0.00258 0.47516 43 A27 0.04209 -0.01532 0.000001000.00000 44 A28 -0.01261 -0.03478 0.000001000.00000 45 A29 -0.04583 -0.03294 0.000001000.00000 46 A30 -0.02035 0.00486 0.000001000.00000 47 D1 0.05612 0.03479 0.000001000.00000 48 D2 0.05470 0.04594 0.000001000.00000 49 D3 0.16327 0.08161 0.000001000.00000 50 D4 0.16186 0.09276 0.000001000.00000 51 D5 -0.00496 -0.06261 0.000001000.00000 52 D6 -0.00637 -0.05146 0.000001000.00000 53 D7 0.00389 0.00272 0.000001000.00000 54 D8 -0.00102 0.01239 0.000001000.00000 55 D9 0.01516 0.00253 0.000001000.00000 56 D10 -0.01149 -0.01168 0.000001000.00000 57 D11 -0.01640 -0.00201 0.000001000.00000 58 D12 -0.00022 -0.01187 0.000001000.00000 59 D13 0.00518 -0.02170 0.000001000.00000 60 D14 0.00027 -0.01202 0.000001000.00000 61 D15 0.01645 -0.02188 0.000001000.00000 62 D16 0.05646 0.05462 0.000001000.00000 63 D17 0.16571 0.09095 0.000001000.00000 64 D18 -0.00348 0.00008 0.000001000.00000 65 D19 0.05462 0.03987 0.000001000.00000 66 D20 0.16388 0.07620 0.000001000.00000 67 D21 -0.00532 -0.01466 0.000001000.00000 68 D22 -0.00435 -0.01163 0.000001000.00000 69 D23 -0.00544 0.01544 0.000001000.00000 70 D24 0.01108 -0.00097 0.000001000.00000 71 D25 -0.01392 0.00462 0.000001000.00000 72 D26 -0.01501 0.03168 0.000001000.00000 73 D27 0.00151 0.01528 0.000001000.00000 74 D28 0.00178 -0.00287 0.000001000.00000 75 D29 0.00069 0.02419 0.000001000.00000 76 D30 0.01721 0.00779 0.000001000.00000 77 D31 -0.05830 -0.05980 0.000001000.00000 78 D32 -0.05552 -0.03312 0.000001000.00000 79 D33 0.00251 0.02505 0.000001000.00000 80 D34 0.00530 0.05173 0.000001000.00000 81 D35 -0.16602 -0.12098 0.000001000.00000 82 D36 -0.16324 -0.09430 0.000001000.00000 83 D37 -0.05339 -0.03652 0.000001000.00000 84 D38 0.00636 0.05108 0.000001000.00000 85 D39 -0.16297 -0.07791 0.000001000.00000 86 D40 -0.05304 -0.06815 0.000001000.00000 87 D41 0.00671 0.01945 0.000001000.00000 88 D42 -0.16263 -0.10954 0.000001000.00000 RFO step: Lambda0=1.613030050D-05 Lambda=-8.43671331D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05214225 RMS(Int)= 0.00115057 Iteration 2 RMS(Cart)= 0.00147188 RMS(Int)= 0.00034229 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00034229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61559 -0.00170 0.00000 -0.00875 -0.00875 2.60684 R2 4.02665 0.00171 0.00000 0.01890 0.01888 4.04553 R3 2.03035 0.00006 0.00000 -0.00110 -0.00110 2.02924 R4 2.03024 -0.00024 0.00000 -0.00132 -0.00132 2.02892 R5 2.60723 0.00244 0.00000 0.00546 0.00543 2.61266 R6 2.03785 -0.00170 0.00000 -0.00622 -0.00622 2.03163 R7 3.99874 0.00075 0.00000 0.05071 0.05073 4.04947 R8 2.02923 0.00014 0.00000 0.00074 0.00074 2.02996 R9 2.03004 0.00038 0.00000 0.00028 0.00028 2.03032 R10 2.61805 -0.00045 0.00000 -0.00741 -0.00737 2.61067 R11 2.02986 0.00010 0.00000 0.00028 0.00028 2.03013 R12 2.02978 0.00002 0.00000 -0.00055 -0.00055 2.02923 R13 2.61009 -0.00149 0.00000 -0.00234 -0.00236 2.60773 R14 2.03532 -0.00086 0.00000 -0.00141 -0.00141 2.03392 R15 2.03063 -0.00024 0.00000 -0.00101 -0.00101 2.02962 R16 2.02948 0.00001 0.00000 -0.00051 -0.00051 2.02896 A1 1.80767 -0.00019 0.00000 -0.00683 -0.00779 1.79988 A2 2.07227 0.00048 0.00000 0.01597 0.01579 2.08806 A3 2.08244 -0.00001 0.00000 -0.00449 -0.00445 2.07799 A4 1.78390 -0.00021 0.00000 -0.02776 -0.02701 1.75690 A5 1.59475 -0.00058 0.00000 0.00275 0.00284 1.59759 A6 1.99821 0.00002 0.00000 0.00502 0.00481 2.00302 A7 2.11465 0.00156 0.00000 0.01591 0.01548 2.13013 A8 2.04863 0.00009 0.00000 0.00681 0.00705 2.05568 A9 2.06357 -0.00180 0.00000 -0.02180 -0.02170 2.04187 A10 1.80484 -0.00052 0.00000 -0.00841 -0.00964 1.79520 A11 2.09882 -0.00048 0.00000 -0.02090 -0.02068 2.07814 A12 2.06066 0.00056 0.00000 0.02282 0.02277 2.08343 A13 1.74490 0.00115 0.00000 0.02292 0.02347 1.76837 A14 1.62564 -0.00083 0.00000 -0.02579 -0.02519 1.60045 A15 1.99861 0.00004 0.00000 0.00460 0.00466 2.00326 A16 1.81869 -0.00010 0.00000 -0.01057 -0.01181 1.80688 A17 1.57981 0.00047 0.00000 0.01286 0.01323 1.59304 A18 1.77890 0.00026 0.00000 -0.01315 -0.01265 1.76625 A19 2.07103 0.00026 0.00000 -0.00204 -0.00196 2.06907 A20 2.08922 -0.00070 0.00000 0.00316 0.00324 2.09246 A21 1.99563 0.00016 0.00000 0.00529 0.00524 2.00087 A22 2.11045 0.00182 0.00000 0.00753 0.00673 2.11718 A23 2.06031 -0.00100 0.00000 -0.00433 -0.00410 2.05621 A24 2.05814 -0.00094 0.00000 0.00224 0.00256 2.06070 A25 1.80489 -0.00033 0.00000 0.00064 -0.00038 1.80451 A26 1.59607 0.00044 0.00000 -0.00976 -0.00964 1.58643 A27 1.75911 -0.00012 0.00000 0.00638 0.00694 1.76605 A28 2.07004 -0.00042 0.00000 -0.00458 -0.00461 2.06543 A29 2.09427 0.00040 0.00000 0.00506 0.00527 2.09954 A30 2.00132 0.00003 0.00000 0.00038 0.00034 2.00166 D1 1.08427 -0.00053 0.00000 0.05070 0.05020 1.13448 D2 -1.69678 0.00031 0.00000 0.05242 0.05218 -1.64460 D3 3.04537 -0.00069 0.00000 0.01933 0.01881 3.06418 D4 0.26432 0.00015 0.00000 0.02105 0.02079 0.28510 D5 -0.65108 0.00028 0.00000 0.05309 0.05301 -0.59806 D6 2.85105 0.00111 0.00000 0.05481 0.05499 2.90604 D7 0.08883 -0.00037 0.00000 -0.07821 -0.07826 0.01057 D8 -2.00368 0.00000 0.00000 -0.07072 -0.07066 -2.07433 D9 2.26443 -0.00011 0.00000 -0.06970 -0.06964 2.19480 D10 -2.07419 -0.00073 0.00000 -0.08097 -0.08114 -2.15533 D11 2.11649 -0.00036 0.00000 -0.07348 -0.07353 2.04295 D12 0.10141 -0.00047 0.00000 -0.07245 -0.07251 0.02890 D13 2.19435 -0.00058 0.00000 -0.08325 -0.08339 2.11096 D14 0.10184 -0.00021 0.00000 -0.07576 -0.07579 0.02605 D15 -1.91324 -0.00032 0.00000 -0.07473 -0.07477 -1.98800 D16 -1.17111 0.00080 0.00000 0.03316 0.03351 -1.13759 D17 -3.09438 -0.00004 0.00000 0.02029 0.02068 -3.07370 D18 0.59186 -0.00029 0.00000 0.00555 0.00544 0.59730 D19 1.60696 0.00034 0.00000 0.03721 0.03723 1.64419 D20 -0.31631 -0.00049 0.00000 0.02435 0.02439 -0.29192 D21 -2.91326 -0.00075 0.00000 0.00960 0.00916 -2.90410 D22 0.08986 -0.00046 0.00000 -0.09096 -0.09075 -0.00089 D23 2.18086 -0.00006 0.00000 -0.09091 -0.09079 2.09006 D24 -2.09458 0.00025 0.00000 -0.08385 -0.08376 -2.17834 D25 2.26453 -0.00071 0.00000 -0.10762 -0.10754 2.15699 D26 -1.92766 -0.00031 0.00000 -0.10757 -0.10758 -2.03524 D27 0.08009 0.00000 0.00000 -0.10051 -0.10054 -0.02046 D28 -2.00166 -0.00068 0.00000 -0.10528 -0.10530 -2.10697 D29 0.08934 -0.00029 0.00000 -0.10523 -0.10535 -0.01601 D30 2.09708 0.00002 0.00000 -0.09817 -0.09831 1.99877 D31 1.07808 0.00007 0.00000 0.05611 0.05587 1.13395 D32 -1.70838 0.00062 0.00000 0.03860 0.03864 -1.66974 D33 -0.64222 -0.00051 0.00000 0.04777 0.04779 -0.59443 D34 2.85451 0.00003 0.00000 0.03025 0.03056 2.88506 D35 3.04923 -0.00003 0.00000 0.03347 0.03310 3.08233 D36 0.26277 0.00051 0.00000 0.01595 0.01587 0.27863 D37 -1.15943 0.00010 0.00000 0.02071 0.02118 -1.13825 D38 0.57168 0.00028 0.00000 0.00801 0.00806 0.57974 D39 -3.09832 0.00029 0.00000 0.00986 0.01020 -3.08812 D40 1.62746 -0.00046 0.00000 0.03691 0.03715 1.66461 D41 -2.92462 -0.00028 0.00000 0.02420 0.02403 -2.90059 D42 -0.31144 -0.00027 0.00000 0.02606 0.02617 -0.28527 Item Value Threshold Converged? Maximum Force 0.002444 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.173772 0.001800 NO RMS Displacement 0.052255 0.001200 NO Predicted change in Energy=-4.913793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176115 3.005280 1.667110 2 6 0 -0.100492 1.673601 1.897514 3 6 0 -0.024776 0.724482 0.895061 4 6 0 -1.583473 1.323818 -0.447783 5 6 0 -2.117748 2.445054 0.157151 6 6 0 -1.374855 3.597161 0.315365 7 1 0 0.036290 3.720805 2.455515 8 1 0 -0.694242 1.426917 2.759157 9 1 0 -2.988430 2.314850 0.776333 10 1 0 -0.648672 3.842889 -0.436841 11 1 0 -1.789569 4.442440 0.831411 12 1 0 0.935993 3.264319 0.954212 13 1 0 -0.311122 -0.287856 1.112098 14 1 0 0.719848 0.827090 0.127374 15 1 0 -0.877014 1.458428 -1.245854 16 1 0 -2.163089 0.422022 -0.510285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379481 0.000000 3 C 2.416290 1.382560 0.000000 4 C 3.224320 2.796784 2.142889 0.000000 5 C 2.802790 2.773685 2.808097 1.381508 0.000000 6 C 2.140804 2.797728 3.226615 2.407074 1.379953 7 H 1.073829 2.126293 3.378861 4.098575 3.398514 8 H 2.107443 1.075091 2.101536 3.329538 3.135826 9 H 3.359244 3.163611 3.365503 2.110571 1.076302 10 H 2.410077 3.233501 3.447850 2.686948 2.113043 11 H 2.574439 3.414093 4.116037 3.377073 2.133513 12 H 1.073657 2.120025 2.716127 3.475463 3.260649 13 H 3.374934 2.123336 1.074209 2.578682 3.412421 14 H 2.722305 2.126719 1.074401 2.425455 3.266595 15 H 3.462252 3.245004 2.418368 1.074300 2.116902 16 H 4.109275 3.408556 2.576599 1.073823 2.130771 6 7 8 9 10 6 C 0.000000 7 H 2.566487 0.000000 8 H 3.338459 2.426479 0.000000 9 H 2.111974 3.734340 3.159638 0.000000 10 H 1.074029 2.974861 4.006669 3.046500 0.000000 11 H 1.073680 2.547986 3.742904 2.442732 1.808196 12 H 2.420521 1.808799 3.048203 4.041562 2.186534 13 H 4.106052 4.242031 2.408325 3.748972 4.424500 14 H 3.477990 3.776384 3.047249 4.047951 3.359498 15 H 2.694332 4.433126 4.009303 3.046436 2.528299 16 H 3.374095 4.951283 3.722442 2.432976 3.741815 11 12 13 14 15 11 H 0.000000 12 H 2.971824 0.000000 13 H 4.963899 3.768045 0.000000 14 H 4.456860 2.582724 1.809885 0.000000 15 H 3.748615 3.374689 2.988257 2.198707 0.000000 16 H 4.254812 4.452831 2.562389 2.980271 1.808089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059414 1.218334 0.174162 2 6 0 -1.384663 0.014013 -0.414728 3 6 0 -1.085571 -1.197807 0.179836 4 6 0 1.057256 -1.213935 0.177874 5 6 0 1.388903 -0.011615 -0.416266 6 6 0 1.081224 1.193015 0.182459 7 1 0 -1.245231 2.134850 -0.353645 8 1 0 -1.562756 0.006546 -1.474939 9 1 0 1.596816 -0.013797 -1.472293 10 1 0 1.094502 1.247374 1.255029 11 1 0 1.302422 2.117794 -0.316184 12 1 0 -1.091345 1.301104 1.244147 13 1 0 -1.303763 -2.106775 -0.349405 14 1 0 -1.117077 -1.281484 1.250510 15 1 0 1.081630 -1.280887 1.249809 16 1 0 1.258397 -2.136757 -0.333044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5377710 3.7582887 2.3812575 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8670822705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 -0.000524 -0.000257 0.028563 Ang= -3.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602682731 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000687511 0.000662480 0.000753115 2 6 0.002585110 -0.002141699 -0.000598104 3 6 -0.001234194 0.000600143 0.000866197 4 6 0.000686961 -0.000528705 0.000167894 5 6 -0.002371332 0.000586721 -0.002349221 6 6 0.000738224 0.000038474 -0.000638584 7 1 0.000524650 -0.000099216 0.000265220 8 1 -0.001005786 0.000775103 0.000661468 9 1 0.001036930 -0.000171094 0.001126864 10 1 0.000124588 0.000613917 -0.000008932 11 1 -0.000531269 -0.000412811 0.000277388 12 1 0.000097217 -0.000003851 -0.000361191 13 1 0.000163794 -0.000110037 -0.000758393 14 1 -0.000175544 0.000443599 0.000263598 15 1 0.000289420 -0.000351406 0.000175288 16 1 -0.000241258 0.000098381 0.000157392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585110 RMS 0.000866549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006701 RMS 0.000359546 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18485 0.00247 0.01436 0.01442 0.01620 Eigenvalues --- 0.01973 0.02660 0.02984 0.03193 0.04496 Eigenvalues --- 0.04882 0.04965 0.05467 0.05623 0.05859 Eigenvalues --- 0.06288 0.06889 0.07065 0.07511 0.07739 Eigenvalues --- 0.08465 0.09420 0.10143 0.11705 0.14838 Eigenvalues --- 0.16451 0.19068 0.26701 0.28117 0.33209 Eigenvalues --- 0.34921 0.35096 0.35255 0.35525 0.35737 Eigenvalues --- 0.35900 0.35938 0.36065 0.37551 0.39944 Eigenvalues --- 0.43529 0.461341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57996 -0.55310 -0.24412 -0.23093 0.21431 R1 D35 A25 D36 D17 1 0.20047 -0.12103 0.10831 -0.10032 0.09548 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05259 0.20047 -0.00023 -0.18485 2 R2 -0.58371 -0.55310 -0.00019 0.00247 3 R3 0.00454 -0.00275 0.00125 0.01436 4 R4 0.00341 -0.00136 0.00007 0.01442 5 R5 -0.05235 -0.23093 0.00054 0.01620 6 R6 0.00000 -0.00361 -0.00057 0.01973 7 R7 0.58383 0.57996 0.00003 0.02660 8 R8 -0.00454 0.00178 -0.00015 0.02984 9 R9 -0.00341 0.00569 0.00040 0.03193 10 R10 -0.05241 -0.24412 0.00027 0.04496 11 R11 -0.00341 0.00255 0.00015 0.04882 12 R12 -0.00454 0.00104 -0.00024 0.04965 13 R13 0.05218 0.21431 -0.00041 0.05467 14 R14 0.00000 -0.00100 -0.00038 0.05623 15 R15 0.00341 -0.00379 -0.00016 0.05859 16 R16 0.00454 -0.00321 0.00064 0.06288 17 A1 0.11060 0.08767 -0.00027 0.06889 18 A2 -0.04336 -0.01737 0.00046 0.07065 19 A3 -0.01423 -0.04691 0.00022 0.07511 20 A4 0.04217 -0.00509 -0.00069 0.07739 21 A5 -0.00095 0.05370 0.00010 0.08465 22 A6 -0.02010 -0.00504 0.00082 0.09420 23 A7 -0.00028 0.01051 0.00020 0.10143 24 A8 -0.00779 -0.01749 0.00107 0.11705 25 A9 0.00810 0.00349 0.00086 0.14838 26 A10 -0.11011 -0.07703 0.00067 0.16451 27 A11 0.04411 0.04070 0.00130 0.19068 28 A12 0.01432 0.00170 0.00055 0.26701 29 A13 -0.04322 0.00043 -0.00081 0.28117 30 A14 0.00115 0.00653 -0.00083 0.33209 31 A15 0.02059 -0.00660 -0.00015 0.34921 32 A16 -0.11018 -0.09293 -0.00028 0.35096 33 A17 -0.00006 -0.04018 0.00003 0.35255 34 A18 -0.04162 -0.00280 -0.00014 0.35525 35 A19 0.01449 0.04770 -0.00007 0.35737 36 A20 0.04485 0.03107 -0.00020 0.35900 37 A21 0.02058 -0.00831 0.00037 0.35938 38 A22 0.00033 0.00535 -0.00012 0.36065 39 A23 0.00800 -0.01638 0.00019 0.37551 40 A24 -0.00832 0.00459 0.00034 0.39944 41 A25 0.10986 0.10831 -0.00042 0.43529 42 A26 0.00034 0.03832 0.00038 0.46134 43 A27 0.04126 -0.01793 0.000001000.00000 44 A28 -0.01339 -0.03355 0.000001000.00000 45 A29 -0.04487 -0.03648 0.000001000.00000 46 A30 -0.02017 0.00448 0.000001000.00000 47 D1 0.05588 0.02503 0.000001000.00000 48 D2 0.05422 0.03556 0.000001000.00000 49 D3 0.16500 0.07163 0.000001000.00000 50 D4 0.16334 0.08216 0.000001000.00000 51 D5 -0.00481 -0.07623 0.000001000.00000 52 D6 -0.00647 -0.06569 0.000001000.00000 53 D7 -0.00040 -0.00185 0.000001000.00000 54 D8 -0.00332 0.00569 0.000001000.00000 55 D9 0.01270 -0.00559 0.000001000.00000 56 D10 -0.01270 -0.01450 0.000001000.00000 57 D11 -0.01562 -0.00696 0.000001000.00000 58 D12 0.00040 -0.01823 0.000001000.00000 59 D13 0.00306 -0.02061 0.000001000.00000 60 D14 0.00014 -0.01307 0.000001000.00000 61 D15 0.01615 -0.02435 0.000001000.00000 62 D16 0.05595 0.06204 0.000001000.00000 63 D17 0.16418 0.09548 0.000001000.00000 64 D18 -0.00501 0.02352 0.000001000.00000 65 D19 0.05450 0.04746 0.000001000.00000 66 D20 0.16273 0.08090 0.000001000.00000 67 D21 -0.00646 0.00894 0.000001000.00000 68 D22 -0.00060 -0.00756 0.000001000.00000 69 D23 -0.00353 0.01528 0.000001000.00000 70 D24 0.01263 -0.00282 0.000001000.00000 71 D25 -0.01296 0.00709 0.000001000.00000 72 D26 -0.01589 0.02992 0.000001000.00000 73 D27 0.00027 0.01183 0.000001000.00000 74 D28 0.00289 0.00191 0.000001000.00000 75 D29 -0.00004 0.02474 0.000001000.00000 76 D30 0.01612 0.00665 0.000001000.00000 77 D31 -0.05576 -0.06631 0.000001000.00000 78 D32 -0.05420 -0.04561 0.000001000.00000 79 D33 0.00443 0.02032 0.000001000.00000 80 D34 0.00599 0.04102 0.000001000.00000 81 D35 -0.16467 -0.12103 0.000001000.00000 82 D36 -0.16311 -0.10032 0.000001000.00000 83 D37 -0.05546 -0.03191 0.000001000.00000 84 D38 0.00443 0.06545 0.000001000.00000 85 D39 -0.16490 -0.06992 0.000001000.00000 86 D40 -0.05398 -0.05658 0.000001000.00000 87 D41 0.00591 0.04078 0.000001000.00000 88 D42 -0.16341 -0.09459 0.000001000.00000 RFO step: Lambda0=2.940582092D-07 Lambda=-2.30285675D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01339950 RMS(Int)= 0.00012423 Iteration 2 RMS(Cart)= 0.00012615 RMS(Int)= 0.00003831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60684 0.00059 0.00000 0.00532 0.00534 2.61218 R2 4.04553 0.00101 0.00000 0.00018 0.00016 4.04569 R3 2.02924 0.00006 0.00000 0.00010 0.00010 2.02934 R4 2.02892 0.00031 0.00000 0.00141 0.00141 2.03033 R5 2.61266 -0.00068 0.00000 -0.00326 -0.00325 2.60941 R6 2.03163 0.00091 0.00000 0.00336 0.00336 2.03499 R7 4.04947 -0.00016 0.00000 -0.01155 -0.01153 4.03794 R8 2.02996 -0.00009 0.00000 -0.00076 -0.00076 2.02920 R9 2.03032 -0.00027 0.00000 -0.00050 -0.00050 2.02983 R10 2.61067 0.00033 0.00000 -0.00104 -0.00104 2.60964 R11 2.03013 0.00002 0.00000 -0.00026 -0.00026 2.02987 R12 2.02923 0.00004 0.00000 -0.00006 -0.00006 2.02918 R13 2.60773 0.00062 0.00000 0.00487 0.00485 2.61258 R14 2.03392 -0.00017 0.00000 0.00056 0.00056 2.03448 R15 2.02962 0.00023 0.00000 0.00035 0.00035 2.02997 R16 2.02896 0.00001 0.00000 0.00029 0.00029 2.02925 A1 1.79988 -0.00010 0.00000 0.00085 0.00087 1.80075 A2 2.08806 -0.00030 0.00000 -0.00074 -0.00078 2.08728 A3 2.07799 0.00019 0.00000 -0.00530 -0.00533 2.07266 A4 1.75690 0.00063 0.00000 0.01083 0.01084 1.76774 A5 1.59759 -0.00031 0.00000 0.00050 0.00047 1.59806 A6 2.00302 0.00001 0.00000 -0.00011 -0.00015 2.00288 A7 2.13013 0.00007 0.00000 -0.00699 -0.00706 2.12307 A8 2.05568 -0.00094 0.00000 -0.00966 -0.00965 2.04603 A9 2.04187 0.00072 0.00000 0.01163 0.01155 2.05342 A10 1.79520 0.00071 0.00000 0.00944 0.00942 1.80462 A11 2.07814 0.00035 0.00000 0.01168 0.01170 2.08984 A12 2.08343 -0.00034 0.00000 -0.00798 -0.00796 2.07547 A13 1.76837 -0.00050 0.00000 -0.00453 -0.00465 1.76373 A14 1.60045 -0.00029 0.00000 -0.00699 -0.00694 1.59351 A15 2.00326 -0.00001 0.00000 -0.00368 -0.00371 1.99956 A16 1.80688 -0.00007 0.00000 -0.00480 -0.00481 1.80207 A17 1.59304 -0.00012 0.00000 -0.00424 -0.00422 1.58882 A18 1.76625 -0.00001 0.00000 -0.00223 -0.00223 1.76402 A19 2.06907 0.00014 0.00000 0.00427 0.00426 2.07334 A20 2.09246 -0.00005 0.00000 0.00136 0.00132 2.09378 A21 2.00087 0.00002 0.00000 0.00022 0.00019 2.00106 A22 2.11718 -0.00002 0.00000 -0.00107 -0.00115 2.11603 A23 2.05621 0.00012 0.00000 -0.00043 -0.00057 2.05564 A24 2.06070 -0.00032 0.00000 -0.00632 -0.00642 2.05428 A25 1.80451 0.00014 0.00000 -0.00203 -0.00208 1.80243 A26 1.58643 -0.00003 0.00000 0.00877 0.00875 1.59518 A27 1.76605 0.00006 0.00000 0.00361 0.00362 1.76967 A28 2.06543 0.00032 0.00000 0.00454 0.00454 2.06997 A29 2.09954 -0.00044 0.00000 -0.01057 -0.01058 2.08897 A30 2.00166 0.00005 0.00000 0.00166 0.00162 2.00328 D1 1.13448 -0.00055 0.00000 0.00058 0.00059 1.13507 D2 -1.64460 -0.00021 0.00000 0.01402 0.01392 -1.63068 D3 3.06418 0.00003 0.00000 0.01426 0.01430 3.07848 D4 0.28510 0.00036 0.00000 0.02769 0.02763 0.31273 D5 -0.59806 -0.00018 0.00000 0.00121 0.00126 -0.59681 D6 2.90604 0.00015 0.00000 0.01465 0.01459 2.92063 D7 0.01057 0.00001 0.00000 -0.01382 -0.01379 -0.00322 D8 -2.07433 -0.00034 0.00000 -0.02071 -0.02067 -2.09501 D9 2.19480 -0.00039 0.00000 -0.02480 -0.02479 2.17001 D10 -2.15533 0.00011 0.00000 -0.01776 -0.01776 -2.17309 D11 2.04295 -0.00024 0.00000 -0.02465 -0.02464 2.01831 D12 0.02890 -0.00029 0.00000 -0.02874 -0.02876 0.00014 D13 2.11096 0.00010 0.00000 -0.01905 -0.01905 2.09191 D14 0.02605 -0.00025 0.00000 -0.02594 -0.02593 0.00012 D15 -1.98800 -0.00030 0.00000 -0.03003 -0.03005 -2.01805 D16 -1.13759 0.00036 0.00000 0.00924 0.00927 -1.12832 D17 -3.07370 0.00033 0.00000 0.00304 0.00303 -3.07067 D18 0.59730 0.00034 0.00000 0.00407 0.00409 0.60139 D19 1.64419 -0.00029 0.00000 -0.00823 -0.00828 1.63591 D20 -0.29192 -0.00032 0.00000 -0.01443 -0.01452 -0.30644 D21 -2.90410 -0.00031 0.00000 -0.01340 -0.01346 -2.91757 D22 -0.00089 -0.00016 0.00000 -0.01292 -0.01296 -0.01385 D23 2.09006 -0.00006 0.00000 -0.01049 -0.01050 2.07957 D24 -2.17834 -0.00006 0.00000 -0.01150 -0.01152 -2.18985 D25 2.15699 0.00030 0.00000 0.00177 0.00172 2.15871 D26 -2.03524 0.00040 0.00000 0.00420 0.00418 -2.03106 D27 -0.02046 0.00039 0.00000 0.00318 0.00316 -0.01730 D28 -2.10697 0.00015 0.00000 -0.00426 -0.00426 -2.11123 D29 -0.01601 0.00025 0.00000 -0.00182 -0.00180 -0.01782 D30 1.99877 0.00025 0.00000 -0.00284 -0.00283 1.99595 D31 1.13395 -0.00022 0.00000 0.01161 0.01160 1.14555 D32 -1.66974 0.00057 0.00000 0.03886 0.03889 -1.63085 D33 -0.59443 -0.00008 0.00000 0.01805 0.01805 -0.57638 D34 2.88506 0.00071 0.00000 0.04531 0.04534 2.93040 D35 3.08233 -0.00031 0.00000 0.00605 0.00602 3.08835 D36 0.27863 0.00049 0.00000 0.03330 0.03331 0.31194 D37 -1.13825 0.00033 0.00000 0.00125 0.00127 -1.13698 D38 0.57974 0.00049 0.00000 0.01188 0.01187 0.59160 D39 -3.08812 0.00037 0.00000 0.00335 0.00334 -3.08478 D40 1.66461 -0.00038 0.00000 -0.02497 -0.02491 1.63969 D41 -2.90059 -0.00022 0.00000 -0.01434 -0.01431 -2.91491 D42 -0.28527 -0.00034 0.00000 -0.02287 -0.02284 -0.30811 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.042102 0.001800 NO RMS Displacement 0.013403 0.001200 NO Predicted change in Energy=-1.169494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178207 3.004230 1.661961 2 6 0 -0.104647 1.672694 1.902321 3 6 0 -0.036518 0.725260 0.900101 4 6 0 -1.577012 1.325063 -0.453775 5 6 0 -2.116406 2.441169 0.154840 6 6 0 -1.376790 3.598100 0.315593 7 1 0 0.058570 3.722630 2.451147 8 1 0 -0.707303 1.444971 2.765219 9 1 0 -2.970530 2.300206 0.794891 10 1 0 -0.659093 3.858770 -0.439987 11 1 0 -1.802935 4.433392 0.838860 12 1 0 0.936279 3.249656 0.941243 13 1 0 -0.325573 -0.288437 1.104849 14 1 0 0.710447 0.830868 0.135467 15 1 0 -0.858993 1.461203 -1.241011 16 1 0 -2.152940 0.421524 -0.524178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382305 0.000000 3 C 2.412518 1.380840 0.000000 4 C 3.221294 2.799981 2.136788 0.000000 5 C 2.802446 2.773341 2.797444 1.380961 0.000000 6 C 2.140889 2.800578 3.223537 2.408052 1.382520 7 H 1.073883 2.128400 3.376242 4.106339 3.412578 8 H 2.105373 1.076868 2.108697 3.336569 3.129227 9 H 3.340959 3.135834 3.331659 2.109968 1.076598 10 H 2.418573 3.251576 3.464437 2.694891 2.118295 11 H 2.577774 3.411243 4.107824 3.373967 2.129577 12 H 1.074403 2.119907 2.705661 3.459301 3.254376 13 H 3.377252 2.128569 1.073805 2.568811 3.400052 14 H 2.708684 2.120099 1.074139 2.413276 3.253389 15 H 3.447313 3.239491 2.408826 1.074163 2.118920 16 H 4.108994 3.413038 2.569060 1.073794 2.131049 6 7 8 9 10 6 C 0.000000 7 H 2.576112 0.000000 8 H 3.329390 2.423413 0.000000 9 H 2.110512 3.733888 3.120227 0.000000 10 H 1.074216 2.981984 4.012741 3.049063 0.000000 11 H 1.073834 2.563171 3.720473 2.432220 1.809424 12 H 2.421392 1.809388 3.047152 4.023186 2.196367 13 H 4.102823 4.248381 2.430484 3.713886 4.438140 14 H 3.470818 3.761596 3.050038 4.017883 3.372681 15 H 2.693967 4.425833 4.009134 3.050805 2.535730 16 H 3.376131 4.963934 3.735967 2.436770 3.748777 11 12 13 14 15 11 H 0.000000 12 H 2.985800 0.000000 13 H 4.954697 3.759939 0.000000 14 H 4.448598 2.559455 1.807175 0.000000 15 H 3.748439 3.344218 2.974700 2.180632 0.000000 16 H 4.251525 4.437236 2.548931 2.966762 1.808061 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070351 1.205718 0.182620 2 6 0 -1.387396 0.000425 -0.415308 3 6 0 -1.067883 -1.206783 0.173996 4 6 0 1.068878 -1.202691 0.183961 5 6 0 1.385941 -0.001689 -0.419462 6 6 0 1.070529 1.205348 0.176304 7 1 0 -1.281838 2.124550 -0.331429 8 1 0 -1.558633 0.007792 -1.478448 9 1 0 1.561566 -0.004769 -1.481634 10 1 0 1.099895 1.273058 1.247982 11 1 0 1.281323 2.123780 -0.338640 12 1 0 -1.096462 1.273573 1.254559 13 1 0 -1.269586 -2.123785 -0.347042 14 1 0 -1.097122 -1.285863 1.244821 15 1 0 1.083355 -1.262603 1.256354 16 1 0 1.279190 -2.127700 -0.319190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5386952 3.7644125 2.3859207 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9403198994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000218 -0.001196 -0.005029 Ang= 0.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602753471 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071551 -0.000876571 -0.000035275 2 6 0.000339246 0.001157721 0.000596873 3 6 0.000169981 -0.000714662 0.000146091 4 6 -0.000080375 -0.000478854 0.000450467 5 6 0.000422668 0.001267137 -0.001535043 6 6 -0.000652837 -0.000923631 0.000421028 7 1 -0.000196614 0.000185504 -0.000174001 8 1 0.000351272 -0.000466090 -0.000341225 9 1 0.000221306 -0.000023119 -0.000373267 10 1 -0.000024739 0.000315593 0.000094311 11 1 0.000263369 -0.000009927 0.000344535 12 1 -0.000066793 0.000200001 0.000093547 13 1 -0.000082785 -0.000050373 0.000267010 14 1 0.000219223 0.000143330 0.000157027 15 1 -0.000650323 0.000271440 -0.000506558 16 1 -0.000161047 0.000002500 0.000394480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535043 RMS 0.000487162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004322 RMS 0.000271458 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18468 0.00157 0.01322 0.01596 0.01615 Eigenvalues --- 0.02247 0.02711 0.02988 0.03439 0.04520 Eigenvalues --- 0.04896 0.04961 0.05490 0.05621 0.05857 Eigenvalues --- 0.06379 0.06873 0.07115 0.07521 0.07740 Eigenvalues --- 0.08411 0.09511 0.10138 0.11795 0.14825 Eigenvalues --- 0.16342 0.18688 0.26253 0.28150 0.33216 Eigenvalues --- 0.34921 0.35097 0.35255 0.35526 0.35738 Eigenvalues --- 0.35902 0.35940 0.36067 0.37296 0.39959 Eigenvalues --- 0.43527 0.460801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57494 -0.55544 -0.24381 -0.23123 0.21494 R1 D35 A25 D36 D17 1 0.20102 -0.12038 0.10845 -0.09826 0.09720 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05242 0.20102 0.00030 -0.18468 2 R2 -0.58394 -0.55544 0.00007 0.00157 3 R3 0.00453 -0.00270 0.00013 0.01322 4 R4 0.00340 -0.00116 0.00007 0.01596 5 R5 -0.05263 -0.23123 0.00002 0.01615 6 R6 -0.00001 -0.00319 0.00006 0.02247 7 R7 0.58343 0.57494 0.00005 0.02711 8 R8 -0.00455 0.00175 -0.00002 0.02988 9 R9 -0.00343 0.00567 0.00084 0.03439 10 R10 -0.05222 -0.24381 0.00010 0.04520 11 R11 -0.00343 0.00257 0.00028 0.04896 12 R12 -0.00455 0.00106 0.00015 0.04961 13 R13 0.05233 0.21494 0.00022 0.05490 14 R14 -0.00001 -0.00105 0.00003 0.05621 15 R15 0.00340 -0.00383 0.00006 0.05857 16 R16 0.00453 -0.00311 -0.00041 0.06379 17 A1 0.11035 0.08798 -0.00017 0.06873 18 A2 -0.04489 -0.01899 -0.00041 0.07115 19 A3 -0.01421 -0.04836 0.00016 0.07521 20 A4 0.04232 -0.00316 0.00005 0.07740 21 A5 -0.00050 0.05599 -0.00001 0.08411 22 A6 -0.02069 -0.00600 -0.00034 0.09511 23 A7 0.00045 0.01003 -0.00041 0.10138 24 A8 -0.00809 -0.01848 -0.00086 0.11795 25 A9 0.00759 0.00462 -0.00002 0.14825 26 A10 -0.11019 -0.07556 0.00080 0.16342 27 A11 0.04442 0.04165 0.00067 0.18688 28 A12 0.01430 0.00145 0.00114 0.26253 29 A13 -0.04187 0.00045 0.00052 0.28150 30 A14 0.00038 0.00551 0.00003 0.33216 31 A15 0.02033 -0.00763 0.00003 0.34921 32 A16 -0.10972 -0.09234 -0.00002 0.35097 33 A17 -0.00009 -0.04028 0.00001 0.35255 34 A18 -0.04160 -0.00305 0.00004 0.35526 35 A19 0.01353 0.04687 0.00010 0.35738 36 A20 0.04425 0.03073 -0.00008 0.35902 37 A21 0.02007 -0.00884 -0.00006 0.35940 38 A22 -0.00055 0.00371 0.00016 0.36067 39 A23 0.00828 -0.01593 -0.00091 0.37296 40 A24 -0.00778 0.00474 -0.00030 0.39959 41 A25 0.11017 0.10845 -0.00006 0.43527 42 A26 0.00014 0.03814 -0.00066 0.46080 43 A27 0.04183 -0.01651 0.000001000.00000 44 A28 -0.01458 -0.03323 0.000001000.00000 45 A29 -0.04469 -0.03833 0.000001000.00000 46 A30 -0.02073 0.00415 0.000001000.00000 47 D1 0.05547 0.02454 0.000001000.00000 48 D2 0.05407 0.03520 0.000001000.00000 49 D3 0.16423 0.07331 0.000001000.00000 50 D4 0.16283 0.08397 0.000001000.00000 51 D5 -0.00484 -0.07836 0.000001000.00000 52 D6 -0.00624 -0.06770 0.000001000.00000 53 D7 -0.00060 -0.00431 0.000001000.00000 54 D8 -0.00349 0.00163 0.000001000.00000 55 D9 0.01260 -0.00956 0.000001000.00000 56 D10 -0.01316 -0.01737 0.000001000.00000 57 D11 -0.01604 -0.01143 0.000001000.00000 58 D12 0.00005 -0.02262 0.000001000.00000 59 D13 0.00289 -0.02393 0.000001000.00000 60 D14 0.00000 -0.01799 0.000001000.00000 61 D15 0.01609 -0.02918 0.000001000.00000 62 D16 0.05628 0.06434 0.000001000.00000 63 D17 0.16504 0.09720 0.000001000.00000 64 D18 -0.00441 0.02621 0.000001000.00000 65 D19 0.05446 0.04890 0.000001000.00000 66 D20 0.16322 0.08176 0.000001000.00000 67 D21 -0.00623 0.01077 0.000001000.00000 68 D22 0.00006 -0.00977 0.000001000.00000 69 D23 -0.00308 0.01312 0.000001000.00000 70 D24 0.01279 -0.00536 0.000001000.00000 71 D25 -0.01279 0.00610 0.000001000.00000 72 D26 -0.01592 0.02899 0.000001000.00000 73 D27 -0.00006 0.01052 0.000001000.00000 74 D28 0.00322 -0.00042 0.000001000.00000 75 D29 0.00009 0.02247 0.000001000.00000 76 D30 0.01595 0.00399 0.000001000.00000 77 D31 -0.05634 -0.06562 0.000001000.00000 78 D32 -0.05463 -0.04350 0.000001000.00000 79 D33 0.00434 0.02169 0.000001000.00000 80 D34 0.00605 0.04381 0.000001000.00000 81 D35 -0.16516 -0.12038 0.000001000.00000 82 D36 -0.16345 -0.09826 0.000001000.00000 83 D37 -0.05593 -0.03092 0.000001000.00000 84 D38 0.00445 0.06739 0.000001000.00000 85 D39 -0.16451 -0.06858 0.000001000.00000 86 D40 -0.05441 -0.05718 0.000001000.00000 87 D41 0.00597 0.04113 0.000001000.00000 88 D42 -0.16299 -0.09484 0.000001000.00000 RFO step: Lambda0=4.718197987D-07 Lambda=-5.92328147D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00715120 RMS(Int)= 0.00002937 Iteration 2 RMS(Cart)= 0.00003094 RMS(Int)= 0.00000794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61218 -0.00046 0.00000 -0.00138 -0.00138 2.61080 R2 4.04569 0.00004 0.00000 0.00133 0.00133 4.04702 R3 2.02934 0.00002 0.00000 0.00002 0.00002 2.02937 R4 2.03033 -0.00006 0.00000 -0.00025 -0.00025 2.03008 R5 2.60941 0.00025 0.00000 0.00144 0.00144 2.61085 R6 2.03499 -0.00037 0.00000 -0.00067 -0.00067 2.03431 R7 4.03794 0.00100 0.00000 0.00626 0.00626 4.04420 R8 2.02920 0.00012 0.00000 0.00023 0.00023 2.02943 R9 2.02983 0.00005 0.00000 0.00006 0.00006 2.02989 R10 2.60964 -0.00009 0.00000 0.00208 0.00207 2.61171 R11 2.02987 -0.00003 0.00000 0.00009 0.00009 2.02996 R12 2.02918 0.00006 0.00000 0.00021 0.00021 2.02939 R13 2.61258 -0.00068 0.00000 -0.00270 -0.00270 2.60988 R14 2.03448 -0.00039 0.00000 -0.00092 -0.00092 2.03355 R15 2.02997 -0.00001 0.00000 0.00000 0.00000 2.02997 R16 2.02925 0.00006 0.00000 0.00009 0.00009 2.02934 A1 1.80075 0.00019 0.00000 0.00116 0.00115 1.80190 A2 2.08728 -0.00002 0.00000 0.00073 0.00073 2.08801 A3 2.07266 0.00018 0.00000 0.00091 0.00091 2.07357 A4 1.76774 -0.00022 0.00000 -0.00351 -0.00350 1.76424 A5 1.59806 -0.00015 0.00000 0.00014 0.00015 1.59820 A6 2.00288 -0.00008 0.00000 -0.00055 -0.00055 2.00232 A7 2.12307 0.00040 0.00000 0.00140 0.00139 2.12446 A8 2.04603 0.00026 0.00000 0.00333 0.00334 2.04937 A9 2.05342 -0.00069 0.00000 -0.00435 -0.00435 2.04907 A10 1.80462 -0.00021 0.00000 -0.00278 -0.00280 1.80183 A11 2.08984 -0.00022 0.00000 -0.00215 -0.00214 2.08770 A12 2.07547 0.00003 0.00000 0.00007 0.00007 2.07554 A13 1.76373 0.00034 0.00000 0.00202 0.00202 1.76575 A14 1.59351 0.00004 0.00000 0.00094 0.00094 1.59446 A15 1.99956 0.00012 0.00000 0.00224 0.00223 2.00179 A16 1.80207 -0.00005 0.00000 0.00121 0.00119 1.80326 A17 1.58882 0.00041 0.00000 0.00697 0.00698 1.59580 A18 1.76402 0.00008 0.00000 -0.00053 -0.00052 1.76350 A19 2.07334 -0.00027 0.00000 -0.00194 -0.00195 2.07138 A20 2.09378 -0.00003 0.00000 -0.00260 -0.00260 2.09117 A21 2.00106 0.00009 0.00000 0.00094 0.00092 2.00199 A22 2.11603 0.00070 0.00000 0.00256 0.00255 2.11858 A23 2.05564 -0.00046 0.00000 -0.00239 -0.00239 2.05325 A24 2.05428 -0.00033 0.00000 -0.00048 -0.00047 2.05381 A25 1.80243 0.00004 0.00000 -0.00017 -0.00018 1.80225 A26 1.59518 -0.00006 0.00000 -0.00412 -0.00412 1.59106 A27 1.76967 -0.00023 0.00000 -0.00669 -0.00668 1.76300 A28 2.06997 0.00011 0.00000 0.00332 0.00331 2.07329 A29 2.08897 0.00011 0.00000 0.00365 0.00363 2.09260 A30 2.00328 -0.00011 0.00000 -0.00153 -0.00157 2.00171 D1 1.13507 -0.00017 0.00000 -0.00242 -0.00242 1.13265 D2 -1.63068 0.00006 0.00000 -0.00264 -0.00264 -1.63332 D3 3.07848 -0.00032 0.00000 -0.00562 -0.00563 3.07285 D4 0.31273 -0.00009 0.00000 -0.00584 -0.00584 0.30689 D5 -0.59681 -0.00016 0.00000 -0.00358 -0.00357 -0.60038 D6 2.92063 0.00007 0.00000 -0.00379 -0.00379 2.91684 D7 -0.00322 -0.00010 0.00000 0.00785 0.00786 0.00463 D8 -2.09501 -0.00021 0.00000 0.00560 0.00561 -2.08940 D9 2.17001 -0.00005 0.00000 0.00898 0.00897 2.17898 D10 -2.17309 -0.00006 0.00000 0.00806 0.00806 -2.16503 D11 2.01831 -0.00017 0.00000 0.00581 0.00581 2.02412 D12 0.00014 -0.00002 0.00000 0.00918 0.00918 0.00931 D13 2.09191 0.00008 0.00000 0.00903 0.00903 2.10094 D14 0.00012 -0.00003 0.00000 0.00678 0.00679 0.00691 D15 -2.01805 0.00012 0.00000 0.01016 0.01015 -2.00790 D16 -1.12832 0.00029 0.00000 -0.00492 -0.00492 -1.13324 D17 -3.07067 0.00011 0.00000 -0.00445 -0.00445 -3.07512 D18 0.60139 0.00021 0.00000 -0.00545 -0.00545 0.59594 D19 1.63591 0.00026 0.00000 -0.00312 -0.00312 1.63279 D20 -0.30644 0.00008 0.00000 -0.00265 -0.00265 -0.30910 D21 -2.91757 0.00018 0.00000 -0.00365 -0.00365 -2.92122 D22 -0.01385 0.00021 0.00000 0.01069 0.01068 -0.00317 D23 2.07957 0.00004 0.00000 0.01083 0.01083 2.09040 D24 -2.18985 0.00024 0.00000 0.01330 0.01330 -2.17656 D25 2.15871 0.00003 0.00000 0.00806 0.00805 2.16676 D26 -2.03106 -0.00015 0.00000 0.00820 0.00820 -2.02286 D27 -0.01730 0.00005 0.00000 0.01067 0.01067 -0.00663 D28 -2.11123 0.00021 0.00000 0.01080 0.01080 -2.10043 D29 -0.01782 0.00003 0.00000 0.01095 0.01095 -0.00687 D30 1.99595 0.00023 0.00000 0.01341 0.01342 2.00936 D31 1.14555 -0.00040 0.00000 -0.00697 -0.00698 1.13857 D32 -1.63085 -0.00006 0.00000 -0.00587 -0.00588 -1.63673 D33 -0.57638 -0.00076 0.00000 -0.01533 -0.01532 -0.59170 D34 2.93040 -0.00042 0.00000 -0.01423 -0.01422 2.91618 D35 3.08835 -0.00035 0.00000 -0.00802 -0.00803 3.08032 D36 0.31194 -0.00001 0.00000 -0.00692 -0.00692 0.30502 D37 -1.13698 0.00026 0.00000 -0.00171 -0.00170 -1.13868 D38 0.59160 0.00025 0.00000 -0.00561 -0.00561 0.58599 D39 -3.08478 0.00047 0.00000 0.00500 0.00502 -3.07976 D40 1.63969 -0.00011 0.00000 -0.00319 -0.00319 1.63650 D41 -2.91491 -0.00011 0.00000 -0.00709 -0.00710 -2.92201 D42 -0.30811 0.00010 0.00000 0.00352 0.00353 -0.30458 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.025200 0.001800 NO RMS Displacement 0.007151 0.001200 NO Predicted change in Energy=-2.950174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175190 3.004545 1.665209 2 6 0 -0.104258 1.672334 1.901589 3 6 0 -0.031302 0.725580 0.898014 4 6 0 -1.580632 1.322432 -0.452307 5 6 0 -2.115893 2.443753 0.152854 6 6 0 -1.374761 3.598244 0.311848 7 1 0 0.046716 3.722090 2.453799 8 1 0 -0.707852 1.437394 2.761448 9 1 0 -2.970003 2.306025 0.792810 10 1 0 -0.650769 3.855748 -0.438796 11 1 0 -1.794896 4.436102 0.835965 12 1 0 0.936450 3.254729 0.949702 13 1 0 -0.314816 -0.289486 1.104364 14 1 0 0.713874 0.836581 0.132352 15 1 0 -0.872328 1.455044 -1.248954 16 1 0 -2.159958 0.420184 -0.512356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381577 0.000000 3 C 2.413485 1.381604 0.000000 4 C 3.224328 2.800525 2.140099 0.000000 5 C 2.801923 2.774858 2.802303 1.382058 0.000000 6 C 2.141591 2.801890 3.225008 2.409489 1.381089 7 H 1.073895 2.128198 3.377222 4.105128 3.406666 8 H 2.106529 1.076513 2.106368 3.332144 3.130511 9 H 3.337851 3.137427 3.338388 2.109057 1.076111 10 H 2.415283 3.247056 3.459589 2.698614 2.119050 11 H 2.572594 3.410605 4.108782 3.376462 2.130525 12 H 1.074272 2.119702 2.708471 3.469165 3.257216 13 H 3.377172 2.128060 1.073927 2.573673 3.408789 14 H 2.709224 2.120854 1.074173 2.417154 3.254382 15 H 3.462744 3.250088 2.418453 1.074210 2.118742 16 H 4.107752 3.408946 2.571689 1.073907 2.130558 6 7 8 9 10 6 C 0.000000 7 H 2.573692 0.000000 8 H 3.333854 2.425666 0.000000 9 H 2.108542 3.723535 3.122080 0.000000 10 H 1.074216 2.978499 4.011640 3.049154 0.000000 11 H 1.073879 2.553181 3.725775 2.433098 1.808550 12 H 2.422098 1.808967 3.047763 4.023062 2.192810 13 H 4.106825 4.247872 2.425390 3.726092 4.435896 14 H 3.467189 3.763028 3.048676 4.020748 3.362116 15 H 2.698490 4.437851 4.013812 3.048476 2.543388 16 H 3.375783 4.956820 3.723052 2.432289 3.753154 11 12 13 14 15 11 H 0.000000 12 H 2.978058 0.000000 13 H 4.959219 3.761788 0.000000 14 H 4.443596 2.562233 1.808601 0.000000 15 H 3.752962 3.368180 2.981998 2.192382 0.000000 16 H 4.251921 4.445223 2.553814 2.974550 1.808730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068752 1.208200 0.178065 2 6 0 -1.387491 0.001753 -0.414932 3 6 0 -1.071921 -1.205284 0.178623 4 6 0 1.068177 -1.206303 0.179401 5 6 0 1.387364 -0.001466 -0.417734 6 6 0 1.072833 1.203181 0.180014 7 1 0 -1.272570 2.125583 -0.341663 8 1 0 -1.558192 0.001575 -1.477825 9 1 0 1.563886 -0.001641 -1.479268 10 1 0 1.093782 1.269883 1.251953 11 1 0 1.280588 2.124609 -0.330892 12 1 0 -1.098990 1.282414 1.249343 13 1 0 -1.280210 -2.122282 -0.340075 14 1 0 -1.097758 -1.279819 1.249895 15 1 0 1.094615 -1.273505 1.251181 16 1 0 1.273590 -2.127306 -0.333274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360241 3.7606485 2.3829658 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8718969490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000039 0.000718 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602784789 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137578 -0.000733058 0.000404252 2 6 0.000344070 0.000327023 0.000081962 3 6 -0.000319536 0.000176946 -0.000084856 4 6 -0.000124110 0.000051716 0.000655476 5 6 0.000231730 0.000174549 -0.001432242 6 6 0.000174934 -0.000067745 0.000398955 7 1 -0.000049735 0.000042869 -0.000032644 8 1 0.000233732 -0.000040202 0.000033601 9 1 -0.000025839 0.000030675 0.000034961 10 1 -0.000273322 0.000141526 -0.000195984 11 1 -0.000167784 -0.000188680 0.000115479 12 1 -0.000136107 0.000149610 -0.000086891 13 1 -0.000103283 0.000011919 -0.000078645 14 1 0.000224745 -0.000018097 0.000148342 15 1 -0.000057580 -0.000136481 -0.000108243 16 1 -0.000089492 0.000077431 0.000146480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432242 RMS 0.000301150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428275 RMS 0.000147642 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18495 -0.00051 0.01286 0.01613 0.01631 Eigenvalues --- 0.02462 0.02722 0.02995 0.04087 0.04629 Eigenvalues --- 0.04835 0.04960 0.05515 0.05623 0.05864 Eigenvalues --- 0.06392 0.06869 0.07150 0.07520 0.07739 Eigenvalues --- 0.08347 0.09554 0.10126 0.11887 0.14803 Eigenvalues --- 0.15982 0.18213 0.25692 0.28184 0.33226 Eigenvalues --- 0.34921 0.35097 0.35255 0.35526 0.35738 Eigenvalues --- 0.35902 0.35941 0.36068 0.37022 0.39966 Eigenvalues --- 0.43539 0.460321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.56892 -0.55888 -0.24380 -0.23119 0.21565 R1 D35 A25 D36 D17 1 0.20177 -0.11786 0.10854 -0.09787 0.09735 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05247 0.20177 -0.00012 -0.18495 2 R2 -0.58397 -0.55888 0.00023 -0.00051 3 R3 0.00453 -0.00270 -0.00010 0.01286 4 R4 0.00340 -0.00105 0.00000 0.01613 5 R5 -0.05250 -0.23119 0.00000 0.01631 6 R6 -0.00001 -0.00290 -0.00007 0.02462 7 R7 0.58354 0.56892 -0.00012 0.02722 8 R8 -0.00455 0.00176 0.00001 0.02995 9 R9 -0.00342 0.00563 0.00017 0.04087 10 R10 -0.05232 -0.24380 -0.00017 0.04629 11 R11 -0.00342 0.00247 0.00030 0.04835 12 R12 -0.00455 0.00103 0.00011 0.04960 13 R13 0.05224 0.21565 -0.00005 0.05515 14 R14 -0.00001 -0.00062 0.00001 0.05623 15 R15 0.00340 -0.00385 -0.00007 0.05864 16 R16 0.00453 -0.00309 -0.00001 0.06392 17 A1 0.11048 0.08817 0.00007 0.06869 18 A2 -0.04446 -0.01878 0.00010 0.07150 19 A3 -0.01442 -0.05008 0.00003 0.07520 20 A4 0.04219 -0.00214 -0.00003 0.07739 21 A5 -0.00062 0.05796 0.00005 0.08347 22 A6 -0.02056 -0.00580 0.00003 0.09554 23 A7 -0.00011 0.00799 -0.00011 0.10126 24 A8 -0.00779 -0.01811 0.00001 0.11887 25 A9 0.00786 0.00656 0.00017 0.14803 26 A10 -0.11005 -0.07443 0.00059 0.15982 27 A11 0.04450 0.04224 0.00053 0.18213 28 A12 0.01409 0.00171 0.00065 0.25692 29 A13 -0.04227 0.00000 -0.00013 0.28184 30 A14 0.00044 0.00526 0.00010 0.33226 31 A15 0.02041 -0.00885 0.00001 0.34921 32 A16 -0.10993 -0.09211 0.00003 0.35097 33 A17 -0.00007 -0.04301 -0.00001 0.35255 34 A18 -0.04185 -0.00300 0.00000 0.35526 35 A19 0.01440 0.04812 -0.00003 0.35738 36 A20 0.04429 0.03167 -0.00002 0.35902 37 A21 0.02049 -0.00891 0.00002 0.35941 38 A22 0.00006 0.00239 0.00005 0.36068 39 A23 0.00793 -0.01496 -0.00023 0.37022 40 A24 -0.00803 0.00569 0.00002 0.39966 41 A25 0.11006 0.10854 0.00010 0.43539 42 A26 -0.00029 0.03858 -0.00068 0.46032 43 A27 0.04173 -0.01420 0.000001000.00000 44 A28 -0.01381 -0.03360 0.000001000.00000 45 A29 -0.04410 -0.03877 0.000001000.00000 46 A30 -0.02016 0.00492 0.000001000.00000 47 D1 0.05552 0.02430 0.000001000.00000 48 D2 0.05403 0.03379 0.000001000.00000 49 D3 0.16444 0.07458 0.000001000.00000 50 D4 0.16295 0.08407 0.000001000.00000 51 D5 -0.00482 -0.08061 0.000001000.00000 52 D6 -0.00631 -0.07112 0.000001000.00000 53 D7 -0.00020 -0.00449 0.000001000.00000 54 D8 -0.00330 0.00220 0.000001000.00000 55 D9 0.01263 -0.00990 0.000001000.00000 56 D10 -0.01283 -0.01798 0.000001000.00000 57 D11 -0.01593 -0.01129 0.000001000.00000 58 D12 0.00000 -0.02339 0.000001000.00000 59 D13 0.00319 -0.02511 0.000001000.00000 60 D14 0.00008 -0.01842 0.000001000.00000 61 D15 0.01602 -0.03051 0.000001000.00000 62 D16 0.05607 0.06515 0.000001000.00000 63 D17 0.16478 0.09735 0.000001000.00000 64 D18 -0.00452 0.02752 0.000001000.00000 65 D19 0.05436 0.05061 0.000001000.00000 66 D20 0.16307 0.08282 0.000001000.00000 67 D21 -0.00623 0.01298 0.000001000.00000 68 D22 -0.00013 -0.01127 0.000001000.00000 69 D23 -0.00333 0.01122 0.000001000.00000 70 D24 0.01262 -0.00810 0.000001000.00000 71 D25 -0.01281 0.00554 0.000001000.00000 72 D26 -0.01601 0.02803 0.000001000.00000 73 D27 -0.00007 0.00871 0.000001000.00000 74 D28 0.00315 -0.00234 0.000001000.00000 75 D29 -0.00005 0.02015 0.000001000.00000 76 D30 0.01589 0.00083 0.000001000.00000 77 D31 -0.05623 -0.06409 0.000001000.00000 78 D32 -0.05448 -0.04410 0.000001000.00000 79 D33 0.00423 0.02569 0.000001000.00000 80 D34 0.00597 0.04569 0.000001000.00000 81 D35 -0.16502 -0.11786 0.000001000.00000 82 D36 -0.16328 -0.09787 0.000001000.00000 83 D37 -0.05566 -0.03082 0.000001000.00000 84 D38 0.00476 0.06839 0.000001000.00000 85 D39 -0.16469 -0.07152 0.000001000.00000 86 D40 -0.05420 -0.05497 0.000001000.00000 87 D41 0.00623 0.04424 0.000001000.00000 88 D42 -0.16322 -0.09567 0.000001000.00000 RFO step: Lambda0=8.023073540D-08 Lambda=-5.98982095D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09276323 RMS(Int)= 0.00366398 Iteration 2 RMS(Cart)= 0.00471880 RMS(Int)= 0.00112936 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00112935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61080 -0.00043 0.00000 -0.00626 -0.00635 2.60445 R2 4.04702 0.00040 0.00000 0.01381 0.01396 4.06098 R3 2.02937 0.00001 0.00000 0.00087 0.00087 2.03024 R4 2.03008 0.00000 0.00000 -0.00146 -0.00146 2.02861 R5 2.61085 -0.00004 0.00000 -0.00490 -0.00462 2.60623 R6 2.03431 -0.00010 0.00000 -0.00102 -0.00102 2.03329 R7 4.04420 0.00010 0.00000 -0.01242 -0.01265 4.03156 R8 2.02943 0.00000 0.00000 -0.00116 -0.00116 2.02827 R9 2.02989 0.00005 0.00000 0.00224 0.00224 2.03214 R10 2.61171 -0.00043 0.00000 -0.01019 -0.01051 2.60120 R11 2.02996 0.00003 0.00000 -0.00068 -0.00068 2.02929 R12 2.02939 -0.00002 0.00000 0.00024 0.00024 2.02963 R13 2.60988 -0.00017 0.00000 0.00409 0.00432 2.61420 R14 2.03355 0.00004 0.00000 0.00869 0.00869 2.04224 R15 2.02997 -0.00001 0.00000 0.00078 0.00078 2.03075 R16 2.02934 -0.00003 0.00000 -0.00110 -0.00110 2.02824 A1 1.80190 0.00001 0.00000 0.00855 0.00518 1.80708 A2 2.08801 -0.00010 0.00000 -0.00618 -0.00572 2.08229 A3 2.07357 0.00020 0.00000 0.02908 0.02894 2.10251 A4 1.76424 0.00009 0.00000 0.01044 0.01208 1.77632 A5 1.59820 -0.00026 0.00000 -0.05391 -0.05270 1.54550 A6 2.00232 -0.00002 0.00000 -0.00588 -0.00631 1.99601 A7 2.12446 0.00017 0.00000 -0.00520 -0.00677 2.11770 A8 2.04937 -0.00011 0.00000 0.00461 0.00506 2.05443 A9 2.04907 -0.00009 0.00000 0.00676 0.00741 2.05648 A10 1.80183 0.00013 0.00000 0.00770 0.00413 1.80595 A11 2.08770 -0.00005 0.00000 0.01717 0.01744 2.10514 A12 2.07554 -0.00002 0.00000 -0.00960 -0.00924 2.06629 A13 1.76575 -0.00005 0.00000 -0.03958 -0.03741 1.72834 A14 1.59446 0.00004 0.00000 0.01464 0.01528 1.60973 A15 2.00179 0.00002 0.00000 0.00053 0.00035 2.00214 A16 1.80326 0.00001 0.00000 0.01736 0.01280 1.81606 A17 1.59580 -0.00007 0.00000 -0.04701 -0.04530 1.55051 A18 1.76350 0.00010 0.00000 0.01475 0.01678 1.78028 A19 2.07138 0.00005 0.00000 0.04340 0.04354 2.11492 A20 2.09117 -0.00007 0.00000 -0.02922 -0.02831 2.06286 A21 2.00199 0.00001 0.00000 -0.00635 -0.00661 1.99538 A22 2.11858 0.00035 0.00000 0.01767 0.01520 2.13378 A23 2.05325 -0.00018 0.00000 -0.01008 -0.00923 2.04401 A24 2.05381 -0.00023 0.00000 -0.01110 -0.00987 2.04393 A25 1.80225 0.00003 0.00000 0.00451 0.00202 1.80427 A26 1.59106 0.00012 0.00000 0.04173 0.04195 1.63302 A27 1.76300 0.00008 0.00000 0.03282 0.03481 1.79780 A28 2.07329 -0.00007 0.00000 -0.02487 -0.02541 2.04788 A29 2.09260 -0.00010 0.00000 -0.02589 -0.02616 2.06644 A30 2.00171 0.00006 0.00000 0.01274 0.01053 2.01224 D1 1.13265 -0.00025 0.00000 -0.07586 -0.07688 1.05577 D2 -1.63332 -0.00015 0.00000 -0.09585 -0.09600 -1.72932 D3 3.07285 -0.00018 0.00000 -0.05980 -0.06095 3.01191 D4 0.30689 -0.00008 0.00000 -0.07980 -0.08007 0.22682 D5 -0.60038 -0.00001 0.00000 -0.02648 -0.02633 -0.62671 D6 2.91684 0.00009 0.00000 -0.04648 -0.04545 2.87139 D7 0.00463 -0.00012 0.00000 0.12301 0.12299 0.12762 D8 -2.08940 -0.00009 0.00000 0.13631 0.13674 -1.95266 D9 2.17898 -0.00019 0.00000 0.11008 0.10980 2.28878 D10 -2.16503 -0.00006 0.00000 0.12205 0.12205 -2.04298 D11 2.02412 -0.00002 0.00000 0.13534 0.13580 2.15992 D12 0.00931 -0.00012 0.00000 0.10911 0.10886 0.11818 D13 2.10094 0.00002 0.00000 0.13920 0.13916 2.24009 D14 0.00691 0.00005 0.00000 0.15250 0.15291 0.15981 D15 -2.00790 -0.00005 0.00000 0.12627 0.12597 -1.88193 D16 -1.13324 0.00016 0.00000 -0.06684 -0.06530 -1.19854 D17 -3.07512 0.00016 0.00000 -0.03113 -0.02972 -3.10484 D18 0.59594 0.00027 0.00000 -0.04798 -0.04779 0.54815 D19 1.63279 0.00006 0.00000 -0.04728 -0.04665 1.58614 D20 -0.30910 0.00006 0.00000 -0.01158 -0.01106 -0.32016 D21 -2.92122 0.00017 0.00000 -0.02842 -0.02913 -2.95035 D22 -0.00317 0.00006 0.00000 0.16040 0.16074 0.15757 D23 2.09040 0.00009 0.00000 0.19491 0.19500 2.28540 D24 -2.17656 0.00010 0.00000 0.17945 0.17962 -1.99694 D25 2.16676 0.00003 0.00000 0.16579 0.16606 2.33282 D26 -2.02286 0.00006 0.00000 0.20030 0.20032 -1.82254 D27 -0.00663 0.00007 0.00000 0.18485 0.18494 0.17832 D28 -2.10043 0.00005 0.00000 0.16493 0.16519 -1.93524 D29 -0.00687 0.00008 0.00000 0.19945 0.19945 0.19258 D30 2.00936 0.00008 0.00000 0.18399 0.18407 2.19343 D31 1.13857 -0.00028 0.00000 -0.11049 -0.11103 1.02754 D32 -1.63673 -0.00004 0.00000 -0.09721 -0.09691 -1.73364 D33 -0.59170 -0.00023 0.00000 -0.07924 -0.07889 -0.67060 D34 2.91618 0.00002 0.00000 -0.06596 -0.06477 2.85141 D35 3.08032 -0.00018 0.00000 -0.09375 -0.09499 2.98533 D36 0.30502 0.00006 0.00000 -0.08047 -0.08087 0.22415 D37 -1.13868 0.00025 0.00000 -0.02663 -0.02477 -1.16345 D38 0.58599 0.00039 0.00000 0.01749 0.01748 0.60347 D39 -3.07976 0.00017 0.00000 -0.05846 -0.05681 -3.13657 D40 1.63650 0.00001 0.00000 -0.03970 -0.03876 1.59774 D41 -2.92201 0.00016 0.00000 0.00441 0.00349 -2.91852 D42 -0.30458 -0.00006 0.00000 -0.07153 -0.07080 -0.37538 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000148 0.000300 YES Maximum Displacement 0.291858 0.001800 NO RMS Displacement 0.092505 0.001200 NO Predicted change in Energy=-2.748163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148862 2.995323 1.733247 2 6 0 -0.096559 1.649676 1.902012 3 6 0 0.006400 0.764325 0.849572 4 6 0 -1.628546 1.299653 -0.412094 5 6 0 -2.104998 2.468857 0.136260 6 6 0 -1.313443 3.594624 0.277012 7 1 0 -0.056248 3.672704 2.541536 8 1 0 -0.681049 1.350760 2.754499 9 1 0 -2.974513 2.395376 0.773812 10 1 0 -0.577845 3.778979 -0.484391 11 1 0 -1.747407 4.471960 0.717378 12 1 0 0.915851 3.328459 1.060088 13 1 0 -0.219924 -0.275920 0.986221 14 1 0 0.725007 0.970328 0.076548 15 1 0 -0.952384 1.311954 -1.246248 16 1 0 -2.248442 0.424242 -0.357911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378216 0.000000 3 C 2.403857 1.379158 0.000000 4 C 3.261436 2.797246 2.133407 0.000000 5 C 2.812013 2.796921 2.805752 1.376495 0.000000 6 C 2.148981 2.811450 3.174965 2.416826 1.383373 7 H 1.074358 2.122088 3.365313 4.102124 3.381121 8 H 2.106252 1.075971 2.108373 3.305703 3.183229 9 H 3.322036 3.179862 3.398810 2.102049 1.080708 10 H 2.461735 3.234267 3.347975 2.693743 2.105664 11 H 2.609269 3.477635 4.103641 3.369476 2.116126 12 H 1.073497 2.133570 2.728772 3.571740 3.273821 13 H 3.375660 2.135840 1.073315 2.534153 3.436530 14 H 2.679030 2.113954 1.075360 2.426198 3.202824 15 H 3.594978 3.279944 2.368887 1.073852 2.139690 16 H 4.090290 3.352543 2.580307 1.074036 2.108373 6 7 8 9 10 6 C 0.000000 7 H 2.591275 0.000000 8 H 3.401880 2.413950 0.000000 9 H 2.108117 3.643169 3.205358 0.000000 10 H 1.074628 3.072392 4.049359 3.039975 0.000000 11 H 1.073297 2.612735 3.876709 2.412710 1.814483 12 H 2.377773 1.805040 3.054900 4.010926 2.195339 13 H 4.084100 4.247049 2.446534 3.843006 4.328164 14 H 3.329023 3.740235 3.048465 4.025343 3.146521 15 H 2.767900 4.552308 4.010125 3.056706 2.609007 16 H 3.365810 4.874937 3.605864 2.386074 3.749820 11 12 13 14 15 11 H 0.000000 12 H 2.918560 0.000000 13 H 4.994782 3.779813 0.000000 14 H 4.334158 2.562138 1.809291 0.000000 15 H 3.804409 3.588284 2.835799 2.163363 0.000000 16 H 4.217974 4.523047 2.532154 3.054237 1.804700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187294 1.123929 0.110530 2 6 0 -1.390498 -0.134644 -0.413094 3 6 0 -0.952811 -1.264661 0.245363 4 6 0 1.171824 -1.128074 0.108624 5 6 0 1.393703 0.131493 -0.400295 6 6 0 0.952396 1.275136 0.240837 7 1 0 -1.432323 1.985910 -0.482088 8 1 0 -1.585217 -0.212006 -1.468467 9 1 0 1.592679 0.206587 -1.459869 10 1 0 0.954399 1.270372 1.315452 11 1 0 1.155506 2.225891 -0.213890 12 1 0 -1.236085 1.286834 1.170471 13 1 0 -1.087342 -2.236939 -0.188899 14 1 0 -0.926467 -1.252109 1.320327 15 1 0 1.230160 -1.319576 1.163651 16 1 0 1.410768 -1.974034 -0.508476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527366 3.7414936 2.3788505 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8613653956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999094 0.000182 -0.000070 -0.042557 Ang= 4.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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) = -231.601285573 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003300802 0.007745090 -0.002723712 2 6 0.000944718 -0.002594833 0.000020850 3 6 -0.000181149 -0.002043597 -0.000274045 4 6 0.002210868 -0.007069320 -0.001173265 5 6 -0.001291433 0.004387406 0.005901025 6 6 -0.007525039 -0.002269118 -0.005451222 7 1 0.001012141 -0.000120225 0.000237991 8 1 -0.000668558 -0.000025148 -0.000463805 9 1 0.002604710 0.000101560 -0.001334881 10 1 0.002482540 0.001537928 0.002360685 11 1 0.003207970 0.001318350 0.002455104 12 1 0.001434705 -0.002382206 0.000638835 13 1 0.000498154 -0.000239756 0.001318667 14 1 -0.000322757 -0.000522812 0.000648179 15 1 -0.001191322 0.003064632 -0.000342613 16 1 0.000085257 -0.000887951 -0.001817793 ------------------------------------------------------------------- Cartesian Forces: Max 0.007745090 RMS 0.002746913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006319662 RMS 0.001334327 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 22 23 25 26 29 30 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18516 0.00295 0.01260 0.01379 0.01665 Eigenvalues --- 0.02451 0.02942 0.03324 0.04033 0.04651 Eigenvalues --- 0.04945 0.05318 0.05558 0.05833 0.06261 Eigenvalues --- 0.06547 0.06825 0.07275 0.07436 0.07740 Eigenvalues --- 0.08383 0.09548 0.10102 0.11897 0.14336 Eigenvalues --- 0.15409 0.17811 0.24976 0.28147 0.33250 Eigenvalues --- 0.34921 0.35101 0.35253 0.35526 0.35745 Eigenvalues --- 0.35901 0.35940 0.36067 0.36872 0.39846 Eigenvalues --- 0.43661 0.459451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.56501 -0.56494 -0.24352 -0.23011 0.21540 R1 D35 A25 D36 A16 1 0.20188 -0.11237 0.10743 -0.09700 -0.09384 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05257 0.20188 0.00010 -0.18516 2 R2 -0.58423 -0.56494 -0.00208 0.00295 3 R3 0.00455 -0.00270 -0.00020 0.01260 4 R4 0.00342 -0.00063 0.00062 0.01379 5 R5 -0.05079 -0.23011 0.00028 0.01665 6 R6 0.00001 -0.00258 0.00197 0.02451 7 R7 0.58437 0.56501 -0.00082 0.02942 8 R8 -0.00453 0.00179 0.00035 0.03324 9 R9 -0.00340 0.00552 -0.00189 0.04033 10 R10 -0.05364 -0.24352 -0.00320 0.04651 11 R11 -0.00340 0.00242 -0.00078 0.04945 12 R12 -0.00453 0.00090 0.00035 0.05318 13 R13 0.05230 0.21540 0.00141 0.05558 14 R14 0.00001 -0.00113 -0.00042 0.05833 15 R15 0.00342 -0.00405 -0.00386 0.06261 16 R16 0.00455 -0.00320 -0.00228 0.06547 17 A1 0.10819 0.08550 -0.00136 0.06825 18 A2 -0.04107 -0.01526 -0.00373 0.07275 19 A3 -0.01356 -0.05588 0.00195 0.07436 20 A4 0.04180 0.00001 -0.00125 0.07740 21 A5 -0.00064 0.06836 -0.00259 0.08383 22 A6 -0.01824 -0.00372 -0.00111 0.09548 23 A7 -0.00832 -0.00284 0.00082 0.10102 24 A8 -0.00377 -0.01188 -0.00093 0.11897 25 A9 0.01208 0.01259 0.00028 0.14336 26 A10 -0.11074 -0.07374 -0.00109 0.15409 27 A11 0.04362 0.04282 -0.00122 0.17811 28 A12 0.01274 -0.00032 0.00089 0.24976 29 A13 -0.04205 0.00364 0.00213 0.28147 30 A14 0.00157 0.00260 -0.00231 0.33250 31 A15 0.01982 -0.00938 -0.00006 0.34921 32 A16 -0.11026 -0.09384 -0.00067 0.35101 33 A17 0.00342 -0.03560 -0.00006 0.35253 34 A18 -0.04366 -0.00755 0.00021 0.35526 35 A19 0.01389 0.04435 0.00101 0.35745 36 A20 0.04320 0.03285 0.00010 0.35901 37 A21 0.01866 -0.00869 -0.00022 0.35940 38 A22 0.00837 0.00920 -0.00032 0.36067 39 A23 0.00296 -0.01830 -0.00280 0.36872 40 A24 -0.01124 0.00376 0.00053 0.39846 41 A25 0.11187 0.10743 -0.00246 0.43661 42 A26 -0.00084 0.03549 0.00710 0.45945 43 A27 0.04557 -0.02277 0.000001000.00000 44 A28 -0.01575 -0.03086 0.000001000.00000 45 A29 -0.05194 -0.04019 0.000001000.00000 46 A30 -0.02434 0.00133 0.000001000.00000 47 D1 0.05769 0.02413 0.000001000.00000 48 D2 0.05524 0.02831 0.000001000.00000 49 D3 0.16586 0.07683 0.000001000.00000 50 D4 0.16341 0.08102 0.000001000.00000 51 D5 -0.00433 -0.09362 0.000001000.00000 52 D6 -0.00678 -0.08944 0.000001000.00000 53 D7 0.00690 0.00510 0.000001000.00000 54 D8 0.00082 0.00460 0.000001000.00000 55 D9 0.01791 -0.00284 0.000001000.00000 56 D10 -0.01080 -0.01363 0.000001000.00000 57 D11 -0.01688 -0.01413 0.000001000.00000 58 D12 0.00021 -0.02158 0.000001000.00000 59 D13 0.00518 -0.02470 0.000001000.00000 60 D14 -0.00090 -0.02521 0.000001000.00000 61 D15 0.01619 -0.03265 0.000001000.00000 62 D16 0.05343 0.06407 0.000001000.00000 63 D17 0.16457 0.09219 0.000001000.00000 64 D18 -0.00589 0.02343 0.000001000.00000 65 D19 0.05277 0.05508 0.000001000.00000 66 D20 0.16390 0.08319 0.000001000.00000 67 D21 -0.00655 0.01443 0.000001000.00000 68 D22 -0.00661 -0.01384 0.000001000.00000 69 D23 -0.00577 0.00981 0.000001000.00000 70 D24 0.01085 -0.00766 0.000001000.00000 71 D25 -0.01567 0.00782 0.000001000.00000 72 D26 -0.01483 0.03147 0.000001000.00000 73 D27 0.00179 0.01400 0.000001000.00000 74 D28 -0.00015 -0.00081 0.000001000.00000 75 D29 0.00069 0.02285 0.000001000.00000 76 D30 0.01731 0.00538 0.000001000.00000 77 D31 -0.05622 -0.05520 0.000001000.00000 78 D32 -0.05402 -0.03984 0.000001000.00000 79 D33 0.00583 0.03366 0.000001000.00000 80 D34 0.00804 0.04903 0.000001000.00000 81 D35 -0.16412 -0.11237 0.000001000.00000 82 D36 -0.16192 -0.09700 0.000001000.00000 83 D37 -0.05296 -0.03733 0.000001000.00000 84 D38 0.00485 0.05549 0.000001000.00000 85 D39 -0.16103 -0.06352 0.000001000.00000 86 D40 -0.05226 -0.05722 0.000001000.00000 87 D41 0.00555 0.03561 0.000001000.00000 88 D42 -0.16032 -0.08341 0.000001000.00000 RFO step: Lambda0=5.654834632D-08 Lambda=-2.26658758D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05148431 RMS(Int)= 0.00126614 Iteration 2 RMS(Cart)= 0.00154149 RMS(Int)= 0.00043272 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00043272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60445 0.00423 0.00000 0.00762 0.00756 2.61201 R2 4.06098 -0.00176 0.00000 -0.00989 -0.00988 4.05111 R3 2.03024 -0.00009 0.00000 -0.00069 -0.00069 2.02956 R4 2.02861 -0.00011 0.00000 0.00089 0.00089 2.02950 R5 2.60623 0.00066 0.00000 0.00211 0.00228 2.60851 R6 2.03329 0.00000 0.00000 0.00017 0.00017 2.03346 R7 4.03156 0.00089 0.00000 0.01700 0.01698 4.04853 R8 2.02827 0.00030 0.00000 0.00085 0.00085 2.02912 R9 2.03214 -0.00078 0.00000 -0.00195 -0.00195 2.03018 R10 2.60120 0.00632 0.00000 0.01175 0.01158 2.61278 R11 2.02929 -0.00045 0.00000 0.00040 0.00040 2.02968 R12 2.02963 0.00058 0.00000 0.00017 0.00017 2.02981 R13 2.61420 -0.00041 0.00000 -0.00568 -0.00560 2.60859 R14 2.04224 -0.00289 0.00000 -0.00816 -0.00816 2.03408 R15 2.03075 0.00029 0.00000 -0.00027 -0.00027 2.03048 R16 2.02824 0.00079 0.00000 0.00103 0.00103 2.02927 A1 1.80708 0.00041 0.00000 -0.00034 -0.00133 1.80575 A2 2.08229 0.00025 0.00000 0.00043 0.00055 2.08284 A3 2.10251 -0.00159 0.00000 -0.02172 -0.02198 2.08052 A4 1.77632 -0.00034 0.00000 -0.00484 -0.00434 1.77197 A5 1.54550 0.00188 0.00000 0.03767 0.03815 1.58365 A6 1.99601 0.00041 0.00000 0.00625 0.00595 2.00197 A7 2.11770 0.00080 0.00000 0.00654 0.00616 2.12386 A8 2.05443 -0.00023 0.00000 -0.00408 -0.00401 2.05042 A9 2.05648 -0.00050 0.00000 -0.00635 -0.00619 2.05029 A10 1.80595 -0.00108 0.00000 -0.00604 -0.00699 1.79896 A11 2.10514 0.00005 0.00000 -0.01033 -0.01030 2.09483 A12 2.06629 -0.00038 0.00000 0.00388 0.00403 2.07032 A13 1.72834 0.00121 0.00000 0.02352 0.02414 1.75248 A14 1.60973 0.00049 0.00000 -0.00668 -0.00656 1.60318 A15 2.00214 0.00006 0.00000 0.00151 0.00144 2.00358 A16 1.81606 -0.00074 0.00000 -0.00508 -0.00645 1.80960 A17 1.55051 0.00220 0.00000 0.03244 0.03313 1.58363 A18 1.78028 -0.00013 0.00000 -0.00848 -0.00791 1.77237 A19 2.11492 -0.00187 0.00000 -0.03367 -0.03377 2.08115 A20 2.06286 0.00105 0.00000 0.01866 0.01898 2.08185 A21 1.99538 0.00013 0.00000 0.00483 0.00469 2.00007 A22 2.13378 0.00086 0.00000 -0.00792 -0.00873 2.12505 A23 2.04401 -0.00041 0.00000 0.00552 0.00576 2.04978 A24 2.04393 -0.00029 0.00000 0.00597 0.00638 2.05032 A25 1.80427 -0.00086 0.00000 -0.00169 -0.00223 1.80204 A26 1.63302 -0.00136 0.00000 -0.03396 -0.03393 1.59909 A27 1.79780 -0.00249 0.00000 -0.04138 -0.04054 1.75726 A28 2.04788 0.00150 0.00000 0.02180 0.02123 2.06911 A29 2.06644 0.00225 0.00000 0.02998 0.02934 2.09578 A30 2.01224 -0.00111 0.00000 -0.00855 -0.01057 2.00166 D1 1.05577 0.00118 0.00000 0.04601 0.04568 1.10145 D2 -1.72932 0.00108 0.00000 0.05959 0.05952 -1.66980 D3 3.01191 0.00116 0.00000 0.03996 0.03961 3.05151 D4 0.22682 0.00105 0.00000 0.05354 0.05344 0.28026 D5 -0.62671 -0.00084 0.00000 0.00770 0.00785 -0.61885 D6 2.87139 -0.00094 0.00000 0.02128 0.02169 2.89308 D7 0.12762 0.00022 0.00000 -0.06329 -0.06332 0.06430 D8 -1.95266 -0.00076 0.00000 -0.07536 -0.07498 -2.02764 D9 2.28878 0.00126 0.00000 -0.04880 -0.04911 2.23967 D10 -2.04298 -0.00007 0.00000 -0.06153 -0.06151 -2.10449 D11 2.15992 -0.00106 0.00000 -0.07360 -0.07317 2.08675 D12 0.11818 0.00096 0.00000 -0.04704 -0.04730 0.07087 D13 2.24009 -0.00088 0.00000 -0.07580 -0.07580 2.16430 D14 0.15981 -0.00186 0.00000 -0.08787 -0.08746 0.07236 D15 -1.88193 0.00016 0.00000 -0.06131 -0.06159 -1.94352 D16 -1.19854 0.00011 0.00000 0.03343 0.03390 -1.16465 D17 -3.10484 -0.00065 0.00000 0.01307 0.01349 -3.09135 D18 0.54815 -0.00007 0.00000 0.02324 0.02332 0.57148 D19 1.58614 0.00027 0.00000 0.02028 0.02049 1.60663 D20 -0.32016 -0.00049 0.00000 -0.00007 0.00008 -0.32007 D21 -2.95035 0.00009 0.00000 0.01009 0.00992 -2.94043 D22 0.15757 -0.00006 0.00000 -0.08808 -0.08789 0.06968 D23 2.28540 -0.00148 0.00000 -0.11459 -0.11447 2.17092 D24 -1.99694 -0.00086 0.00000 -0.10298 -0.10284 -2.09978 D25 2.33282 0.00009 0.00000 -0.09207 -0.09198 2.24084 D26 -1.82254 -0.00133 0.00000 -0.11858 -0.11856 -1.94109 D27 0.17832 -0.00071 0.00000 -0.10697 -0.10693 0.07139 D28 -1.93524 0.00039 0.00000 -0.08904 -0.08894 -2.02418 D29 0.19258 -0.00103 0.00000 -0.11554 -0.11551 0.07707 D30 2.19343 -0.00041 0.00000 -0.10394 -0.10388 2.08955 D31 1.02754 0.00127 0.00000 0.06501 0.06486 1.09241 D32 -1.73364 0.00089 0.00000 0.05296 0.05307 -1.68057 D33 -0.67060 -0.00031 0.00000 0.03998 0.04019 -0.63041 D34 2.85141 -0.00069 0.00000 0.02792 0.02839 2.87980 D35 2.98533 0.00112 0.00000 0.06020 0.05986 3.04519 D36 0.22415 0.00074 0.00000 0.04815 0.04806 0.27221 D37 -1.16345 -0.00064 0.00000 0.00765 0.00829 -1.15516 D38 0.60347 -0.00221 0.00000 -0.02579 -0.02593 0.57754 D39 -3.13657 0.00194 0.00000 0.04537 0.04613 -3.09044 D40 1.59774 -0.00028 0.00000 0.01961 0.01996 1.61771 D41 -2.91852 -0.00185 0.00000 -0.01383 -0.01426 -2.93278 D42 -0.37538 0.00230 0.00000 0.05733 0.05780 -0.31757 Item Value Threshold Converged? Maximum Force 0.006320 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.167071 0.001800 NO RMS Displacement 0.051520 0.001200 NO Predicted change in Energy=-1.342742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158999 3.004653 1.692514 2 6 0 -0.101989 1.663214 1.899745 3 6 0 -0.009555 0.740178 0.877560 4 6 0 -1.605095 1.308531 -0.434334 5 6 0 -2.114372 2.454712 0.147522 6 6 0 -1.352145 3.596511 0.291862 7 1 0 -0.004769 3.702306 2.492469 8 1 0 -0.702038 1.400191 2.753364 9 1 0 -2.973112 2.346706 0.787454 10 1 0 -0.614195 3.819364 -0.456657 11 1 0 -1.759543 4.456188 0.789976 12 1 0 0.930409 3.287696 1.000983 13 1 0 -0.262926 -0.287677 1.057245 14 1 0 0.724605 0.895503 0.108754 15 1 0 -0.917453 1.397573 -1.254594 16 1 0 -2.202058 0.415648 -0.446321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382215 0.000000 3 C 2.412552 1.380363 0.000000 4 C 3.242274 2.798759 2.142390 0.000000 5 C 2.803150 2.783243 2.811198 1.382624 0.000000 6 C 2.143753 2.808169 3.210019 2.413751 1.380409 7 H 1.073996 2.125716 3.373745 4.105773 3.392004 8 H 2.107388 1.076060 2.105657 3.314413 3.145968 9 H 3.325980 3.153997 3.372198 2.107616 1.076389 10 H 2.424978 3.234806 3.409855 2.699383 2.116091 11 H 2.569500 3.432168 4.108389 3.380908 2.131797 12 H 1.073966 2.124279 2.718200 3.522216 3.270007 13 H 3.379501 2.131123 1.073765 2.564001 3.431638 14 H 2.697539 2.116668 1.074327 2.427558 3.239201 15 H 3.525181 3.268853 2.408844 1.074061 2.125109 16 H 4.105137 3.386848 2.581676 1.074127 2.125587 6 7 8 9 10 6 C 0.000000 7 H 2.582496 0.000000 8 H 3.362358 2.419500 0.000000 9 H 2.105981 3.681818 3.149360 0.000000 10 H 1.074484 3.013710 4.020491 3.046477 0.000000 11 H 1.073842 2.558526 3.783164 2.433654 1.808718 12 H 2.410035 1.808588 3.049328 4.021011 2.189334 13 H 4.105986 4.248114 2.432805 3.789178 4.391250 14 H 3.412017 3.753961 3.046963 4.029855 3.265125 15 H 2.723198 4.492801 4.013744 3.049024 2.567828 16 H 3.374189 4.926123 3.668429 2.417791 3.755889 11 12 13 14 15 11 H 0.000000 12 H 2.940363 0.000000 13 H 4.981521 3.769683 0.000000 14 H 4.394716 2.561448 1.809632 0.000000 15 H 3.774190 3.474879 2.934804 2.192521 0.000000 16 H 4.248555 4.489510 2.552569 3.017238 1.807676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111409 1.181282 0.146539 2 6 0 -1.389017 -0.050810 -0.415068 3 6 0 -1.032409 -1.229162 0.209206 4 6 0 1.108557 -1.181786 0.147127 5 6 0 1.392364 0.050884 -0.411111 6 6 0 1.030877 1.229918 0.209159 7 1 0 -1.330199 2.074083 -0.408892 8 1 0 -1.564739 -0.084607 -1.476145 9 1 0 1.580081 0.084337 -1.470477 10 1 0 1.029093 1.265670 1.283046 11 1 0 1.222737 2.171272 -0.270610 12 1 0 -1.158961 1.293507 1.213566 13 1 0 -1.219686 -2.170400 -0.272424 14 1 0 -1.035306 -1.264013 1.282964 15 1 0 1.155859 -1.298093 1.213824 16 1 0 1.327340 -2.073708 -0.409970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348848 3.7508679 2.3775128 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7511169538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 -0.000191 0.000477 0.026774 Ang= -3.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602633450 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556279 -0.000282421 -0.000157591 2 6 0.000447931 0.000780584 0.000064527 3 6 -0.000713700 -0.000105258 -0.000389359 4 6 0.000370746 -0.000003807 0.000172459 5 6 -0.000200910 -0.000399663 0.000075718 6 6 0.000211315 0.000143462 -0.000483443 7 1 0.000269357 0.000220601 -0.000111265 8 1 -0.000124902 -0.000054290 0.000129305 9 1 0.000229872 -0.000063056 0.000291684 10 1 0.000034663 0.000300953 0.000166018 11 1 -0.000312298 -0.000320568 0.000197742 12 1 0.000139145 -0.000375751 0.000006224 13 1 -0.000011512 0.000062062 0.000316328 14 1 0.000069140 -0.000368771 -0.000036056 15 1 0.000092462 0.000464179 0.000142184 16 1 0.000054969 0.000001743 -0.000384472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780584 RMS 0.000290240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384542 RMS 0.000142164 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 21 22 26 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18518 0.00263 0.01258 0.01500 0.01658 Eigenvalues --- 0.02545 0.02971 0.03366 0.04136 0.04598 Eigenvalues --- 0.04948 0.05245 0.05578 0.05822 0.06180 Eigenvalues --- 0.06461 0.06838 0.07198 0.07459 0.07736 Eigenvalues --- 0.08404 0.09600 0.10134 0.11932 0.14479 Eigenvalues --- 0.15458 0.17807 0.25020 0.28206 0.33265 Eigenvalues --- 0.34921 0.35104 0.35254 0.35527 0.35747 Eigenvalues --- 0.35902 0.35943 0.36070 0.36975 0.39967 Eigenvalues --- 0.43755 0.459611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.56850 -0.56015 -0.24384 -0.23139 0.21466 R1 D35 A25 D36 D6 1 0.20259 -0.10981 0.10578 -0.10377 -0.09643 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05259 0.20259 -0.00021 -0.18518 2 R2 -0.58394 -0.56015 -0.00099 0.00263 3 R3 0.00454 -0.00271 -0.00001 0.01258 4 R4 0.00341 -0.00070 -0.00012 0.01500 5 R5 -0.05185 -0.23139 -0.00038 0.01658 6 R6 0.00000 -0.00240 -0.00013 0.02545 7 R7 0.58395 0.56850 -0.00010 0.02971 8 R8 -0.00454 0.00182 0.00017 0.03366 9 R9 -0.00341 0.00526 -0.00035 0.04136 10 R10 -0.05283 -0.24384 0.00005 0.04598 11 R11 -0.00341 0.00230 -0.00006 0.04948 12 R12 -0.00454 0.00080 0.00024 0.05245 13 R13 0.05212 0.21466 -0.00008 0.05578 14 R14 0.00000 -0.00144 0.00012 0.05822 15 R15 0.00341 -0.00394 0.00005 0.06180 16 R16 0.00454 -0.00330 0.00003 0.06461 17 A1 0.10984 0.08776 -0.00001 0.06838 18 A2 -0.04371 -0.01853 -0.00013 0.07198 19 A3 -0.01490 -0.05727 0.00010 0.07459 20 A4 0.04216 -0.00090 0.00012 0.07736 21 A5 -0.00028 0.06952 -0.00010 0.08404 22 A6 -0.02022 -0.00481 0.00001 0.09600 23 A7 -0.00375 0.00268 0.00002 0.10134 24 A8 -0.00599 -0.01346 -0.00006 0.11932 25 A9 0.00972 0.01135 -0.00010 0.14479 26 A10 -0.11026 -0.07514 0.00018 0.15458 27 A11 0.04417 0.04244 -0.00002 0.17807 28 A12 0.01336 0.00076 0.00014 0.25020 29 A13 -0.04235 0.00554 0.00010 0.28206 30 A14 0.00084 0.00102 -0.00011 0.33265 31 A15 0.02027 -0.00897 0.00000 0.34921 32 A16 -0.11008 -0.09376 0.00000 0.35104 33 A17 0.00065 -0.04300 -0.00003 0.35254 34 A18 -0.04232 -0.00310 0.00003 0.35527 35 A19 0.01497 0.04467 -0.00005 0.35747 36 A20 0.04431 0.03547 0.00000 0.35902 37 A21 0.02032 -0.00797 -0.00002 0.35943 38 A22 0.00378 0.00530 0.00000 0.36070 39 A23 0.00586 -0.01429 0.00013 0.36975 40 A24 -0.00961 0.00661 0.00003 0.39967 41 A25 0.11044 0.10578 0.00026 0.43755 42 A26 -0.00098 0.03289 -0.00032 0.45961 43 A27 0.04231 -0.02275 0.000001000.00000 44 A28 -0.01309 -0.03015 0.000001000.00000 45 A29 -0.04513 -0.03325 0.000001000.00000 46 A30 -0.02031 0.00409 0.000001000.00000 47 D1 0.05656 0.02445 0.000001000.00000 48 D2 0.05459 0.02048 0.000001000.00000 49 D3 0.16489 0.07588 0.000001000.00000 50 D4 0.16292 0.07190 0.000001000.00000 51 D5 -0.00430 -0.09245 0.000001000.00000 52 D6 -0.00627 -0.09643 0.000001000.00000 53 D7 0.00305 0.00189 0.000001000.00000 54 D8 -0.00157 0.00607 0.000001000.00000 55 D9 0.01433 -0.00268 0.000001000.00000 56 D10 -0.01165 -0.01318 0.000001000.00000 57 D11 -0.01628 -0.00900 0.000001000.00000 58 D12 -0.00037 -0.01775 0.000001000.00000 59 D13 0.00449 -0.02427 0.000001000.00000 60 D14 -0.00013 -0.02009 0.000001000.00000 61 D15 0.01577 -0.02884 0.000001000.00000 62 D16 0.05479 0.06350 0.000001000.00000 63 D17 0.16455 0.08979 0.000001000.00000 64 D18 -0.00512 0.02048 0.000001000.00000 65 D19 0.05359 0.06247 0.000001000.00000 66 D20 0.16334 0.08876 0.000001000.00000 67 D21 -0.00633 0.01945 0.000001000.00000 68 D22 -0.00301 -0.01124 0.000001000.00000 69 D23 -0.00459 0.00803 0.000001000.00000 70 D24 0.01173 -0.01048 0.000001000.00000 71 D25 -0.01395 0.00882 0.000001000.00000 72 D26 -0.01554 0.02809 0.000001000.00000 73 D27 0.00078 0.00958 0.000001000.00000 74 D28 0.00174 0.00055 0.000001000.00000 75 D29 0.00015 0.01982 0.000001000.00000 76 D30 0.01647 0.00131 0.000001000.00000 77 D31 -0.05619 -0.05742 0.000001000.00000 78 D32 -0.05428 -0.05139 0.000001000.00000 79 D33 0.00451 0.03564 0.000001000.00000 80 D34 0.00643 0.04168 0.000001000.00000 81 D35 -0.16460 -0.10981 0.000001000.00000 82 D36 -0.16269 -0.10377 0.000001000.00000 83 D37 -0.05445 -0.03747 0.000001000.00000 84 D38 0.00523 0.05401 0.000001000.00000 85 D39 -0.16432 -0.06842 0.000001000.00000 86 D40 -0.05326 -0.04771 0.000001000.00000 87 D41 0.00642 0.04377 0.000001000.00000 88 D42 -0.16313 -0.07865 0.000001000.00000 RFO step: Lambda0=2.405506899D-07 Lambda=-3.44057213D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04216928 RMS(Int)= 0.00070278 Iteration 2 RMS(Cart)= 0.00092698 RMS(Int)= 0.00022579 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61201 -0.00038 0.00000 -0.00335 -0.00337 2.60864 R2 4.05111 -0.00013 0.00000 -0.00305 -0.00301 4.04810 R3 2.02956 0.00002 0.00000 -0.00021 -0.00021 2.02935 R4 2.02950 0.00000 0.00000 0.00042 0.00042 2.02992 R5 2.60851 0.00021 0.00000 0.00206 0.00208 2.61059 R6 2.03346 0.00019 0.00000 0.00189 0.00189 2.03535 R7 4.04853 -0.00031 0.00000 -0.00210 -0.00214 4.04639 R8 2.02912 0.00000 0.00000 0.00019 0.00019 2.02932 R9 2.03018 0.00002 0.00000 -0.00009 -0.00009 2.03009 R10 2.61278 -0.00019 0.00000 -0.00339 -0.00343 2.60935 R11 2.02968 -0.00001 0.00000 0.00020 0.00020 2.02988 R12 2.02981 -0.00003 0.00000 -0.00057 -0.00057 2.02924 R13 2.60859 -0.00003 0.00000 0.00218 0.00221 2.61080 R14 2.03408 0.00000 0.00000 -0.00012 -0.00012 2.03396 R15 2.03048 -0.00003 0.00000 -0.00065 -0.00065 2.02983 R16 2.02927 -0.00005 0.00000 -0.00008 -0.00008 2.02919 A1 1.80575 0.00000 0.00000 -0.00281 -0.00354 1.80221 A2 2.08284 0.00001 0.00000 0.00614 0.00626 2.08910 A3 2.08052 -0.00007 0.00000 -0.00564 -0.00561 2.07491 A4 1.77197 -0.00001 0.00000 -0.00992 -0.00955 1.76242 A5 1.58365 0.00016 0.00000 0.01123 0.01143 1.59508 A6 2.00197 -0.00001 0.00000 0.00020 0.00018 2.00214 A7 2.12386 0.00001 0.00000 0.00061 0.00023 2.12409 A8 2.05042 0.00000 0.00000 0.00001 0.00015 2.05057 A9 2.05029 -0.00002 0.00000 -0.00062 -0.00045 2.04984 A10 1.79896 -0.00002 0.00000 0.00396 0.00317 1.80213 A11 2.09483 -0.00001 0.00000 -0.00655 -0.00651 2.08833 A12 2.07032 -0.00004 0.00000 0.00414 0.00422 2.07455 A13 1.75248 0.00014 0.00000 0.01305 0.01351 1.76598 A14 1.60318 0.00004 0.00000 -0.00904 -0.00889 1.59429 A15 2.00358 -0.00003 0.00000 -0.00164 -0.00167 2.00191 A16 1.80960 -0.00003 0.00000 -0.00604 -0.00692 1.80268 A17 1.58363 0.00016 0.00000 0.01080 0.01104 1.59467 A18 1.77237 -0.00001 0.00000 -0.00898 -0.00855 1.76382 A19 2.08115 -0.00008 0.00000 -0.00753 -0.00749 2.07366 A20 2.08185 -0.00003 0.00000 0.00726 0.00739 2.08924 A21 2.00007 0.00005 0.00000 0.00244 0.00240 2.00247 A22 2.12505 -0.00003 0.00000 -0.00373 -0.00417 2.12089 A23 2.04978 0.00003 0.00000 0.00235 0.00252 2.05229 A24 2.05032 0.00000 0.00000 0.00151 0.00171 2.05202 A25 1.80204 -0.00009 0.00000 0.00060 -0.00007 1.80197 A26 1.59909 0.00006 0.00000 -0.00416 -0.00405 1.59504 A27 1.75726 0.00000 0.00000 0.01053 0.01093 1.76818 A28 2.06911 0.00008 0.00000 0.00407 0.00413 2.07324 A29 2.09578 -0.00009 0.00000 -0.00910 -0.00902 2.08676 A30 2.00166 0.00004 0.00000 0.00185 0.00180 2.00346 D1 1.10145 0.00005 0.00000 0.03243 0.03222 1.13367 D2 -1.66980 0.00008 0.00000 0.03256 0.03254 -1.63726 D3 3.05151 0.00005 0.00000 0.02109 0.02084 3.07235 D4 0.28026 0.00007 0.00000 0.02122 0.02116 0.30142 D5 -0.61885 -0.00012 0.00000 0.02258 0.02258 -0.59627 D6 2.89308 -0.00009 0.00000 0.02272 0.02290 2.91598 D7 0.06430 -0.00013 0.00000 -0.06235 -0.06231 0.00199 D8 -2.02764 -0.00022 0.00000 -0.06549 -0.06544 -2.09308 D9 2.23967 -0.00027 0.00000 -0.06773 -0.06770 2.17197 D10 -2.10449 -0.00014 0.00000 -0.06375 -0.06376 -2.16825 D11 2.08675 -0.00023 0.00000 -0.06689 -0.06688 2.01987 D12 0.07087 -0.00028 0.00000 -0.06913 -0.06914 0.00174 D13 2.16430 -0.00016 0.00000 -0.06545 -0.06546 2.09884 D14 0.07236 -0.00025 0.00000 -0.06859 -0.06858 0.00378 D15 -1.94352 -0.00030 0.00000 -0.07084 -0.07084 -2.01436 D16 -1.16465 0.00007 0.00000 0.03053 0.03083 -1.13381 D17 -3.09135 -0.00008 0.00000 0.01454 0.01485 -3.07650 D18 0.57148 0.00010 0.00000 0.02352 0.02355 0.59503 D19 1.60663 0.00005 0.00000 0.03053 0.03063 1.63727 D20 -0.32007 -0.00011 0.00000 0.01454 0.01465 -0.30542 D21 -2.94043 0.00008 0.00000 0.02351 0.02335 -2.91708 D22 0.06968 -0.00025 0.00000 -0.07208 -0.07203 -0.00235 D23 2.17092 -0.00029 0.00000 -0.07774 -0.07776 2.09317 D24 -2.09978 -0.00021 0.00000 -0.07373 -0.07374 -2.17352 D25 2.24084 -0.00022 0.00000 -0.07243 -0.07235 2.16849 D26 -1.94109 -0.00026 0.00000 -0.07809 -0.07808 -2.01917 D27 0.07139 -0.00017 0.00000 -0.07408 -0.07406 -0.00267 D28 -2.02418 -0.00023 0.00000 -0.07448 -0.07441 -2.09859 D29 0.07707 -0.00026 0.00000 -0.08014 -0.08014 -0.00307 D30 2.08955 -0.00018 0.00000 -0.07613 -0.07612 2.01343 D31 1.09241 0.00025 0.00000 0.04493 0.04473 1.13713 D32 -1.68057 0.00024 0.00000 0.04414 0.04412 -1.63645 D33 -0.63041 0.00011 0.00000 0.03819 0.03821 -0.59220 D34 2.87980 0.00010 0.00000 0.03740 0.03761 2.91740 D35 3.04519 0.00020 0.00000 0.03304 0.03276 3.07795 D36 0.27221 0.00020 0.00000 0.03225 0.03216 0.30437 D37 -1.15516 -0.00011 0.00000 0.01791 0.01821 -1.13696 D38 0.57754 -0.00006 0.00000 0.01466 0.01471 0.59225 D39 -3.09044 0.00000 0.00000 0.00864 0.00891 -3.08153 D40 1.61771 -0.00010 0.00000 0.01886 0.01897 1.63668 D41 -2.93278 -0.00005 0.00000 0.01562 0.01548 -2.91730 D42 -0.31757 0.00001 0.00000 0.00960 0.00968 -0.30790 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.122455 0.001800 NO RMS Displacement 0.042211 0.001200 NO Predicted change in Energy=-1.904522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176416 3.002961 1.665733 2 6 0 -0.104317 1.672217 1.902177 3 6 0 -0.031529 0.725517 0.898729 4 6 0 -1.580798 1.322997 -0.453222 5 6 0 -2.114228 2.444175 0.150966 6 6 0 -1.373419 3.599118 0.312417 7 1 0 0.048065 3.721816 2.453136 8 1 0 -0.705023 1.436449 2.764512 9 1 0 -2.968444 2.306637 0.791176 10 1 0 -0.652276 3.860448 -0.439536 11 1 0 -1.800594 4.433682 0.835933 12 1 0 0.935457 3.253574 0.948151 13 1 0 -0.314773 -0.289671 1.104537 14 1 0 0.714168 0.837205 0.133525 15 1 0 -0.871561 1.452015 -1.249569 16 1 0 -2.162382 0.422160 -0.511122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380433 0.000000 3 C 2.412112 1.381465 0.000000 4 C 3.224910 2.801758 2.141258 0.000000 5 C 2.802465 2.775320 2.801887 1.380807 0.000000 6 C 2.142161 2.801946 3.225214 2.410380 1.381578 7 H 1.073885 2.127823 3.376436 4.105416 3.407032 8 H 2.106706 1.077059 2.107169 3.336715 3.135601 9 H 3.337643 3.136883 3.337211 2.107519 1.076323 10 H 2.419540 3.251497 3.464689 2.702035 2.119393 11 H 2.577614 3.411732 4.109017 3.374402 2.127366 12 H 1.074185 2.119430 2.707134 3.467349 3.254414 13 H 3.376038 2.128268 1.073867 2.574904 3.408995 14 H 2.706906 2.120211 1.074280 2.418085 3.253073 15 H 3.464488 3.251254 2.418396 1.074166 2.118986 16 H 4.107214 3.409147 2.572983 1.073825 2.128196 6 7 8 9 10 6 C 0.000000 7 H 2.572616 0.000000 8 H 3.337163 2.426314 0.000000 9 H 2.108038 3.723463 3.126397 0.000000 10 H 1.074139 2.979471 4.018019 3.048544 0.000000 11 H 1.073800 2.557272 3.728686 2.426973 1.809435 12 H 2.419600 1.808783 3.048325 4.020171 2.194281 13 H 4.107415 4.247634 2.426376 3.725719 4.440896 14 H 3.466725 3.761020 3.048818 4.019126 3.366833 15 H 2.702168 4.439340 4.017565 3.048269 2.550449 16 H 3.375461 4.955868 3.725917 2.428367 3.755978 11 12 13 14 15 11 H 0.000000 12 H 2.981815 0.000000 13 H 4.958818 3.760600 0.000000 14 H 4.444328 2.559575 1.808711 0.000000 15 H 3.755365 3.367626 2.980822 2.192140 0.000000 16 H 4.247088 4.443308 2.555527 2.976974 1.808902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069554 1.207379 0.178548 2 6 0 -1.387885 0.002266 -0.414717 3 6 0 -1.072290 -1.204731 0.178580 4 6 0 1.068968 -1.206491 0.179112 5 6 0 1.387431 -0.002144 -0.416505 6 6 0 1.072604 1.203886 0.179426 7 1 0 -1.272374 2.125638 -0.340003 8 1 0 -1.563241 0.002266 -1.477405 9 1 0 1.563153 -0.002283 -1.478386 10 1 0 1.098314 1.273674 1.250987 11 1 0 1.284892 2.121252 -0.336734 12 1 0 -1.095953 1.281304 1.249862 13 1 0 -1.281193 -2.121987 -0.339293 14 1 0 -1.097852 -1.278270 1.250035 15 1 0 1.094287 -1.276771 1.250677 16 1 0 1.274330 -2.125823 -0.336403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5377441 3.7585948 2.3822152 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8724401001 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.000029 -0.000554 0.015851 Ang= 1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602790872 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208780 0.000783554 -0.000101223 2 6 0.000195155 -0.000940394 0.000651512 3 6 -0.000093962 0.000162758 0.000009643 4 6 0.000069799 -0.000663263 0.000259572 5 6 0.000122027 0.000844025 -0.000768364 6 6 -0.000710386 -0.000446576 0.000140234 7 1 0.000062214 -0.000031716 0.000048082 8 1 0.000301417 0.000121005 -0.000401184 9 1 0.000033978 0.000031998 -0.000061520 10 1 -0.000010892 0.000167245 -0.000006279 11 1 0.000352308 0.000136771 0.000287560 12 1 0.000028253 0.000026053 -0.000012035 13 1 -0.000137776 -0.000007897 -0.000066084 14 1 0.000068414 -0.000048037 0.000101634 15 1 -0.000083676 -0.000043717 -0.000116115 16 1 0.000011907 -0.000091811 0.000034568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940394 RMS 0.000329501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678493 RMS 0.000156131 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18434 0.00290 0.00782 0.01534 0.01674 Eigenvalues --- 0.02225 0.02993 0.03457 0.03922 0.04509 Eigenvalues --- 0.04971 0.05194 0.05616 0.05843 0.06229 Eigenvalues --- 0.06632 0.06814 0.07196 0.07454 0.07778 Eigenvalues --- 0.08389 0.09621 0.10113 0.12006 0.13613 Eigenvalues --- 0.15143 0.17647 0.24581 0.28235 0.33289 Eigenvalues --- 0.34921 0.35103 0.35255 0.35528 0.35748 Eigenvalues --- 0.35902 0.35943 0.36069 0.36823 0.40007 Eigenvalues --- 0.43779 0.460251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.56487 -0.56290 0.24131 0.23207 -0.21341 R1 A25 D35 D5 D36 1 -0.20752 -0.10580 0.10079 0.10076 0.09848 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05243 -0.20752 0.00000 -0.18434 2 R2 -0.58390 0.56487 -0.00001 0.00290 3 R3 0.00453 0.00258 0.00024 0.00782 4 R4 0.00341 0.00030 -0.00020 0.01534 5 R5 -0.05240 0.23207 0.00007 0.01674 6 R6 0.00000 0.00413 -0.00001 0.02225 7 R7 0.58371 -0.56290 -0.00003 0.02993 8 R8 -0.00455 -0.00188 0.00000 0.03457 9 R9 -0.00342 -0.00486 0.00034 0.03922 10 R10 -0.05236 0.24131 -0.00003 0.04509 11 R11 -0.00342 -0.00232 0.00004 0.04971 12 R12 -0.00455 -0.00086 0.00000 0.05194 13 R13 0.05230 -0.21341 0.00004 0.05616 14 R14 0.00000 0.00166 -0.00020 0.05843 15 R15 0.00341 0.00370 0.00022 0.06229 16 R16 0.00453 0.00337 -0.00013 0.06632 17 A1 0.11032 -0.08762 -0.00005 0.06814 18 A2 -0.04416 0.02407 0.00000 0.07196 19 A3 -0.01416 0.06026 -0.00003 0.07454 20 A4 0.04213 -0.00818 -0.00028 0.07778 21 A5 -0.00063 -0.07607 0.00010 0.08389 22 A6 -0.02032 0.00329 0.00005 0.09621 23 A7 -0.00008 -0.00740 -0.00004 0.10113 24 A8 -0.00783 0.02019 0.00004 0.12006 25 A9 0.00789 -0.00882 0.00063 0.13613 26 A10 -0.11010 0.07655 -0.00037 0.15143 27 A11 0.04452 -0.04274 -0.00014 0.17647 28 A12 0.01413 -0.00636 0.00019 0.24581 29 A13 -0.04221 -0.00311 0.00001 0.28235 30 A14 0.00043 0.00184 0.00028 0.33289 31 A15 0.02043 0.01098 0.00000 0.34921 32 A16 -0.11015 0.09323 -0.00001 0.35103 33 A17 0.00030 0.04658 0.00005 0.35255 34 A18 -0.04205 0.00224 -0.00004 0.35528 35 A19 0.01425 -0.04063 0.00009 0.35748 36 A20 0.04426 -0.04109 0.00000 0.35902 37 A21 0.02039 0.00967 0.00004 0.35943 38 A22 0.00004 0.00660 0.00005 0.36069 39 A23 0.00788 0.00882 -0.00055 0.36823 40 A24 -0.00795 -0.01373 -0.00018 0.40007 41 A25 0.11016 -0.10580 -0.00039 0.43779 42 A26 -0.00030 -0.02617 0.00075 0.46025 43 A27 0.04226 0.02980 0.000001000.00000 44 A28 -0.01430 0.03532 0.000001000.00000 45 A29 -0.04466 0.01939 0.000001000.00000 46 A30 -0.02060 -0.00076 0.000001000.00000 47 D1 0.05563 -0.02217 0.000001000.00000 48 D2 0.05409 -0.03261 0.000001000.00000 49 D3 0.16464 -0.08249 0.000001000.00000 50 D4 0.16309 -0.09293 0.000001000.00000 51 D5 -0.00479 0.10076 0.000001000.00000 52 D6 -0.00634 0.09032 0.000001000.00000 53 D7 -0.00015 -0.00630 0.000001000.00000 54 D8 -0.00326 -0.01820 0.000001000.00000 55 D9 0.01278 -0.01496 0.000001000.00000 56 D10 -0.01282 0.00531 0.000001000.00000 57 D11 -0.01593 -0.00658 0.000001000.00000 58 D12 0.00011 -0.00335 0.000001000.00000 59 D13 0.00313 0.02016 0.000001000.00000 60 D14 0.00002 0.00826 0.000001000.00000 61 D15 0.01606 0.01149 0.000001000.00000 62 D16 0.05587 -0.06524 0.000001000.00000 63 D17 0.16467 -0.09488 0.000001000.00000 64 D18 -0.00459 -0.01952 0.000001000.00000 65 D19 0.05424 -0.04894 0.000001000.00000 66 D20 0.16304 -0.07858 0.000001000.00000 67 D21 -0.00622 -0.00322 0.000001000.00000 68 D22 -0.00005 0.01430 0.000001000.00000 69 D23 -0.00323 0.00069 0.000001000.00000 70 D24 0.01273 0.02150 0.000001000.00000 71 D25 -0.01283 -0.00346 0.000001000.00000 72 D26 -0.01601 -0.01708 0.000001000.00000 73 D27 -0.00006 0.00373 0.000001000.00000 74 D28 0.00315 0.00786 0.000001000.00000 75 D29 -0.00002 -0.00576 0.000001000.00000 76 D30 0.01593 0.01505 0.000001000.00000 77 D31 -0.05599 0.05192 0.000001000.00000 78 D32 -0.05432 0.04961 0.000001000.00000 79 D33 0.00450 -0.04554 0.000001000.00000 80 D34 0.00617 -0.04785 0.000001000.00000 81 D35 -0.16483 0.10079 0.000001000.00000 82 D36 -0.16316 0.09848 0.000001000.00000 83 D37 -0.05579 0.04473 0.000001000.00000 84 D38 0.00463 -0.03766 0.000001000.00000 85 D39 -0.16443 0.07267 0.000001000.00000 86 D40 -0.05427 0.05158 0.000001000.00000 87 D41 0.00615 -0.03081 0.000001000.00000 88 D42 -0.16291 0.07952 0.000001000.00000 RFO step: Lambda0=6.809719455D-12 Lambda=-2.28578338D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00325959 RMS(Int)= 0.00000946 Iteration 2 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60864 0.00068 0.00000 0.00249 0.00250 2.61114 R2 4.04810 0.00014 0.00000 -0.00225 -0.00225 4.04584 R3 2.02935 0.00001 0.00000 0.00003 0.00003 2.02938 R4 2.02992 0.00003 0.00000 0.00022 0.00022 2.03014 R5 2.61059 -0.00001 0.00000 0.00051 0.00051 2.61110 R6 2.03535 -0.00052 0.00000 -0.00256 -0.00256 2.03279 R7 4.04639 0.00014 0.00000 -0.00264 -0.00264 4.04375 R8 2.02932 0.00003 0.00000 0.00007 0.00007 2.02939 R9 2.03009 -0.00003 0.00000 -0.00002 -0.00002 2.03007 R10 2.60935 0.00053 0.00000 0.00180 0.00180 2.61114 R11 2.02988 0.00003 0.00000 0.00010 0.00010 2.02998 R12 2.02924 0.00007 0.00000 0.00031 0.00031 2.02954 R13 2.61080 -0.00014 0.00000 -0.00051 -0.00052 2.61029 R14 2.03396 -0.00007 0.00000 0.00088 0.00088 2.03483 R15 2.02983 0.00004 0.00000 0.00017 0.00017 2.03000 R16 2.02919 0.00011 0.00000 0.00038 0.00038 2.02956 A1 1.80221 -0.00002 0.00000 0.00132 0.00132 1.80353 A2 2.08910 -0.00005 0.00000 0.00080 0.00079 2.08989 A3 2.07491 0.00003 0.00000 -0.00122 -0.00122 2.07369 A4 1.76242 0.00011 0.00000 0.00144 0.00144 1.76386 A5 1.59508 -0.00004 0.00000 -0.00069 -0.00069 1.59439 A6 2.00214 -0.00001 0.00000 -0.00075 -0.00075 2.00140 A7 2.12409 0.00014 0.00000 -0.00199 -0.00199 2.12210 A8 2.05057 -0.00013 0.00000 -0.00024 -0.00024 2.05033 A9 2.04984 -0.00005 0.00000 0.00081 0.00081 2.05065 A10 1.80213 0.00013 0.00000 0.00236 0.00236 1.80448 A11 2.08833 -0.00006 0.00000 0.00078 0.00078 2.08911 A12 2.07455 0.00003 0.00000 -0.00103 -0.00103 2.07352 A13 1.76598 -0.00005 0.00000 -0.00262 -0.00262 1.76336 A14 1.59429 -0.00006 0.00000 0.00114 0.00115 1.59544 A15 2.00191 0.00001 0.00000 -0.00029 -0.00029 2.00162 A16 1.80268 -0.00006 0.00000 0.00112 0.00111 1.80379 A17 1.59467 0.00004 0.00000 -0.00003 -0.00002 1.59465 A18 1.76382 0.00002 0.00000 0.00021 0.00021 1.76403 A19 2.07366 -0.00005 0.00000 0.00245 0.00245 2.07611 A20 2.08924 0.00008 0.00000 -0.00211 -0.00211 2.08713 A21 2.00247 -0.00004 0.00000 -0.00092 -0.00092 2.00154 A22 2.12089 0.00034 0.00000 0.00324 0.00323 2.12411 A23 2.05229 -0.00021 0.00000 -0.00273 -0.00273 2.04956 A24 2.05202 -0.00019 0.00000 -0.00166 -0.00166 2.05036 A25 1.80197 0.00009 0.00000 0.00203 0.00202 1.80399 A26 1.59504 -0.00009 0.00000 0.00093 0.00093 1.59597 A27 1.76818 -0.00023 0.00000 -0.00420 -0.00420 1.76399 A28 2.07324 -0.00001 0.00000 0.00208 0.00208 2.07532 A29 2.08676 0.00021 0.00000 0.00045 0.00045 2.08721 A30 2.00346 -0.00010 0.00000 -0.00195 -0.00195 2.00151 D1 1.13367 -0.00015 0.00000 -0.00144 -0.00144 1.13223 D2 -1.63726 -0.00001 0.00000 0.00267 0.00266 -1.63460 D3 3.07235 -0.00005 0.00000 0.00166 0.00166 3.07401 D4 0.30142 0.00009 0.00000 0.00576 0.00576 0.30717 D5 -0.59627 -0.00010 0.00000 -0.00101 -0.00101 -0.59728 D6 2.91598 0.00004 0.00000 0.00310 0.00310 2.91907 D7 0.00199 -0.00009 0.00000 -0.00317 -0.00317 -0.00118 D8 -2.09308 -0.00007 0.00000 -0.00594 -0.00594 -2.09901 D9 2.17197 0.00009 0.00000 -0.00363 -0.00363 2.16834 D10 -2.16825 -0.00007 0.00000 -0.00517 -0.00517 -2.17342 D11 2.01987 -0.00005 0.00000 -0.00794 -0.00794 2.01194 D12 0.00174 0.00010 0.00000 -0.00563 -0.00563 -0.00390 D13 2.09884 -0.00007 0.00000 -0.00442 -0.00442 2.09442 D14 0.00378 -0.00005 0.00000 -0.00719 -0.00719 -0.00341 D15 -2.01436 0.00010 0.00000 -0.00488 -0.00488 -2.01924 D16 -1.13381 0.00021 0.00000 0.00110 0.00110 -1.13271 D17 -3.07650 0.00021 0.00000 0.00233 0.00233 -3.07417 D18 0.59503 0.00023 0.00000 0.00353 0.00353 0.59855 D19 1.63727 0.00005 0.00000 -0.00321 -0.00321 1.63405 D20 -0.30542 0.00005 0.00000 -0.00198 -0.00198 -0.30740 D21 -2.91708 0.00007 0.00000 -0.00078 -0.00079 -2.91786 D22 -0.00235 0.00011 0.00000 0.00383 0.00384 0.00148 D23 2.09317 0.00006 0.00000 0.00656 0.00656 2.09973 D24 -2.17352 0.00004 0.00000 0.00563 0.00563 -2.16789 D25 2.16849 0.00008 0.00000 0.00454 0.00454 2.17303 D26 -2.01917 0.00003 0.00000 0.00726 0.00726 -2.01191 D27 -0.00267 0.00001 0.00000 0.00633 0.00633 0.00366 D28 -2.09859 0.00007 0.00000 0.00419 0.00419 -2.09440 D29 -0.00307 0.00003 0.00000 0.00691 0.00691 0.00384 D30 2.01343 0.00000 0.00000 0.00598 0.00598 2.01941 D31 1.13713 -0.00019 0.00000 -0.00664 -0.00664 1.13049 D32 -1.63645 0.00001 0.00000 -0.00270 -0.00270 -1.63914 D33 -0.59220 -0.00018 0.00000 -0.00808 -0.00808 -0.60028 D34 2.91740 0.00002 0.00000 -0.00413 -0.00413 2.91327 D35 3.07795 -0.00016 0.00000 -0.00660 -0.00661 3.07134 D36 0.30437 0.00003 0.00000 -0.00266 -0.00266 0.30171 D37 -1.13696 0.00024 0.00000 0.00636 0.00637 -1.13059 D38 0.59225 0.00018 0.00000 0.00936 0.00936 0.60161 D39 -3.08153 0.00037 0.00000 0.00995 0.00996 -3.07157 D40 1.63668 0.00004 0.00000 0.00220 0.00220 1.63888 D41 -2.91730 -0.00002 0.00000 0.00519 0.00519 -2.91211 D42 -0.30790 0.00017 0.00000 0.00579 0.00579 -0.30211 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.015049 0.001800 NO RMS Displacement 0.003259 0.001200 NO Predicted change in Energy=-1.144764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175881 3.003676 1.665608 2 6 0 -0.103861 1.671627 1.903594 3 6 0 -0.031716 0.726156 0.898570 4 6 0 -1.580171 1.320877 -0.453318 5 6 0 -2.113462 2.445274 0.147171 6 6 0 -1.373291 3.599632 0.313333 7 1 0 0.050358 3.723309 2.452775 8 1 0 -0.705240 1.436841 2.764035 9 1 0 -2.969637 2.307858 0.785569 10 1 0 -0.652700 3.866977 -0.437164 11 1 0 -1.799752 4.431535 0.842051 12 1 0 0.934309 3.253063 0.946778 13 1 0 -0.315454 -0.289390 1.102124 14 1 0 0.715098 0.838792 0.134612 15 1 0 -0.871612 1.444051 -1.251266 16 1 0 -2.163987 0.421024 -0.506932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381755 0.000000 3 C 2.412165 1.381736 0.000000 4 C 3.225737 2.803132 2.139861 0.000000 5 C 2.803311 2.778857 2.802433 1.381758 0.000000 6 C 2.140969 2.803138 3.224777 2.413147 1.381306 7 H 1.073900 2.129503 3.377161 4.108003 3.410470 8 H 2.106629 1.075704 2.106814 3.336212 3.138153 9 H 3.339598 3.141248 3.338552 2.107034 1.076787 10 H 2.419398 3.255754 3.469087 2.709813 2.120498 11 H 2.572966 3.408813 4.105969 3.376742 2.127558 12 H 1.074301 2.119961 2.705696 3.466442 3.252815 13 H 3.376864 2.129018 1.073906 2.571355 3.409275 14 H 2.705813 2.119813 1.074267 2.417917 3.252951 15 H 3.469556 3.254900 2.417145 1.074220 2.121383 16 H 4.106702 3.408630 2.571987 1.073989 2.127908 6 7 8 9 10 6 C 0.000000 7 H 2.572798 0.000000 8 H 3.336150 2.428116 0.000000 9 H 2.107132 3.728733 3.130574 0.000000 10 H 1.074230 2.977698 4.019452 3.048627 0.000000 11 H 1.073999 2.553219 3.722925 2.425247 1.808548 12 H 2.417930 1.808460 3.047820 4.019975 2.193350 13 H 4.106787 4.249686 2.427706 3.727009 4.445056 14 H 3.466344 3.759813 3.047767 4.019847 3.371602 15 H 2.710384 4.445781 4.018752 3.049028 2.565395 16 H 3.376623 4.956640 3.722774 2.424825 3.763435 11 12 13 14 15 11 H 0.000000 12 H 2.979070 0.000000 13 H 4.955594 3.759656 0.000000 14 H 4.442155 2.556632 1.808566 0.000000 15 H 3.764104 3.371242 2.975327 2.191949 0.000000 16 H 4.246954 4.442202 2.551631 2.979133 1.808549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072643 1.204634 0.178548 2 6 0 -1.389415 -0.002067 -0.415398 3 6 0 -1.068103 -1.207526 0.178590 4 6 0 1.071757 -1.205122 0.178606 5 6 0 1.389438 0.002153 -0.413696 6 6 0 1.068323 1.208022 0.178563 7 1 0 -1.280140 2.123207 -0.337621 8 1 0 -1.563084 -0.002241 -1.476991 9 1 0 1.567486 0.002042 -1.475661 10 1 0 1.095232 1.283881 1.249773 11 1 0 1.273075 2.125290 -0.341217 12 1 0 -1.098107 1.276766 1.250122 13 1 0 -1.272591 -2.126473 -0.338128 14 1 0 -1.094496 -1.279864 1.250094 15 1 0 1.097453 -1.281513 1.249798 16 1 0 1.279033 -2.121660 -0.341439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343214 3.7584585 2.3803937 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8216622112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000013 0.000056 -0.001493 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602799493 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038841 -0.000367835 -0.000085260 2 6 0.000399669 0.000489426 -0.000664078 3 6 -0.000128008 0.000121650 0.000048125 4 6 -0.000077084 -0.000062900 0.000354231 5 6 -0.000065500 -0.000129998 -0.000264646 6 6 -0.000302925 0.000124464 0.000101678 7 1 -0.000116793 -0.000083485 0.000055943 8 1 -0.000111788 -0.000161182 0.000446438 9 1 0.000307163 0.000051507 -0.000125919 10 1 0.000074466 -0.000100895 0.000037312 11 1 0.000061042 0.000011636 -0.000021237 12 1 0.000037049 -0.000014475 0.000086292 13 1 -0.000043738 0.000016272 0.000061148 14 1 0.000039125 -0.000058591 0.000047193 15 1 -0.000061833 0.000152834 -0.000014583 16 1 0.000027997 0.000011571 -0.000062637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664078 RMS 0.000194306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454775 RMS 0.000094806 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18477 0.00295 0.00886 0.01494 0.01621 Eigenvalues --- 0.02169 0.03009 0.03406 0.03921 0.04467 Eigenvalues --- 0.05007 0.05176 0.05642 0.05846 0.06202 Eigenvalues --- 0.06684 0.06807 0.07194 0.07445 0.07768 Eigenvalues --- 0.08374 0.09679 0.10101 0.12032 0.13339 Eigenvalues --- 0.15090 0.17612 0.24489 0.28240 0.33401 Eigenvalues --- 0.34921 0.35103 0.35255 0.35530 0.35748 Eigenvalues --- 0.35902 0.35943 0.36071 0.36781 0.40010 Eigenvalues --- 0.43783 0.461161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.56418 -0.56350 -0.24126 -0.23233 0.21413 R1 A25 D35 D5 D4 1 0.20775 0.10474 -0.09906 -0.09842 0.09653 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05227 0.20775 -0.00006 -0.18477 2 R2 -0.58400 -0.56350 0.00001 0.00295 3 R3 0.00453 -0.00267 -0.00005 0.00886 4 R4 0.00341 -0.00029 -0.00005 0.01494 5 R5 -0.05232 -0.23233 0.00000 0.01621 6 R6 0.00000 -0.00362 -0.00014 0.02169 7 R7 0.58381 0.56418 0.00002 0.03009 8 R8 -0.00455 0.00175 -0.00002 0.03406 9 R9 -0.00342 0.00478 0.00000 0.03921 10 R10 -0.05239 -0.24126 0.00002 0.04467 11 R11 -0.00342 0.00218 -0.00004 0.05007 12 R12 -0.00455 0.00085 0.00004 0.05176 13 R13 0.05239 0.21413 -0.00013 0.05642 14 R14 0.00000 -0.00154 0.00004 0.05846 15 R15 0.00341 -0.00370 0.00005 0.06202 16 R16 0.00453 -0.00342 -0.00004 0.06684 17 A1 0.11014 0.08670 -0.00001 0.06807 18 A2 -0.04436 -0.02363 -0.00005 0.07194 19 A3 -0.01424 -0.06135 0.00010 0.07445 20 A4 0.04211 0.00892 -0.00006 0.07768 21 A5 -0.00049 0.07596 -0.00005 0.08374 22 A6 -0.02040 -0.00290 -0.00011 0.09679 23 A7 -0.00002 0.00709 -0.00011 0.10101 24 A8 -0.00782 -0.02065 -0.00003 0.12032 25 A9 0.00782 0.00890 0.00016 0.13339 26 A10 -0.11009 -0.07683 -0.00010 0.15090 27 A11 0.04440 0.04393 0.00001 0.17612 28 A12 0.01441 0.00670 0.00028 0.24489 29 A13 -0.04216 0.00354 -0.00003 0.28240 30 A14 0.00038 -0.00493 -0.00055 0.33401 31 A15 0.02047 -0.01103 -0.00003 0.34921 32 A16 -0.11012 -0.09419 -0.00003 0.35103 33 A17 0.00065 -0.04652 0.00004 0.35255 34 A18 -0.04238 -0.00331 0.00004 0.35530 35 A19 0.01427 0.04149 0.00000 0.35748 36 A20 0.04440 0.04112 0.00000 0.35902 37 A21 0.02041 -0.00929 0.00000 0.35943 38 A22 0.00000 -0.00783 -0.00001 0.36071 39 A23 0.00779 -0.00878 0.00009 0.36781 40 A24 -0.00781 0.01369 0.00012 0.40010 41 A25 0.11033 0.10474 -0.00002 0.43783 42 A26 -0.00074 0.02636 -0.00050 0.46116 43 A27 0.04234 -0.02851 0.000001000.00000 44 A28 -0.01439 -0.03626 0.000001000.00000 45 A29 -0.04448 -0.01921 0.000001000.00000 46 A30 -0.02048 0.00140 0.000001000.00000 47 D1 0.05556 0.02324 0.000001000.00000 48 D2 0.05402 0.03553 0.000001000.00000 49 D3 0.16458 0.08424 0.000001000.00000 50 D4 0.16304 0.09653 0.000001000.00000 51 D5 -0.00472 -0.09842 0.000001000.00000 52 D6 -0.00626 -0.08613 0.000001000.00000 53 D7 0.00009 0.00738 0.000001000.00000 54 D8 -0.00318 0.01998 0.000001000.00000 55 D9 0.01288 0.01597 0.000001000.00000 56 D10 -0.01277 -0.00498 0.000001000.00000 57 D11 -0.01604 0.00762 0.000001000.00000 58 D12 0.00002 0.00361 0.000001000.00000 59 D13 0.00324 -0.02037 0.000001000.00000 60 D14 -0.00002 -0.00776 0.000001000.00000 61 D15 0.01603 -0.01177 0.000001000.00000 62 D16 0.05582 0.06404 0.000001000.00000 63 D17 0.16473 0.09279 0.000001000.00000 64 D18 -0.00453 0.01464 0.000001000.00000 65 D19 0.05416 0.04570 0.000001000.00000 66 D20 0.16307 0.07445 0.000001000.00000 67 D21 -0.00619 -0.00370 0.000001000.00000 68 D22 0.00004 -0.01499 0.000001000.00000 69 D23 -0.00318 -0.00084 0.000001000.00000 70 D24 0.01283 -0.02138 0.000001000.00000 71 D25 -0.01277 0.00426 0.000001000.00000 72 D26 -0.01599 0.01841 0.000001000.00000 73 D27 0.00002 -0.00213 0.000001000.00000 74 D28 0.00325 -0.00776 0.000001000.00000 75 D29 0.00003 0.00640 0.000001000.00000 76 D30 0.01604 -0.01414 0.000001000.00000 77 D31 -0.05578 -0.04844 0.000001000.00000 78 D32 -0.05415 -0.04252 0.000001000.00000 79 D33 0.00467 0.04960 0.000001000.00000 80 D34 0.00631 0.05552 0.000001000.00000 81 D35 -0.16462 -0.09906 0.000001000.00000 82 D36 -0.16299 -0.09315 0.000001000.00000 83 D37 -0.05553 -0.04744 0.000001000.00000 84 D38 0.00483 0.03457 0.000001000.00000 85 D39 -0.16444 -0.07629 0.000001000.00000 86 D40 -0.05400 -0.05792 0.000001000.00000 87 D41 0.00636 0.02409 0.000001000.00000 88 D42 -0.16291 -0.08677 0.000001000.00000 RFO step: Lambda0=2.061914817D-08 Lambda=-4.41170692D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085794 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61114 -0.00044 0.00000 -0.00081 -0.00081 2.61032 R2 4.04584 0.00005 0.00000 -0.00146 -0.00146 4.04439 R3 2.02938 0.00000 0.00000 0.00000 0.00000 2.02938 R4 2.03014 -0.00003 0.00000 -0.00011 -0.00011 2.03003 R5 2.61110 -0.00019 0.00000 -0.00033 -0.00033 2.61077 R6 2.03279 0.00045 0.00000 0.00156 0.00156 2.03435 R7 4.04375 -0.00001 0.00000 -0.00104 -0.00104 4.04271 R8 2.02939 0.00001 0.00000 0.00004 0.00004 2.02943 R9 2.03007 -0.00001 0.00000 0.00000 0.00000 2.03007 R10 2.61114 -0.00024 0.00000 -0.00035 -0.00035 2.61079 R11 2.02998 -0.00001 0.00000 0.00006 0.00006 2.03004 R12 2.02954 -0.00002 0.00000 -0.00006 -0.00006 2.02949 R13 2.61029 -0.00006 0.00000 0.00027 0.00027 2.61056 R14 2.03483 -0.00033 0.00000 -0.00113 -0.00113 2.03370 R15 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R16 2.02956 -0.00003 0.00000 -0.00008 -0.00008 2.02948 A1 1.80353 0.00008 0.00000 0.00038 0.00038 1.80391 A2 2.08989 -0.00008 0.00000 -0.00068 -0.00068 2.08921 A3 2.07369 0.00000 0.00000 0.00013 0.00013 2.07382 A4 1.76386 -0.00001 0.00000 -0.00052 -0.00052 1.76335 A5 1.59439 0.00000 0.00000 0.00060 0.00060 1.59499 A6 2.00140 0.00004 0.00000 0.00036 0.00036 2.00176 A7 2.12210 0.00008 0.00000 0.00083 0.00083 2.12293 A8 2.05033 -0.00001 0.00000 0.00006 0.00006 2.05038 A9 2.05065 -0.00006 0.00000 -0.00062 -0.00062 2.05003 A10 1.80448 0.00000 0.00000 -0.00032 -0.00032 1.80416 A11 2.08911 -0.00002 0.00000 -0.00057 -0.00057 2.08854 A12 2.07352 -0.00001 0.00000 0.00006 0.00006 2.07358 A13 1.76336 0.00003 0.00000 0.00063 0.00063 1.76399 A14 1.59544 0.00002 0.00000 0.00079 0.00079 1.59622 A15 2.00162 0.00001 0.00000 0.00000 0.00000 2.00162 A16 1.80379 0.00001 0.00000 0.00090 0.00090 1.80469 A17 1.59465 0.00004 0.00000 0.00064 0.00064 1.59529 A18 1.76403 0.00003 0.00000 0.00035 0.00035 1.76438 A19 2.07611 -0.00009 0.00000 -0.00137 -0.00137 2.07475 A20 2.08713 0.00003 0.00000 0.00054 0.00054 2.08767 A21 2.00154 0.00002 0.00000 -0.00020 -0.00020 2.00135 A22 2.12411 0.00011 0.00000 -0.00043 -0.00043 2.12369 A23 2.04956 -0.00002 0.00000 0.00042 0.00042 2.04998 A24 2.05036 -0.00010 0.00000 -0.00038 -0.00038 2.04998 A25 1.80399 -0.00009 0.00000 0.00035 0.00035 1.80435 A26 1.59597 -0.00006 0.00000 -0.00101 -0.00101 1.59496 A27 1.76399 0.00004 0.00000 0.00081 0.00081 1.76480 A28 2.07532 -0.00001 0.00000 -0.00055 -0.00055 2.07476 A29 2.08721 0.00005 0.00000 0.00048 0.00048 2.08769 A30 2.00151 0.00001 0.00000 -0.00007 -0.00007 2.00144 D1 1.13223 -0.00003 0.00000 -0.00075 -0.00075 1.13148 D2 -1.63460 -0.00005 0.00000 -0.00140 -0.00140 -1.63600 D3 3.07401 -0.00003 0.00000 -0.00145 -0.00145 3.07256 D4 0.30717 -0.00004 0.00000 -0.00210 -0.00210 0.30507 D5 -0.59728 -0.00008 0.00000 -0.00173 -0.00173 -0.59901 D6 2.91907 -0.00009 0.00000 -0.00238 -0.00238 2.91669 D7 -0.00118 -0.00003 0.00000 0.00078 0.00078 -0.00040 D8 -2.09901 0.00001 0.00000 0.00159 0.00159 -2.09743 D9 2.16834 0.00001 0.00000 0.00179 0.00179 2.17013 D10 -2.17342 0.00003 0.00000 0.00159 0.00159 -2.17182 D11 2.01194 0.00007 0.00000 0.00240 0.00240 2.01434 D12 -0.00390 0.00007 0.00000 0.00261 0.00261 -0.00129 D13 2.09442 -0.00002 0.00000 0.00115 0.00115 2.09557 D14 -0.00341 0.00002 0.00000 0.00196 0.00196 -0.00145 D15 -2.01924 0.00002 0.00000 0.00216 0.00216 -2.01708 D16 -1.13271 0.00003 0.00000 0.00066 0.00066 -1.13205 D17 -3.07417 0.00000 0.00000 0.00037 0.00037 -3.07380 D18 0.59855 0.00005 0.00000 0.00142 0.00142 0.59998 D19 1.63405 0.00005 0.00000 0.00145 0.00145 1.63550 D20 -0.30740 0.00003 0.00000 0.00116 0.00116 -0.30624 D21 -2.91786 0.00007 0.00000 0.00221 0.00221 -2.91565 D22 0.00148 0.00002 0.00000 -0.00024 -0.00024 0.00124 D23 2.09973 -0.00007 0.00000 -0.00133 -0.00133 2.09840 D24 -2.16789 -0.00003 0.00000 -0.00134 -0.00134 -2.16923 D25 2.17303 0.00001 0.00000 -0.00073 -0.00073 2.17230 D26 -2.01191 -0.00008 0.00000 -0.00182 -0.00182 -2.01373 D27 0.00366 -0.00004 0.00000 -0.00183 -0.00183 0.00183 D28 -2.09440 0.00002 0.00000 -0.00048 -0.00048 -2.09488 D29 0.00384 -0.00006 0.00000 -0.00157 -0.00157 0.00227 D30 2.01941 -0.00002 0.00000 -0.00158 -0.00158 2.01783 D31 1.13049 -0.00007 0.00000 -0.00097 -0.00097 1.12952 D32 -1.63914 0.00000 0.00000 0.00027 0.00027 -1.63887 D33 -0.60028 -0.00010 0.00000 -0.00183 -0.00182 -0.60211 D34 2.91327 -0.00002 0.00000 -0.00058 -0.00058 2.91270 D35 3.07134 -0.00002 0.00000 0.00035 0.00035 3.07170 D36 0.30171 0.00006 0.00000 0.00160 0.00160 0.30331 D37 -1.13059 0.00008 0.00000 0.00081 0.00081 -1.12978 D38 0.60161 -0.00004 0.00000 -0.00036 -0.00036 0.60125 D39 -3.07157 0.00006 0.00000 -0.00068 -0.00068 -3.07225 D40 1.63888 0.00002 0.00000 -0.00028 -0.00028 1.63860 D41 -2.91211 -0.00010 0.00000 -0.00145 -0.00145 -2.91356 D42 -0.30211 0.00000 0.00000 -0.00176 -0.00176 -0.30387 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.003465 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-2.195514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175414 3.003711 1.665220 2 6 0 -0.103353 1.671829 1.902776 3 6 0 -0.031679 0.726113 0.898190 4 6 0 -1.580296 1.320914 -0.452608 5 6 0 -2.113908 2.445322 0.147144 6 6 0 -1.373223 3.599498 0.313477 7 1 0 0.048525 3.722623 2.452829 8 1 0 -0.703971 1.436075 2.764516 9 1 0 -2.969445 2.308474 0.785509 10 1 0 -0.651871 3.865602 -0.436753 11 1 0 -1.799437 4.432235 0.840993 12 1 0 0.934287 3.253906 0.947224 13 1 0 -0.315345 -0.289252 1.102854 14 1 0 0.715320 0.837953 0.134295 15 1 0 -0.872427 1.445332 -1.251020 16 1 0 -2.163828 0.420965 -0.507106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381324 0.000000 3 C 2.412193 1.381560 0.000000 4 C 3.224829 2.802202 2.139312 0.000000 5 C 2.803097 2.779005 2.802753 1.381571 0.000000 6 C 2.140199 2.802562 3.224588 2.412822 1.381450 7 H 1.073900 2.128704 3.376745 4.106437 3.409369 8 H 2.106953 1.076530 2.106940 3.336330 3.139607 9 H 3.338770 3.141351 3.338716 2.106643 1.076187 10 H 2.417757 3.253753 3.467434 2.708811 2.120303 11 H 2.572949 3.409388 4.106528 3.376647 2.127943 12 H 1.074246 2.119610 2.706516 3.466859 3.253525 13 H 3.376493 2.128533 1.073928 2.571419 3.409707 14 H 2.706610 2.119693 1.074268 2.418172 3.253971 15 H 3.468570 3.254106 2.417279 1.074253 2.120405 16 H 4.106292 3.408482 2.571775 1.073959 2.128040 6 7 8 9 10 6 C 0.000000 7 H 2.571644 0.000000 8 H 3.337048 2.427282 0.000000 9 H 2.106533 3.726649 3.132079 0.000000 10 H 1.074246 2.976689 4.019134 3.047904 0.000000 11 H 1.073956 2.552748 3.725179 2.425357 1.808484 12 H 2.417782 1.808623 3.048105 4.019840 2.192136 13 H 4.106653 4.248526 2.426707 3.727349 4.443697 14 H 3.467023 3.760523 3.047982 4.020448 3.370752 15 H 2.709037 4.444402 4.019079 3.047941 2.563081 16 H 3.376608 4.955468 3.723592 2.425399 3.762510 11 12 13 14 15 11 H 0.000000 12 H 2.978756 0.000000 13 H 4.956161 3.760288 0.000000 14 H 4.443229 2.558443 1.808581 0.000000 15 H 3.762640 3.371562 2.976549 2.192932 0.000000 16 H 4.247403 4.442853 2.552110 2.979054 1.808439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070184 1.206303 0.178179 2 6 0 -1.389199 0.000216 -0.414813 3 6 0 -1.070039 -1.205890 0.178612 4 6 0 1.069273 -1.206629 0.178295 5 6 0 1.389806 -0.000151 -0.413656 6 6 0 1.070014 1.206193 0.178689 7 1 0 -1.275518 2.124547 -0.339440 8 1 0 -1.564242 -0.000132 -1.477016 9 1 0 1.567836 -0.000005 -1.475016 10 1 0 1.095717 1.281014 1.250018 11 1 0 1.277231 2.123532 -0.339897 12 1 0 -1.096418 1.279571 1.249602 13 1 0 -1.276625 -2.123979 -0.338837 14 1 0 -1.097215 -1.278871 1.250053 15 1 0 1.095714 -1.282067 1.249569 16 1 0 1.275484 -2.123871 -0.340871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353059 3.7594633 2.3808152 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8439355102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000047 0.000833 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801867 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011238 -0.000043550 0.000016537 2 6 -0.000020085 0.000040593 0.000100019 3 6 -0.000075123 0.000010374 -0.000054738 4 6 0.000040021 -0.000127720 0.000046173 5 6 0.000212525 0.000170797 -0.000150983 6 6 -0.000256399 -0.000005129 -0.000119106 7 1 -0.000022609 -0.000046725 0.000045750 8 1 0.000138520 0.000029165 -0.000054924 9 1 -0.000084328 -0.000023194 0.000092841 10 1 0.000016166 -0.000046087 0.000004899 11 1 0.000046845 -0.000003571 0.000042109 12 1 0.000024271 0.000031285 0.000030241 13 1 -0.000035817 0.000013750 0.000015311 14 1 -0.000003061 -0.000042544 -0.000014477 15 1 0.000001983 0.000044145 0.000011159 16 1 0.000005854 -0.000001589 -0.000010810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256399 RMS 0.000076265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127636 RMS 0.000036650 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18455 0.00266 0.00598 0.01604 0.01719 Eigenvalues --- 0.01854 0.03021 0.03456 0.03921 0.04475 Eigenvalues --- 0.05005 0.05122 0.05765 0.05850 0.06157 Eigenvalues --- 0.06674 0.06801 0.07165 0.07504 0.07734 Eigenvalues --- 0.08398 0.09825 0.10073 0.12074 0.13023 Eigenvalues --- 0.15028 0.17598 0.24308 0.28267 0.34292 Eigenvalues --- 0.34931 0.35103 0.35267 0.35529 0.35749 Eigenvalues --- 0.35903 0.35943 0.36074 0.36817 0.40026 Eigenvalues --- 0.43780 0.462101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57506 -0.54906 -0.24152 -0.23190 0.21220 R1 D4 D36 A16 A25 1 0.21012 0.11177 -0.10325 -0.10303 0.09851 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05229 0.21012 -0.00016 -0.18455 2 R2 -0.58401 -0.54906 0.00002 0.00266 3 R3 0.00453 -0.00272 -0.00007 0.00598 4 R4 0.00341 0.00017 -0.00001 0.01604 5 R5 -0.05231 -0.23190 -0.00003 0.01719 6 R6 0.00000 -0.00982 -0.00003 0.01854 7 R7 0.58381 0.57506 0.00000 0.03021 8 R8 -0.00455 0.00146 0.00002 0.03456 9 R9 -0.00342 0.00460 0.00001 0.03921 10 R10 -0.05240 -0.24152 -0.00002 0.04475 11 R11 -0.00342 0.00148 -0.00002 0.05005 12 R12 -0.00455 0.00087 0.00003 0.05122 13 R13 0.05237 0.21220 0.00001 0.05765 14 R14 0.00000 0.00299 0.00000 0.05850 15 R15 0.00341 -0.00394 0.00002 0.06157 16 R16 0.00453 -0.00322 -0.00004 0.06674 17 A1 0.11021 0.08373 0.00000 0.06801 18 A2 -0.04434 -0.01873 -0.00003 0.07165 19 A3 -0.01432 -0.06217 -0.00001 0.07504 20 A4 0.04216 0.01165 0.00004 0.07734 21 A5 -0.00053 0.07172 0.00002 0.08398 22 A6 -0.02042 -0.00508 0.00004 0.09825 23 A7 -0.00004 0.00183 -0.00003 0.10073 24 A8 -0.00781 -0.02150 0.00000 0.12074 25 A9 0.00783 0.01312 0.00014 0.13023 26 A10 -0.11008 -0.07573 -0.00006 0.15028 27 A11 0.04446 0.04853 -0.00002 0.17598 28 A12 0.01446 0.00561 0.00010 0.24308 29 A13 -0.04224 0.00025 0.00005 0.28267 30 A14 0.00040 -0.01099 0.00017 0.34292 31 A15 0.02053 -0.01059 -0.00003 0.34931 32 A16 -0.11017 -0.10303 0.00001 0.35103 33 A17 0.00057 -0.05289 -0.00003 0.35267 34 A18 -0.04232 -0.00566 0.00000 0.35529 35 A19 0.01440 0.04998 -0.00001 0.35749 36 A20 0.04455 0.03981 -0.00001 0.35903 37 A21 0.02049 -0.00686 0.00000 0.35943 38 A22 0.00002 -0.00486 0.00001 0.36074 39 A23 0.00776 -0.00999 -0.00006 0.36817 40 A24 -0.00780 0.01616 0.00000 0.40026 41 A25 0.11029 0.09851 -0.00004 0.43780 42 A26 -0.00069 0.03443 -0.00002 0.46210 43 A27 0.04231 -0.03342 0.000001000.00000 44 A28 -0.01432 -0.03363 0.000001000.00000 45 A29 -0.04459 -0.02153 0.000001000.00000 46 A30 -0.02048 0.00315 0.000001000.00000 47 D1 0.05556 0.03013 0.000001000.00000 48 D2 0.05401 0.04722 0.000001000.00000 49 D3 0.16456 0.09468 0.000001000.00000 50 D4 0.16302 0.11177 0.000001000.00000 51 D5 -0.00473 -0.08446 0.000001000.00000 52 D6 -0.00628 -0.06738 0.000001000.00000 53 D7 0.00004 0.00313 0.000001000.00000 54 D8 -0.00318 0.01183 0.000001000.00000 55 D9 0.01291 0.00473 0.000001000.00000 56 D10 -0.01281 -0.01453 0.000001000.00000 57 D11 -0.01602 -0.00584 0.000001000.00000 58 D12 0.00006 -0.01293 0.000001000.00000 59 D13 0.00321 -0.02704 0.000001000.00000 60 D14 0.00000 -0.01834 0.000001000.00000 61 D15 0.01608 -0.02544 0.000001000.00000 62 D16 0.05580 0.05764 0.000001000.00000 63 D17 0.16468 0.08748 0.000001000.00000 64 D18 -0.00453 0.00131 0.000001000.00000 65 D19 0.05415 0.03349 0.000001000.00000 66 D20 0.16303 0.06333 0.000001000.00000 67 D21 -0.00618 -0.02283 0.000001000.00000 68 D22 0.00000 -0.01466 0.000001000.00000 69 D23 -0.00321 0.00489 0.000001000.00000 70 D24 0.01284 -0.01494 0.000001000.00000 71 D25 -0.01280 0.00869 0.000001000.00000 72 D26 -0.01601 0.02824 0.000001000.00000 73 D27 0.00004 0.00842 0.000001000.00000 74 D28 0.00323 -0.00466 0.000001000.00000 75 D29 0.00001 0.01488 0.000001000.00000 76 D30 0.01607 -0.00494 0.000001000.00000 77 D31 -0.05575 -0.03544 0.000001000.00000 78 D32 -0.05410 -0.04278 0.000001000.00000 79 D33 0.00462 0.07244 0.000001000.00000 80 D34 0.00626 0.06510 0.000001000.00000 81 D35 -0.16462 -0.09591 0.000001000.00000 82 D36 -0.16297 -0.10325 0.000001000.00000 83 D37 -0.05549 -0.05908 0.000001000.00000 84 D38 0.00482 0.02956 0.000001000.00000 85 D39 -0.16441 -0.07644 0.000001000.00000 86 D40 -0.05397 -0.05706 0.000001000.00000 87 D41 0.00634 0.03158 0.000001000.00000 88 D42 -0.16289 -0.07442 0.000001000.00000 RFO step: Lambda0=1.444464831D-07 Lambda=-1.60220619D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135160 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61032 -0.00005 0.00000 0.00044 0.00044 2.61076 R2 4.04439 0.00012 0.00000 -0.00078 -0.00078 4.04361 R3 2.02938 0.00000 0.00000 0.00008 0.00008 2.02946 R4 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 R5 2.61077 0.00005 0.00000 -0.00004 -0.00004 2.61073 R6 2.03435 -0.00013 0.00000 -0.00065 -0.00065 2.03370 R7 4.04271 -0.00005 0.00000 0.00039 0.00039 4.04310 R8 2.02943 0.00000 0.00000 0.00003 0.00003 2.02946 R9 2.03007 0.00000 0.00000 -0.00004 -0.00004 2.03003 R10 2.61079 0.00004 0.00000 -0.00002 -0.00002 2.61077 R11 2.03004 0.00000 0.00000 0.00002 0.00002 2.03007 R12 2.02949 0.00000 0.00000 -0.00006 -0.00006 2.02943 R13 2.61056 -0.00012 0.00000 -0.00014 -0.00014 2.61043 R14 2.03370 0.00013 0.00000 0.00062 0.00062 2.03432 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R16 2.02948 0.00000 0.00000 -0.00006 -0.00006 2.02942 A1 1.80391 -0.00001 0.00000 0.00010 0.00010 1.80400 A2 2.08921 -0.00005 0.00000 -0.00155 -0.00155 2.08766 A3 2.07382 0.00003 0.00000 0.00099 0.00099 2.07481 A4 1.76335 0.00005 0.00000 0.00072 0.00072 1.76406 A5 1.59499 -0.00001 0.00000 0.00043 0.00043 1.59541 A6 2.00176 0.00001 0.00000 0.00002 0.00002 2.00178 A7 2.12293 0.00004 0.00000 0.00095 0.00095 2.12388 A8 2.05038 -0.00004 0.00000 -0.00067 -0.00067 2.04971 A9 2.05003 0.00000 0.00000 -0.00007 -0.00007 2.04995 A10 1.80416 0.00003 0.00000 -0.00004 -0.00004 1.80412 A11 2.08854 -0.00002 0.00000 -0.00081 -0.00081 2.08773 A12 2.07358 0.00002 0.00000 0.00119 0.00119 2.07477 A13 1.76399 0.00000 0.00000 -0.00031 -0.00031 1.76369 A14 1.59622 -0.00004 0.00000 -0.00037 -0.00037 1.59585 A15 2.00162 0.00000 0.00000 0.00004 0.00004 2.00166 A16 1.80469 -0.00001 0.00000 0.00008 0.00008 1.80477 A17 1.59529 0.00001 0.00000 -0.00049 -0.00049 1.59480 A18 1.76438 0.00000 0.00000 0.00000 0.00000 1.76438 A19 2.07475 -0.00002 0.00000 -0.00071 -0.00071 2.07404 A20 2.08767 0.00001 0.00000 0.00081 0.00081 2.08848 A21 2.00135 0.00001 0.00000 0.00005 0.00005 2.00140 A22 2.12369 0.00008 0.00000 -0.00060 -0.00060 2.12309 A23 2.04998 -0.00005 0.00000 -0.00005 -0.00005 2.04994 A24 2.04998 -0.00004 0.00000 0.00064 0.00064 2.05062 A25 1.80435 -0.00002 0.00000 0.00037 0.00037 1.80471 A26 1.59496 -0.00002 0.00000 -0.00023 -0.00023 1.59473 A27 1.76480 -0.00002 0.00000 -0.00050 -0.00050 1.76430 A28 2.07476 -0.00001 0.00000 -0.00118 -0.00118 2.07358 A29 2.08769 0.00003 0.00000 0.00106 0.00106 2.08875 A30 2.00144 0.00001 0.00000 0.00023 0.00023 2.00167 D1 1.13148 -0.00005 0.00000 -0.00165 -0.00165 1.12983 D2 -1.63600 -0.00004 0.00000 -0.00224 -0.00224 -1.63824 D3 3.07256 -0.00001 0.00000 -0.00143 -0.00143 3.07113 D4 0.30507 -0.00001 0.00000 -0.00202 -0.00202 0.30306 D5 -0.59901 -0.00004 0.00000 -0.00254 -0.00254 -0.60155 D6 2.91669 -0.00003 0.00000 -0.00313 -0.00313 2.91356 D7 -0.00040 -0.00002 0.00000 0.00198 0.00198 0.00157 D8 -2.09743 0.00000 0.00000 0.00321 0.00321 -2.09421 D9 2.17013 -0.00001 0.00000 0.00309 0.00309 2.17322 D10 -2.17182 0.00001 0.00000 0.00335 0.00335 -2.16847 D11 2.01434 0.00003 0.00000 0.00459 0.00459 2.01893 D12 -0.00129 0.00003 0.00000 0.00446 0.00446 0.00317 D13 2.09557 0.00000 0.00000 0.00315 0.00315 2.09872 D14 -0.00145 0.00002 0.00000 0.00438 0.00438 0.00293 D15 -2.01708 0.00002 0.00000 0.00426 0.00426 -2.01283 D16 -1.13205 0.00004 0.00000 0.00093 0.00093 -1.13112 D17 -3.07380 0.00003 0.00000 0.00173 0.00173 -3.07207 D18 0.59998 0.00002 0.00000 0.00085 0.00085 0.60083 D19 1.63550 0.00003 0.00000 0.00139 0.00139 1.63690 D20 -0.30624 0.00002 0.00000 0.00219 0.00219 -0.30405 D21 -2.91565 0.00001 0.00000 0.00132 0.00132 -2.91434 D22 0.00124 0.00001 0.00000 -0.00025 -0.00025 0.00099 D23 2.09840 -0.00001 0.00000 -0.00111 -0.00111 2.09729 D24 -2.16923 0.00000 0.00000 -0.00117 -0.00117 -2.17040 D25 2.17230 0.00000 0.00000 -0.00129 -0.00129 2.17101 D26 -2.01373 -0.00002 0.00000 -0.00216 -0.00216 -2.01589 D27 0.00183 -0.00001 0.00000 -0.00221 -0.00221 -0.00038 D28 -2.09488 -0.00001 0.00000 -0.00137 -0.00137 -2.09626 D29 0.00227 -0.00003 0.00000 -0.00224 -0.00224 0.00004 D30 2.01783 -0.00002 0.00000 -0.00230 -0.00230 2.01554 D31 1.12952 -0.00001 0.00000 0.00010 0.00010 1.12962 D32 -1.63887 0.00001 0.00000 -0.00004 -0.00004 -1.63891 D33 -0.60211 -0.00001 0.00000 0.00087 0.00087 -0.60123 D34 2.91270 0.00001 0.00000 0.00073 0.00073 2.91343 D35 3.07170 -0.00001 0.00000 0.00054 0.00054 3.07224 D36 0.30331 0.00001 0.00000 0.00040 0.00040 0.30371 D37 -1.12978 0.00003 0.00000 -0.00104 -0.00104 -1.13083 D38 0.60125 -0.00001 0.00000 -0.00149 -0.00149 0.59976 D39 -3.07225 0.00005 0.00000 -0.00119 -0.00119 -3.07344 D40 1.63860 0.00000 0.00000 -0.00104 -0.00104 1.63756 D41 -2.91356 -0.00003 0.00000 -0.00148 -0.00148 -2.91504 D42 -0.30387 0.00003 0.00000 -0.00118 -0.00118 -0.30505 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005240 0.001800 NO RMS Displacement 0.001352 0.001200 NO Predicted change in Energy=-7.289123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174926 3.004376 1.665425 2 6 0 -0.102664 1.671881 1.902272 3 6 0 -0.031524 0.726049 0.897784 4 6 0 -1.580792 1.321007 -0.452525 5 6 0 -2.114262 2.445361 0.147437 6 6 0 -1.373009 3.599184 0.313097 7 1 0 0.046425 3.721611 2.454361 8 1 0 -0.701724 1.435767 2.764569 9 1 0 -2.969869 2.308364 0.786227 10 1 0 -0.651318 3.863062 -0.437597 11 1 0 -1.797969 4.433169 0.839581 12 1 0 0.934438 3.256679 0.948862 13 1 0 -0.316121 -0.288896 1.103321 14 1 0 0.714699 0.836665 0.132985 15 1 0 -0.872695 1.446242 -1.250622 16 1 0 -2.163779 0.420778 -0.507634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381556 0.000000 3 C 2.413020 1.381541 0.000000 4 C 3.225211 2.802328 2.139519 0.000000 5 C 2.803063 2.779253 2.803008 1.381563 0.000000 6 C 2.139787 2.802455 3.224336 2.412351 1.381378 7 H 1.073945 2.128009 3.376744 4.106180 3.408706 8 H 2.106459 1.076187 2.106597 3.337008 3.140689 9 H 3.338736 3.141900 3.339167 2.106873 1.076516 10 H 2.417172 3.252274 3.465291 2.706693 2.119515 11 H 2.572116 3.409998 4.106879 3.376723 2.128494 12 H 1.074234 2.120414 2.709203 3.469451 3.255010 13 H 3.376792 2.128035 1.073943 2.571349 3.409279 14 H 2.709003 2.120388 1.074246 2.417992 3.254402 15 H 3.468230 3.253399 2.417001 1.074264 2.119975 16 H 4.106910 3.408974 2.571946 1.073930 2.128499 6 7 8 9 10 6 C 0.000000 7 H 2.571924 0.000000 8 H 3.337771 2.425085 0.000000 9 H 2.107138 3.725315 3.133648 0.000000 10 H 1.074249 2.978300 4.018479 3.048034 0.000000 11 H 1.073922 2.552571 3.727165 2.427138 1.808594 12 H 2.417813 1.808662 3.047875 4.021115 2.191938 13 H 4.105926 4.247460 2.425468 3.726752 4.441344 14 H 3.467344 3.762750 3.048018 4.021028 3.369072 15 H 2.707524 4.443982 4.018843 3.047974 2.559500 16 H 3.376563 4.955191 3.724933 2.426281 3.760554 11 12 13 14 15 11 H 0.000000 12 H 2.976931 0.000000 13 H 4.956141 3.762826 0.000000 14 H 4.443830 2.563280 1.808599 0.000000 15 H 3.761225 3.373594 2.976831 2.192207 0.000000 16 H 4.248305 4.445522 2.551990 2.978085 1.808454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071511 1.205472 0.177739 2 6 0 -1.389430 -0.001746 -0.414080 3 6 0 -1.068361 -1.207546 0.178891 4 6 0 1.071156 -1.205121 0.177905 5 6 0 1.389821 0.001826 -0.414079 6 6 0 1.068275 1.207228 0.179066 7 1 0 -1.278210 2.122139 -0.342218 8 1 0 -1.566006 -0.002354 -1.475682 9 1 0 1.567639 0.002213 -1.475807 10 1 0 1.093258 1.279853 1.250566 11 1 0 1.274354 2.125813 -0.337693 12 1 0 -1.098678 1.281193 1.248956 13 1 0 -1.273433 -2.125317 -0.339757 14 1 0 -1.094691 -1.282084 1.250224 15 1 0 1.097514 -1.279643 1.249258 16 1 0 1.278555 -2.122489 -0.340504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349979 3.7594658 2.3806137 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8397525568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000040 -0.000670 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802043 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067685 -0.000149266 0.000109317 2 6 0.000223279 0.000139188 -0.000187070 3 6 -0.000106947 -0.000006733 0.000101529 4 6 0.000058922 0.000021344 -0.000016621 5 6 -0.000092519 -0.000095903 0.000001335 6 6 -0.000024182 0.000026742 -0.000088266 7 1 0.000030860 0.000015548 -0.000012046 8 1 -0.000078780 -0.000045633 0.000090548 9 1 0.000094980 0.000059901 -0.000055520 10 1 -0.000007681 0.000054283 -0.000000643 11 1 -0.000007563 -0.000029591 0.000042411 12 1 -0.000009418 -0.000017599 -0.000012368 13 1 0.000022890 -0.000011243 -0.000012216 14 1 0.000003969 0.000028152 0.000015280 15 1 -0.000014996 -0.000000179 -0.000007136 16 1 -0.000025131 0.000010989 0.000031467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223279 RMS 0.000070644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130771 RMS 0.000030649 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18262 0.00310 0.00907 0.01515 0.01634 Eigenvalues --- 0.01783 0.03036 0.03513 0.03914 0.04471 Eigenvalues --- 0.04961 0.05087 0.05829 0.05855 0.06113 Eigenvalues --- 0.06579 0.06791 0.07141 0.07519 0.07690 Eigenvalues --- 0.08358 0.09759 0.09975 0.12072 0.12269 Eigenvalues --- 0.15080 0.17561 0.24113 0.28265 0.34336 Eigenvalues --- 0.34932 0.35104 0.35267 0.35530 0.35749 Eigenvalues --- 0.35903 0.35942 0.36073 0.36781 0.40030 Eigenvalues --- 0.43748 0.462511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57739 -0.54425 -0.24332 -0.23174 0.21214 R1 D36 D4 A16 D3 1 0.20979 -0.11471 0.11310 -0.10819 0.09605 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05234 0.20979 -0.00004 -0.18262 2 R2 -0.58395 -0.54425 -0.00001 0.00310 3 R3 0.00454 -0.00291 0.00005 0.00907 4 R4 0.00341 0.00043 -0.00001 0.01515 5 R5 -0.05234 -0.23174 -0.00002 0.01634 6 R6 0.00000 -0.01036 0.00000 0.01783 7 R7 0.58391 0.57739 -0.00001 0.03036 8 R8 -0.00454 0.00145 0.00002 0.03513 9 R9 -0.00341 0.00475 0.00001 0.03914 10 R10 -0.05234 -0.24332 0.00000 0.04471 11 R11 -0.00341 0.00109 -0.00001 0.04961 12 R12 -0.00454 0.00070 0.00001 0.05087 13 R13 0.05233 0.21214 0.00001 0.05829 14 R14 0.00000 0.00309 -0.00003 0.05855 15 R15 0.00341 -0.00418 -0.00001 0.06113 16 R16 0.00454 -0.00330 -0.00001 0.06579 17 A1 0.11020 0.08118 0.00001 0.06791 18 A2 -0.04441 -0.01278 0.00002 0.07141 19 A3 -0.01439 -0.06428 0.00001 0.07519 20 A4 0.04231 0.00691 0.00000 0.07690 21 A5 -0.00060 0.07326 -0.00003 0.08358 22 A6 -0.02047 -0.00640 0.00001 0.09759 23 A7 -0.00008 -0.00166 -0.00009 0.09975 24 A8 -0.00776 -0.01983 -0.00003 0.12072 25 A9 0.00784 0.01483 0.00005 0.12269 26 A10 -0.11019 -0.07784 0.00006 0.15080 27 A11 0.04444 0.05011 -0.00005 0.17561 28 A12 0.01439 0.00085 0.00007 0.24113 29 A13 -0.04232 0.00384 -0.00001 0.28265 30 A14 0.00060 -0.00637 -0.00017 0.34336 31 A15 0.02048 -0.01058 0.00003 0.34932 32 A16 -0.11016 -0.10819 -0.00002 0.35104 33 A17 0.00052 -0.05745 0.00003 0.35267 34 A18 -0.04224 -0.00425 0.00001 0.35530 35 A19 0.01438 0.04929 0.00000 0.35749 36 A20 0.04452 0.04412 0.00000 0.35903 37 A21 0.02048 -0.00645 0.00001 0.35942 38 A22 0.00008 -0.00743 0.00000 0.36073 39 A23 0.00775 -0.00333 0.00002 0.36781 40 A24 -0.00784 0.02001 0.00008 0.40030 41 A25 0.11020 0.09265 -0.00002 0.43748 42 A26 -0.00053 0.03731 -0.00012 0.46251 43 A27 0.04222 -0.03169 0.000001000.00000 44 A28 -0.01432 -0.03394 0.000001000.00000 45 A29 -0.04457 -0.02187 0.000001000.00000 46 A30 -0.02048 0.00474 0.000001000.00000 47 D1 0.05564 0.03654 0.000001000.00000 48 D2 0.05405 0.05358 0.000001000.00000 49 D3 0.16455 0.09605 0.000001000.00000 50 D4 0.16296 0.11310 0.000001000.00000 51 D5 -0.00470 -0.07783 0.000001000.00000 52 D6 -0.00629 -0.06078 0.000001000.00000 53 D7 0.00002 0.00407 0.000001000.00000 54 D8 -0.00318 0.01327 0.000001000.00000 55 D9 0.01288 0.00368 0.000001000.00000 56 D10 -0.01284 -0.01716 0.000001000.00000 57 D11 -0.01603 -0.00796 0.000001000.00000 58 D12 0.00003 -0.01755 0.000001000.00000 59 D13 0.00320 -0.02817 0.000001000.00000 60 D14 0.00000 -0.01898 0.000001000.00000 61 D15 0.01607 -0.02857 0.000001000.00000 62 D16 0.05566 0.05084 0.000001000.00000 63 D17 0.16456 0.07687 0.000001000.00000 64 D18 -0.00469 -0.00295 0.000001000.00000 65 D19 0.05407 0.02674 0.000001000.00000 66 D20 0.16297 0.05277 0.000001000.00000 67 D21 -0.00628 -0.02705 0.000001000.00000 68 D22 -0.00009 -0.01609 0.000001000.00000 69 D23 -0.00325 0.00066 0.000001000.00000 70 D24 0.01282 -0.01960 0.000001000.00000 71 D25 -0.01287 0.00973 0.000001000.00000 72 D26 -0.01602 0.02648 0.000001000.00000 73 D27 0.00004 0.00622 0.000001000.00000 74 D28 0.00316 -0.00212 0.000001000.00000 75 D29 0.00001 0.01463 0.000001000.00000 76 D30 0.01607 -0.00563 0.000001000.00000 77 D31 -0.05565 -0.02220 0.000001000.00000 78 D32 -0.05405 -0.05431 0.000001000.00000 79 D33 0.00465 0.09428 0.000001000.00000 80 D34 0.00625 0.06217 0.000001000.00000 81 D35 -0.16458 -0.08260 0.000001000.00000 82 D36 -0.16298 -0.11471 0.000001000.00000 83 D37 -0.05557 -0.07211 0.000001000.00000 84 D38 0.00470 0.01618 0.000001000.00000 85 D39 -0.16453 -0.08745 0.000001000.00000 86 D40 -0.05400 -0.04474 0.000001000.00000 87 D41 0.00626 0.04355 0.000001000.00000 88 D42 -0.16296 -0.06008 0.000001000.00000 RFO step: Lambda0=8.417867126D-09 Lambda=-7.33875044D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073553 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61076 -0.00013 0.00000 -0.00023 -0.00023 2.61053 R2 4.04361 0.00007 0.00000 0.00014 0.00014 4.04375 R3 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R4 2.03001 0.00000 0.00000 0.00002 0.00002 2.03002 R5 2.61073 -0.00007 0.00000 -0.00016 -0.00016 2.61058 R6 2.03370 0.00013 0.00000 0.00035 0.00035 2.03405 R7 4.04310 0.00002 0.00000 0.00023 0.00023 4.04333 R8 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02945 R9 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03004 R10 2.61077 -0.00003 0.00000 -0.00014 -0.00014 2.61063 R11 2.03007 0.00000 0.00000 -0.00002 -0.00002 2.03005 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02945 R13 2.61043 0.00001 0.00000 0.00013 0.00013 2.61055 R14 2.03432 -0.00012 0.00000 -0.00028 -0.00028 2.03404 R15 2.03004 0.00001 0.00000 0.00001 0.00001 2.03004 R16 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 A1 1.80400 0.00003 0.00000 0.00026 0.00026 1.80427 A2 2.08766 0.00000 0.00000 0.00047 0.00047 2.08813 A3 2.07481 -0.00001 0.00000 -0.00043 -0.00043 2.07438 A4 1.76406 0.00001 0.00000 -0.00011 -0.00011 1.76395 A5 1.59541 -0.00003 0.00000 -0.00016 -0.00016 1.59525 A6 2.00178 0.00000 0.00000 -0.00008 -0.00008 2.00170 A7 2.12388 0.00004 0.00000 -0.00027 -0.00027 2.12361 A8 2.04971 0.00000 0.00000 0.00031 0.00031 2.05002 A9 2.04995 -0.00004 0.00000 -0.00003 -0.00003 2.04992 A10 1.80412 0.00002 0.00000 0.00014 0.00014 1.80426 A11 2.08773 0.00001 0.00000 0.00033 0.00033 2.08806 A12 2.07477 -0.00002 0.00000 -0.00042 -0.00042 2.07436 A13 1.76369 0.00001 0.00000 0.00018 0.00018 1.76387 A14 1.59585 -0.00001 0.00000 -0.00021 -0.00021 1.59564 A15 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A16 1.80477 -0.00001 0.00000 -0.00007 -0.00007 1.80470 A17 1.59480 0.00002 0.00000 0.00031 0.00030 1.59510 A18 1.76438 0.00000 0.00000 -0.00014 -0.00014 1.76424 A19 2.07404 0.00000 0.00000 0.00027 0.00027 2.07431 A20 2.08848 -0.00002 0.00000 -0.00037 -0.00037 2.08810 A21 2.00140 0.00001 0.00000 0.00009 0.00009 2.00149 A22 2.12309 0.00002 0.00000 0.00055 0.00055 2.12364 A23 2.04994 0.00003 0.00000 0.00000 0.00000 2.04994 A24 2.05062 -0.00006 0.00000 -0.00070 -0.00070 2.04992 A25 1.80471 -0.00004 0.00000 -0.00017 -0.00017 1.80454 A26 1.59473 0.00002 0.00000 0.00028 0.00028 1.59501 A27 1.76430 0.00000 0.00000 -0.00007 -0.00007 1.76423 A28 2.07358 0.00002 0.00000 0.00064 0.00064 2.07422 A29 2.08875 -0.00001 0.00000 -0.00053 -0.00053 2.08823 A30 2.00167 -0.00001 0.00000 -0.00010 -0.00010 2.00158 D1 1.12983 -0.00003 0.00000 0.00051 0.00051 1.13033 D2 -1.63824 -0.00001 0.00000 0.00047 0.00047 -1.63777 D3 3.07113 0.00000 0.00000 0.00077 0.00077 3.07190 D4 0.30306 0.00002 0.00000 0.00074 0.00074 0.30380 D5 -0.60155 -0.00001 0.00000 0.00068 0.00068 -0.60087 D6 2.91356 0.00001 0.00000 0.00065 0.00065 2.91421 D7 0.00157 0.00001 0.00000 -0.00126 -0.00126 0.00032 D8 -2.09421 -0.00001 0.00000 -0.00198 -0.00198 -2.09619 D9 2.17322 -0.00001 0.00000 -0.00194 -0.00194 2.17128 D10 -2.16847 0.00000 0.00000 -0.00183 -0.00183 -2.17031 D11 2.01893 -0.00003 0.00000 -0.00256 -0.00256 2.01637 D12 0.00317 -0.00003 0.00000 -0.00251 -0.00251 0.00065 D13 2.09872 0.00000 0.00000 -0.00171 -0.00171 2.09701 D14 0.00293 -0.00002 0.00000 -0.00243 -0.00243 0.00050 D15 -2.01283 -0.00002 0.00000 -0.00238 -0.00238 -2.01521 D16 -1.13112 0.00003 0.00000 0.00027 0.00027 -1.13085 D17 -3.07207 0.00000 0.00000 -0.00021 -0.00021 -3.07228 D18 0.60083 0.00001 0.00000 -0.00003 -0.00003 0.60080 D19 1.63690 0.00002 0.00000 0.00037 0.00037 1.63727 D20 -0.30405 -0.00001 0.00000 -0.00011 -0.00011 -0.30416 D21 -2.91434 0.00000 0.00000 0.00008 0.00008 -2.91426 D22 0.00099 -0.00002 0.00000 -0.00027 -0.00027 0.00072 D23 2.09729 -0.00001 0.00000 0.00008 0.00008 2.09737 D24 -2.17040 0.00000 0.00000 0.00023 0.00023 -2.17017 D25 2.17101 0.00000 0.00000 0.00023 0.00023 2.17123 D26 -2.01589 0.00001 0.00000 0.00058 0.00058 -2.01530 D27 -0.00038 0.00003 0.00000 0.00073 0.00073 0.00034 D28 -2.09626 0.00001 0.00000 0.00019 0.00019 -2.09606 D29 0.00004 0.00001 0.00000 0.00055 0.00055 0.00059 D30 2.01554 0.00003 0.00000 0.00069 0.00069 2.01623 D31 1.12962 0.00000 0.00000 -0.00006 -0.00006 1.12956 D32 -1.63891 0.00002 0.00000 0.00054 0.00054 -1.63837 D33 -0.60123 -0.00002 0.00000 -0.00047 -0.00047 -0.60170 D34 2.91343 0.00000 0.00000 0.00013 0.00013 2.91356 D35 3.07224 -0.00001 0.00000 -0.00046 -0.00046 3.07177 D36 0.30371 0.00001 0.00000 0.00014 0.00014 0.30385 D37 -1.13083 0.00001 0.00000 0.00083 0.00083 -1.13000 D38 0.59976 0.00002 0.00000 0.00128 0.00128 0.60103 D39 -3.07344 0.00003 0.00000 0.00129 0.00129 -3.07216 D40 1.63756 0.00000 0.00000 0.00037 0.00037 1.63793 D41 -2.91504 0.00001 0.00000 0.00081 0.00081 -2.91423 D42 -0.30505 0.00003 0.00000 0.00082 0.00082 -0.30423 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003497 0.001800 NO RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-3.627370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175004 3.004112 1.665111 2 6 0 -0.102824 1.671890 1.902498 3 6 0 -0.031733 0.725936 0.898236 4 6 0 -1.580467 1.320989 -0.452833 5 6 0 -2.114005 2.445347 0.146885 6 6 0 -1.373219 3.599451 0.313228 7 1 0 0.047448 3.721964 2.453622 8 1 0 -0.702015 1.435890 2.764967 9 1 0 -2.969443 2.308407 0.785669 10 1 0 -0.651829 3.864913 -0.437201 11 1 0 -1.798837 4.432475 0.840727 12 1 0 0.934229 3.255528 0.947919 13 1 0 -0.316216 -0.289063 1.103635 14 1 0 0.714698 0.836713 0.133655 15 1 0 -0.872321 1.445851 -1.250934 16 1 0 -2.163708 0.420896 -0.507644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381433 0.000000 3 C 2.412659 1.381458 0.000000 4 C 3.224945 2.802525 2.139639 0.000000 5 C 2.802998 2.779436 2.802992 1.381486 0.000000 6 C 2.139863 2.802708 3.224734 2.412714 1.381445 7 H 1.073933 2.128174 3.376637 4.106370 3.409204 8 H 2.106696 1.076373 2.106656 3.337532 3.141190 9 H 3.338409 3.141650 3.338716 2.106688 1.076370 10 H 2.417509 3.253452 3.467144 2.708165 2.119973 11 H 2.572135 3.409494 4.106628 3.376733 2.128245 12 H 1.074243 2.120050 2.708207 3.468176 3.254195 13 H 3.376619 2.128158 1.073938 2.571613 3.409460 14 H 2.708181 2.120063 1.074251 2.417907 3.254142 15 H 3.468197 3.253822 2.417395 1.074256 2.120064 16 H 4.106513 3.408961 2.571939 1.073938 2.128210 6 7 8 9 10 6 C 0.000000 7 H 2.571885 0.000000 8 H 3.338044 2.425854 0.000000 9 H 2.106638 3.725835 3.133710 0.000000 10 H 1.074252 2.977630 4.019521 3.047861 0.000000 11 H 1.073935 2.552454 3.726290 2.425906 1.808551 12 H 2.417733 1.808614 3.047957 4.020202 2.192142 13 H 4.106402 4.247712 2.425764 3.726602 4.443234 14 H 3.467617 3.761933 3.047932 4.020435 3.370945 15 H 2.708412 4.444143 4.019523 3.047897 2.561765 16 H 3.376672 4.955337 3.725151 2.425812 3.761913 11 12 13 14 15 11 H 0.000000 12 H 2.977641 0.000000 13 H 4.955826 3.761913 0.000000 14 H 4.443795 2.561618 1.808595 0.000000 15 H 3.762101 3.372464 2.977108 2.192434 0.000000 16 H 4.247823 4.444212 2.552154 2.978152 1.808506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070156 1.206287 0.178103 2 6 0 -1.389545 -0.000199 -0.414129 3 6 0 -1.069780 -1.206372 0.178596 4 6 0 1.069859 -1.206307 0.178145 5 6 0 1.389892 0.000212 -0.413797 6 6 0 1.069707 1.206407 0.178626 7 1 0 -1.276226 2.123689 -0.340781 8 1 0 -1.566294 -0.000493 -1.475891 9 1 0 1.567415 0.000455 -1.475427 10 1 0 1.095451 1.280583 1.250005 11 1 0 1.276228 2.124122 -0.339528 12 1 0 -1.096691 1.280998 1.249416 13 1 0 -1.275923 -2.124023 -0.339829 14 1 0 -1.096240 -1.280620 1.249951 15 1 0 1.096194 -1.281182 1.249465 16 1 0 1.276230 -2.123701 -0.340643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351098 3.7592133 2.3804670 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8386740120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000036 0.000532 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802439 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013793 -0.000022405 0.000048277 2 6 0.000052435 0.000030871 -0.000001866 3 6 -0.000049203 -0.000030487 0.000005769 4 6 0.000022122 -0.000015519 -0.000036301 5 6 0.000015354 0.000023525 0.000030208 6 6 -0.000036640 0.000004254 -0.000070219 7 1 0.000005306 0.000000288 0.000002181 8 1 0.000008313 0.000006156 -0.000001325 9 1 -0.000002113 -0.000000538 -0.000001807 10 1 0.000002310 0.000005597 0.000002300 11 1 -0.000000886 -0.000010615 0.000016576 12 1 -0.000000464 0.000002273 -0.000001141 13 1 0.000004972 -0.000001630 -0.000001324 14 1 -0.000003992 0.000002375 -0.000003027 15 1 0.000002896 0.000003945 0.000003740 16 1 -0.000006618 0.000001909 0.000007960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070219 RMS 0.000020891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038383 RMS 0.000009014 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18039 0.00290 0.00876 0.01477 0.01671 Eigenvalues --- 0.01813 0.03051 0.03547 0.03980 0.04480 Eigenvalues --- 0.04940 0.05063 0.05837 0.05857 0.06089 Eigenvalues --- 0.06514 0.06781 0.07145 0.07538 0.07669 Eigenvalues --- 0.08361 0.09630 0.10023 0.11788 0.12163 Eigenvalues --- 0.15076 0.17519 0.23990 0.28276 0.34462 Eigenvalues --- 0.34936 0.35106 0.35271 0.35531 0.35749 Eigenvalues --- 0.35903 0.35942 0.36075 0.36774 0.40021 Eigenvalues --- 0.43738 0.462901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57306 -0.54590 -0.24345 -0.23128 0.21197 R1 D36 D4 A16 D33 1 0.20944 -0.12380 0.11126 -0.11007 0.10236 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05232 0.20944 -0.00004 -0.18039 2 R2 -0.58396 -0.54590 -0.00001 0.00290 3 R3 0.00454 -0.00294 0.00000 0.00876 4 R4 0.00341 0.00058 -0.00001 0.01477 5 R5 -0.05232 -0.23128 0.00000 0.01671 6 R6 0.00000 -0.01010 0.00000 0.01813 7 R7 0.58391 0.57306 0.00000 0.03051 8 R8 -0.00454 0.00155 0.00000 0.03547 9 R9 -0.00341 0.00485 0.00000 0.03980 10 R10 -0.05235 -0.24345 0.00001 0.04480 11 R11 -0.00341 0.00088 -0.00001 0.04940 12 R12 -0.00454 0.00071 0.00001 0.05063 13 R13 0.05234 0.21197 0.00000 0.05837 14 R14 0.00000 0.00244 0.00002 0.05857 15 R15 0.00341 -0.00417 0.00000 0.06089 16 R16 0.00454 -0.00333 -0.00001 0.06514 17 A1 0.11020 0.08045 0.00000 0.06781 18 A2 -0.04444 -0.01042 0.00000 0.07145 19 A3 -0.01438 -0.06513 0.00000 0.07538 20 A4 0.04227 0.00431 -0.00001 0.07669 21 A5 -0.00057 0.07546 0.00000 0.08361 22 A6 -0.02047 -0.00741 -0.00003 0.09630 23 A7 -0.00003 -0.00340 0.00000 0.10023 24 A8 -0.00779 -0.02011 0.00004 0.11788 25 A9 0.00781 0.01577 0.00001 0.12163 26 A10 -0.11017 -0.07811 0.00002 0.15076 27 A11 0.04445 0.05049 -0.00002 0.17519 28 A12 0.01440 -0.00245 0.00003 0.23990 29 A13 -0.04229 0.00527 0.00002 0.28276 30 A14 0.00056 -0.00079 0.00001 0.34462 31 A15 0.02049 -0.01107 0.00000 0.34936 32 A16 -0.11019 -0.11007 0.00000 0.35106 33 A17 0.00057 -0.06089 0.00000 0.35271 34 A18 -0.04229 -0.00188 0.00000 0.35531 35 A19 0.01439 0.04870 0.00000 0.35749 36 A20 0.04453 0.04669 0.00000 0.35903 37 A21 0.02048 -0.00708 0.00000 0.35942 38 A22 0.00003 -0.01009 0.00000 0.36075 39 A23 0.00777 -0.00007 -0.00001 0.36774 40 A24 -0.00780 0.02397 0.00000 0.40021 41 A25 0.11022 0.09026 0.00000 0.43738 42 A26 -0.00060 0.03892 0.00000 0.46290 43 A27 0.04228 -0.03075 0.000001000.00000 44 A28 -0.01434 -0.03566 0.000001000.00000 45 A29 -0.04453 -0.02068 0.000001000.00000 46 A30 -0.02047 0.00521 0.000001000.00000 47 D1 0.05562 0.03423 0.000001000.00000 48 D2 0.05404 0.05431 0.000001000.00000 49 D3 0.16455 0.09118 0.000001000.00000 50 D4 0.16297 0.11126 0.000001000.00000 51 D5 -0.00470 -0.08196 0.000001000.00000 52 D6 -0.00628 -0.06188 0.000001000.00000 53 D7 0.00002 0.01319 0.000001000.00000 54 D8 -0.00318 0.02406 0.000001000.00000 55 D9 0.01288 0.01352 0.000001000.00000 56 D10 -0.01284 -0.00928 0.000001000.00000 57 D11 -0.01604 0.00159 0.000001000.00000 58 D12 0.00002 -0.00895 0.000001000.00000 59 D13 0.00320 -0.01942 0.000001000.00000 60 D14 0.00000 -0.00855 0.000001000.00000 61 D15 0.01606 -0.01910 0.000001000.00000 62 D16 0.05565 0.04522 0.000001000.00000 63 D17 0.16457 0.06951 0.000001000.00000 64 D18 -0.00467 -0.00314 0.000001000.00000 65 D19 0.05406 0.01783 0.000001000.00000 66 D20 0.16298 0.04212 0.000001000.00000 67 D21 -0.00626 -0.03053 0.000001000.00000 68 D22 -0.00003 -0.00980 0.000001000.00000 69 D23 -0.00321 0.00497 0.000001000.00000 70 D24 0.01285 -0.01644 0.000001000.00000 71 D25 -0.01285 0.01690 0.000001000.00000 72 D26 -0.01603 0.03167 0.000001000.00000 73 D27 0.00003 0.01027 0.000001000.00000 74 D28 0.00319 0.00600 0.000001000.00000 75 D29 0.00000 0.02077 0.000001000.00000 76 D30 0.01607 -0.00064 0.000001000.00000 77 D31 -0.05564 -0.01958 0.000001000.00000 78 D32 -0.05403 -0.06631 0.000001000.00000 79 D33 0.00467 0.10236 0.000001000.00000 80 D34 0.00627 0.05563 0.000001000.00000 81 D35 -0.16456 -0.07707 0.000001000.00000 82 D36 -0.16296 -0.12380 0.000001000.00000 83 D37 -0.05556 -0.08211 0.000001000.00000 84 D38 0.00472 0.00620 0.000001000.00000 85 D39 -0.16452 -0.09744 0.000001000.00000 86 D40 -0.05399 -0.04028 0.000001000.00000 87 D41 0.00629 0.04803 0.000001000.00000 88 D42 -0.16295 -0.05561 0.000001000.00000 RFO step: Lambda0=9.857720543D-09 Lambda=-8.68155485D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046985 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 -0.00002 0.00000 0.00002 0.00002 2.61055 R2 4.04375 0.00004 0.00000 0.00012 0.00012 4.04388 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61058 0.00002 0.00000 0.00001 0.00001 2.61059 R6 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R7 4.04333 0.00000 0.00000 0.00046 0.00046 4.04379 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61063 0.00002 0.00000 -0.00003 -0.00003 2.61060 R11 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61055 -0.00002 0.00000 0.00001 0.00001 2.61057 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03405 R15 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03004 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80427 0.00000 0.00000 0.00005 0.00005 1.80432 A2 2.08813 0.00000 0.00000 0.00003 0.00003 2.08816 A3 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A4 1.76395 0.00001 0.00000 -0.00001 -0.00001 1.76394 A5 1.59525 -0.00001 0.00000 -0.00002 -0.00002 1.59523 A6 2.00170 0.00000 0.00000 -0.00004 -0.00004 2.00167 A7 2.12361 0.00002 0.00000 0.00009 0.00009 2.12370 A8 2.05002 -0.00002 0.00000 -0.00011 -0.00011 2.04992 A9 2.04992 -0.00001 0.00000 0.00007 0.00007 2.04999 A10 1.80426 0.00001 0.00000 0.00012 0.00012 1.80438 A11 2.08806 0.00000 0.00000 0.00002 0.00002 2.08808 A12 2.07436 0.00000 0.00000 0.00004 0.00004 2.07440 A13 1.76387 0.00001 0.00000 0.00016 0.00016 1.76403 A14 1.59564 -0.00001 0.00000 -0.00042 -0.00042 1.59522 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80470 -0.00001 0.00000 -0.00022 -0.00022 1.80448 A17 1.59510 0.00000 0.00000 0.00007 0.00007 1.59517 A18 1.76424 0.00000 0.00000 -0.00017 -0.00017 1.76407 A19 2.07431 0.00000 0.00000 0.00004 0.00004 2.07435 A20 2.08810 -0.00001 0.00000 0.00001 0.00001 2.08811 A21 2.00149 0.00000 0.00000 0.00013 0.00013 2.00161 A22 2.12364 0.00002 0.00000 0.00014 0.00014 2.12378 A23 2.04994 -0.00001 0.00000 -0.00014 -0.00014 2.04980 A24 2.04992 -0.00001 0.00000 0.00001 0.00001 2.04992 A25 1.80454 -0.00001 0.00000 -0.00003 -0.00003 1.80451 A26 1.59501 0.00000 0.00000 0.00005 0.00005 1.59506 A27 1.76423 -0.00001 0.00000 -0.00009 -0.00009 1.76415 A28 2.07422 0.00001 0.00000 0.00013 0.00013 2.07436 A29 2.08823 0.00000 0.00000 -0.00014 -0.00014 2.08809 A30 2.00158 0.00000 0.00000 0.00005 0.00005 2.00162 D1 1.13033 -0.00002 0.00000 0.00013 0.00013 1.13046 D2 -1.63777 -0.00001 0.00000 -0.00003 -0.00003 -1.63780 D3 3.07190 -0.00001 0.00000 0.00016 0.00016 3.07206 D4 0.30380 0.00000 0.00000 0.00000 0.00000 0.30379 D5 -0.60087 -0.00001 0.00000 0.00013 0.00013 -0.60074 D6 2.91421 0.00000 0.00000 -0.00004 -0.00004 2.91417 D7 0.00032 0.00000 0.00000 -0.00065 -0.00065 -0.00034 D8 -2.09619 0.00000 0.00000 -0.00080 -0.00080 -2.09700 D9 2.17128 0.00000 0.00000 -0.00085 -0.00085 2.17042 D10 -2.17031 0.00000 0.00000 -0.00070 -0.00070 -2.17101 D11 2.01637 0.00000 0.00000 -0.00085 -0.00085 2.01552 D12 0.00065 -0.00001 0.00000 -0.00090 -0.00090 -0.00025 D13 2.09701 0.00000 0.00000 -0.00065 -0.00065 2.09636 D14 0.00050 0.00000 0.00000 -0.00081 -0.00081 -0.00030 D15 -2.01521 0.00000 0.00000 -0.00086 -0.00086 -2.01607 D16 -1.13085 0.00002 0.00000 0.00057 0.00057 -1.13029 D17 -3.07228 0.00000 0.00000 0.00027 0.00027 -3.07201 D18 0.60080 0.00001 0.00000 0.00015 0.00015 0.60095 D19 1.63727 0.00001 0.00000 0.00069 0.00069 1.63796 D20 -0.30416 -0.00001 0.00000 0.00040 0.00040 -0.30376 D21 -2.91426 0.00000 0.00000 0.00028 0.00028 -2.91398 D22 0.00072 -0.00001 0.00000 -0.00079 -0.00079 -0.00007 D23 2.09737 -0.00001 0.00000 -0.00077 -0.00077 2.09660 D24 -2.17017 0.00000 0.00000 -0.00064 -0.00064 -2.17081 D25 2.17123 0.00000 0.00000 -0.00066 -0.00066 2.17058 D26 -2.01530 0.00000 0.00000 -0.00063 -0.00063 -2.01594 D27 0.00034 0.00001 0.00000 -0.00051 -0.00051 -0.00017 D28 -2.09606 0.00000 0.00000 -0.00073 -0.00073 -2.09679 D29 0.00059 0.00000 0.00000 -0.00070 -0.00070 -0.00012 D30 2.01623 0.00000 0.00000 -0.00058 -0.00058 2.01565 D31 1.12956 0.00001 0.00000 0.00050 0.00050 1.13005 D32 -1.63837 0.00000 0.00000 0.00048 0.00048 -1.63788 D33 -0.60170 0.00001 0.00000 0.00053 0.00053 -0.60117 D34 2.91356 0.00000 0.00000 0.00052 0.00052 2.91408 D35 3.07177 0.00000 0.00000 0.00013 0.00013 3.07191 D36 0.30385 0.00000 0.00000 0.00012 0.00012 0.30398 D37 -1.13000 0.00000 0.00000 0.00014 0.00014 -1.12986 D38 0.60103 0.00000 0.00000 0.00022 0.00022 0.60126 D39 -3.07216 0.00001 0.00000 0.00033 0.00033 -3.07182 D40 1.63793 0.00000 0.00000 0.00012 0.00012 1.63805 D41 -2.91423 0.00000 0.00000 0.00021 0.00021 -2.91402 D42 -0.30423 0.00001 0.00000 0.00031 0.00031 -0.30392 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001294 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-3.848295D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3382 1.5072 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1399 3.3831 1.555 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.086 1.1003 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0878 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5072 1.3382 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0917 1.0917 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1396 1.555 3.3831 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.1003 1.086 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0986 1.0878 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5072 1.3382 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.0986 1.0878 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.1003 1.086 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3382 1.5072 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0917 1.0917 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0878 1.0986 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.086 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3769 60.8273 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.641 121.9995 113.03 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8533 121.7089 113.1355 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0669 98.1445 111.3097 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4012 112.0983 112.7524 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6891 116.2912 106.7073 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6741 125.2196 125.2198 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4576 119.213 115.5639 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4519 115.564 119.2129 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3767 100.0 60.8263 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.637 113.03 121.9994 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8518 113.1355 121.7089 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0622 111.3097 98.1446 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4236 112.7525 112.0994 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6861 106.7073 116.2913 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4016 100.0 60.8273 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3925 112.7524 112.0983 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0835 111.3097 98.1445 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8491 113.1355 121.7089 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6395 113.03 121.9995 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6768 106.7073 116.2912 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6757 125.2198 125.2196 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4528 115.5639 119.213 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4517 119.2129 115.564 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3926 60.8263 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3874 112.0994 112.7525 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0831 98.1446 111.3097 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8443 121.7089 113.1355 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6466 121.9994 113.03 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6818 116.2913 106.7073 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7634 98.6649 118.7781 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8373 -80.6351 -60.5451 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0069 179.6026 -122.8021 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4062 0.3027 57.8747 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4273 -0.6314 -1.3808 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9719 -179.9314 179.2959 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0181 -0.0003 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.103 -115.0251 -120.4365 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.4051 122.2205 119.6818 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3495 -122.2211 -119.6817 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5294 122.7542 119.8818 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0375 -0.0003 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1499 115.0251 120.4366 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0288 0.0003 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4631 -122.7541 -119.8817 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7932 -118.7762 -98.666 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0289 122.8041 -179.6031 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4235 1.3828 0.6312 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8087 60.5466 80.6345 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.427 -57.8732 -0.3026 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9746 -179.2945 179.9317 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0413 0.0 -0.0003 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1703 120.4366 115.0251 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3417 -119.6817 -122.2211 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4025 119.6818 122.2205 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4685 -119.8817 -122.7541 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0196 0.0 -0.0003 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.0955 -120.4365 -115.0251 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0336 0.0 0.0003 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5216 119.8818 122.7542 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7188 118.7781 98.6649 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8715 -60.5451 -80.6351 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.475 -1.3808 -0.6314 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9347 179.2959 -179.9314 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9997 -122.8021 179.6026 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4095 57.8747 0.3027 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7441 -98.666 -118.7762 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4366 0.6312 1.3828 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0215 -179.6031 122.8041 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8464 80.6345 60.5466 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9729 179.9317 -179.2945 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4311 -0.3026 -57.8732 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175004 3.004112 1.665111 2 6 0 -0.102824 1.671890 1.902498 3 6 0 -0.031733 0.725936 0.898236 4 6 0 -1.580467 1.320989 -0.452833 5 6 0 -2.114005 2.445347 0.146885 6 6 0 -1.373219 3.599451 0.313228 7 1 0 0.047448 3.721964 2.453622 8 1 0 -0.702015 1.435890 2.764967 9 1 0 -2.969443 2.308407 0.785669 10 1 0 -0.651829 3.864913 -0.437201 11 1 0 -1.798837 4.432475 0.840727 12 1 0 0.934229 3.255528 0.947919 13 1 0 -0.316216 -0.289063 1.103635 14 1 0 0.714698 0.836713 0.133655 15 1 0 -0.872321 1.445851 -1.250934 16 1 0 -2.163708 0.420896 -0.507644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381433 0.000000 3 C 2.412659 1.381458 0.000000 4 C 3.224945 2.802525 2.139639 0.000000 5 C 2.802998 2.779436 2.802992 1.381486 0.000000 6 C 2.139863 2.802708 3.224734 2.412714 1.381445 7 H 1.073933 2.128174 3.376637 4.106370 3.409204 8 H 2.106696 1.076373 2.106656 3.337532 3.141190 9 H 3.338409 3.141650 3.338716 2.106688 1.076370 10 H 2.417509 3.253452 3.467144 2.708165 2.119973 11 H 2.572135 3.409494 4.106628 3.376733 2.128245 12 H 1.074243 2.120050 2.708207 3.468176 3.254195 13 H 3.376619 2.128158 1.073938 2.571613 3.409460 14 H 2.708181 2.120063 1.074251 2.417907 3.254142 15 H 3.468197 3.253822 2.417395 1.074256 2.120064 16 H 4.106513 3.408961 2.571939 1.073938 2.128210 6 7 8 9 10 6 C 0.000000 7 H 2.571885 0.000000 8 H 3.338044 2.425854 0.000000 9 H 2.106638 3.725835 3.133710 0.000000 10 H 1.074252 2.977630 4.019521 3.047861 0.000000 11 H 1.073935 2.552454 3.726290 2.425906 1.808551 12 H 2.417733 1.808614 3.047957 4.020202 2.192142 13 H 4.106402 4.247712 2.425764 3.726602 4.443234 14 H 3.467617 3.761933 3.047932 4.020435 3.370945 15 H 2.708412 4.444143 4.019523 3.047897 2.561765 16 H 3.376672 4.955337 3.725151 2.425812 3.761913 11 12 13 14 15 11 H 0.000000 12 H 2.977641 0.000000 13 H 4.955826 3.761913 0.000000 14 H 4.443795 2.561618 1.808595 0.000000 15 H 3.762101 3.372464 2.977108 2.192434 0.000000 16 H 4.247823 4.444212 2.552154 2.978152 1.808506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070156 1.206287 0.178103 2 6 0 -1.389545 -0.000199 -0.414129 3 6 0 -1.069780 -1.206372 0.178596 4 6 0 1.069859 -1.206307 0.178145 5 6 0 1.389892 0.000212 -0.413797 6 6 0 1.069707 1.206407 0.178626 7 1 0 -1.276226 2.123689 -0.340781 8 1 0 -1.566294 -0.000493 -1.475891 9 1 0 1.567415 0.000455 -1.475427 10 1 0 1.095451 1.280583 1.250005 11 1 0 1.276228 2.124122 -0.339528 12 1 0 -1.096691 1.280998 1.249416 13 1 0 -1.275923 -2.124023 -0.339829 14 1 0 -1.096240 -1.280620 1.249951 15 1 0 1.096194 -1.281182 1.249465 16 1 0 1.276230 -2.123701 -0.340643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351098 3.7592133 2.3804670 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09240 -1.03909 -0.94469 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66474 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56346 -0.54064 -0.52290 -0.50442 -0.48523 Alpha occ. eigenvalues -- -0.47661 -0.31353 -0.29211 Alpha virt. eigenvalues -- 0.14559 0.17074 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34070 0.35699 0.37636 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48103 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63304 0.84106 0.87176 0.96817 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00490 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08308 1.09475 1.12988 1.16180 1.18653 Alpha virt. eigenvalues -- 1.25691 1.25781 1.31743 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36833 1.37295 1.37356 1.40834 1.41339 Alpha virt. eigenvalues -- 1.43861 1.46670 1.47396 1.61234 1.78595 Alpha virt. eigenvalues -- 1.84852 1.86672 1.97392 2.11075 2.63469 Alpha virt. eigenvalues -- 2.69595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342250 0.439279 -0.105849 -0.020017 -0.032999 0.081082 2 C 0.439279 5.282032 0.439153 -0.033036 -0.086078 -0.033012 3 C -0.105849 0.439153 5.342260 0.081240 -0.033013 -0.020016 4 C -0.020017 -0.033036 0.081240 5.342219 0.439185 -0.105833 5 C -0.032999 -0.086078 -0.033013 0.439185 5.282048 0.439298 6 C 0.081082 -0.033012 -0.020016 -0.105833 0.439298 5.342179 7 H 0.392459 -0.044224 0.003248 0.000120 0.000416 -0.009494 8 H -0.043455 0.407756 -0.043467 0.000475 -0.000292 0.000475 9 H 0.000473 -0.000294 0.000476 -0.043470 0.407757 -0.043475 10 H -0.016298 -0.000077 0.000333 0.000910 -0.054321 0.395187 11 H -0.009493 0.000417 0.000120 0.003247 -0.044210 0.392458 12 H 0.395198 -0.054306 0.000908 0.000332 -0.000073 -0.016281 13 H 0.003248 -0.044226 0.392455 -0.009511 0.000417 0.000120 14 H 0.000909 -0.054303 0.395191 -0.016283 -0.000073 0.000333 15 H 0.000332 -0.000077 -0.016300 0.395178 -0.054299 0.000907 16 H 0.000120 0.000418 -0.009501 0.392455 -0.044219 0.003248 7 8 9 10 11 12 1 C 0.392459 -0.043455 0.000473 -0.016298 -0.009493 0.395198 2 C -0.044224 0.407756 -0.000294 -0.000077 0.000417 -0.054306 3 C 0.003248 -0.043467 0.000476 0.000333 0.000120 0.000908 4 C 0.000120 0.000475 -0.043470 0.000910 0.003247 0.000332 5 C 0.000416 -0.000292 0.407757 -0.054321 -0.044210 -0.000073 6 C -0.009494 0.000475 -0.043475 0.395187 0.392458 -0.016281 7 H 0.468317 -0.002368 -0.000007 0.000227 -0.000081 -0.023480 8 H -0.002368 0.469713 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469777 0.002375 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477475 -0.023490 -0.001576 11 H -0.000081 -0.000007 -0.002369 -0.023490 0.468332 0.000226 12 H -0.023480 0.002373 -0.000006 -0.001576 0.000226 0.477405 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000909 0.000332 0.000120 2 C -0.044226 -0.054303 -0.000077 0.000418 3 C 0.392455 0.395191 -0.016300 -0.009501 4 C -0.009511 -0.016283 0.395178 0.392455 5 C 0.000417 -0.000073 -0.054299 -0.044219 6 C 0.000120 0.000333 0.000907 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002371 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468332 -0.023481 0.000226 -0.000081 14 H -0.023481 0.477421 -0.001576 0.000227 15 H 0.000226 -0.001576 0.477453 -0.023494 16 H -0.000081 0.000227 -0.023494 0.468364 Mulliken charges: 1 1 C -0.427241 2 C -0.219422 3 C -0.427239 4 C -0.427209 5 C -0.219542 6 C -0.427175 7 H 0.214960 8 H 0.208770 9 H 0.208732 10 H 0.217619 11 H 0.214943 12 H 0.217638 13 H 0.214969 14 H 0.217625 15 H 0.217640 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005357 2 C -0.010652 3 C 0.005355 4 C 0.005364 5 C -0.010811 6 C 0.005386 Electronic spatial extent (au): = 587.7520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8239 YY= -35.7153 ZZ= -36.1432 XY= 0.0001 XZ= -0.0022 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9298 YY= 3.1788 ZZ= 2.7510 XY= 0.0001 XZ= -0.0022 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0022 ZZZ= 1.4123 XYY= 0.0004 XXY= -0.0006 XXZ= -2.2453 XZZ= -0.0026 YZZ= -0.0005 YYZ= -1.4204 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1249 YYYY= -307.7548 ZZZZ= -89.1448 XXXY= 0.0000 XXXZ= -0.0157 YYYX= 0.0055 YYYZ= -0.0004 ZZZX= -0.0035 ZZZY= 0.0000 XXYY= -116.4607 XXZZ= -75.9909 YYZZ= -68.2322 XXYZ= -0.0015 YYXZ= -0.0020 ZZXY= -0.0031 N-N= 2.288386740120D+02 E-N=-9.960230783458D+02 KE= 2.312137700200D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G*|C6H10|SM1712|21-Oct-2015 |0||# opt=(calcfc,qst2,noeigen) freq hf/3-21g* geom=connectivity||Titl e Card Required||0,1|C,0.1750043455,3.004112278,1.665111132|C,-0.10282 37698,1.6718901532,1.9024983497|C,-0.0317328677,0.7259360047,0.8982363 503|C,-1.5804670906,1.3209892981,-0.4528332178|C,-2.1140053779,2.44534 69481,0.1468847208|C,-1.3732192297,3.5994508044,0.3132280199|H,0.04744 83029,3.7219642716,2.4536221769|H,-0.7020147562,1.4358901946,2.7649673 894|H,-2.9694428887,2.3084067177,0.7856694005|H,-0.6518288414,3.864912 7404,-0.4372011907|H,-1.7988365319,4.4324752053,0.840727436|H,0.934229 4312,3.255528101,0.947918776|H,-0.3162160253,-0.2890631619,1.103634716 1|H,0.7146979298,0.8367128108,0.1336554704|H,-0.8723210559,1.445850719 9,-1.2509340189|H,-2.1637083246,0.4208963441,-0.5076441007||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6028024|RMSD=7.778e-009|RMSF=2.089e-0 05|Dipole=0.0429137,0.010866,-0.0439022|Quadrupole=-1.3308613,1.829642 4,-0.4987811,1.3246668,-2.9414543,1.2295221|PG=C01 [X(C6H10)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 15:47:20 2015. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G* Freq --------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1750043455,3.004112278,1.665111132 C,0,-0.1028237698,1.6718901532,1.9024983497 C,0,-0.0317328677,0.7259360047,0.8982363503 C,0,-1.5804670906,1.3209892981,-0.4528332178 C,0,-2.1140053779,2.4453469481,0.1468847208 C,0,-1.3732192297,3.5994508044,0.3132280199 H,0,0.0474483029,3.7219642716,2.4536221769 H,0,-0.7020147562,1.4358901946,2.7649673894 H,0,-2.9694428887,2.3084067177,0.7856694005 H,0,-0.6518288414,3.8649127404,-0.4372011907 H,0,-1.7988365319,4.4324752053,0.840727436 H,0,0.9342294312,3.255528101,0.947918776 H,0,-0.3162160253,-0.2890631619,1.1036347161 H,0,0.7146979298,0.8367128108,0.1336554704 H,0,-0.8723210559,1.4458507199,-1.2509340189 H,0,-2.1637083246,0.4208963441,-0.5076441007 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) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1396 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3769 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.641 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8533 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0669 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4012 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6891 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6741 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4576 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4519 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3767 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.637 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8518 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0622 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4236 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6861 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4016 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3925 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0835 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8491 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6395 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6768 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6757 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4528 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4517 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3926 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3874 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0831 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8443 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6466 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6818 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7634 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8373 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0069 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4062 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4273 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9719 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0181 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.103 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.4051 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3495 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5294 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0375 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1499 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0288 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4631 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7932 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0289 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4235 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8087 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.427 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9746 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0413 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1703 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3417 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4025 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4685 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0196 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.0955 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0336 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5216 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7188 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8715 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.475 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9347 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9997 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4095 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7441 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4366 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0215 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8464 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9729 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4311 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 0.175004 3.004112 1.665111 2 6 0 -0.102824 1.671890 1.902498 3 6 0 -0.031733 0.725936 0.898236 4 6 0 -1.580467 1.320989 -0.452833 5 6 0 -2.114005 2.445347 0.146885 6 6 0 -1.373219 3.599451 0.313228 7 1 0 0.047448 3.721964 2.453622 8 1 0 -0.702015 1.435890 2.764967 9 1 0 -2.969443 2.308407 0.785669 10 1 0 -0.651829 3.864913 -0.437201 11 1 0 -1.798837 4.432475 0.840727 12 1 0 0.934229 3.255528 0.947919 13 1 0 -0.316216 -0.289063 1.103635 14 1 0 0.714698 0.836713 0.133655 15 1 0 -0.872321 1.445851 -1.250934 16 1 0 -2.163708 0.420896 -0.507644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381433 0.000000 3 C 2.412659 1.381458 0.000000 4 C 3.224945 2.802525 2.139639 0.000000 5 C 2.802998 2.779436 2.802992 1.381486 0.000000 6 C 2.139863 2.802708 3.224734 2.412714 1.381445 7 H 1.073933 2.128174 3.376637 4.106370 3.409204 8 H 2.106696 1.076373 2.106656 3.337532 3.141190 9 H 3.338409 3.141650 3.338716 2.106688 1.076370 10 H 2.417509 3.253452 3.467144 2.708165 2.119973 11 H 2.572135 3.409494 4.106628 3.376733 2.128245 12 H 1.074243 2.120050 2.708207 3.468176 3.254195 13 H 3.376619 2.128158 1.073938 2.571613 3.409460 14 H 2.708181 2.120063 1.074251 2.417907 3.254142 15 H 3.468197 3.253822 2.417395 1.074256 2.120064 16 H 4.106513 3.408961 2.571939 1.073938 2.128210 6 7 8 9 10 6 C 0.000000 7 H 2.571885 0.000000 8 H 3.338044 2.425854 0.000000 9 H 2.106638 3.725835 3.133710 0.000000 10 H 1.074252 2.977630 4.019521 3.047861 0.000000 11 H 1.073935 2.552454 3.726290 2.425906 1.808551 12 H 2.417733 1.808614 3.047957 4.020202 2.192142 13 H 4.106402 4.247712 2.425764 3.726602 4.443234 14 H 3.467617 3.761933 3.047932 4.020435 3.370945 15 H 2.708412 4.444143 4.019523 3.047897 2.561765 16 H 3.376672 4.955337 3.725151 2.425812 3.761913 11 12 13 14 15 11 H 0.000000 12 H 2.977641 0.000000 13 H 4.955826 3.761913 0.000000 14 H 4.443795 2.561618 1.808595 0.000000 15 H 3.762101 3.372464 2.977108 2.192434 0.000000 16 H 4.247823 4.444212 2.552154 2.978152 1.808506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070156 1.206287 0.178103 2 6 0 -1.389545 -0.000199 -0.414129 3 6 0 -1.069780 -1.206372 0.178596 4 6 0 1.069859 -1.206307 0.178145 5 6 0 1.389892 0.000212 -0.413797 6 6 0 1.069707 1.206407 0.178626 7 1 0 -1.276226 2.123689 -0.340781 8 1 0 -1.566294 -0.000493 -1.475891 9 1 0 1.567415 0.000455 -1.475427 10 1 0 1.095451 1.280583 1.250005 11 1 0 1.276228 2.124122 -0.339528 12 1 0 -1.096691 1.280998 1.249416 13 1 0 -1.275923 -2.124023 -0.339829 14 1 0 -1.096240 -1.280620 1.249951 15 1 0 1.096194 -1.281182 1.249465 16 1 0 1.276230 -2.123701 -0.340643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351098 3.7592133 2.3804670 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8386740120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sm1712\Computational\Conformer optimization\gauss files\qts2new\take13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802439 A.U. after 1 cycles NFock= 1 Conv=0.64D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.21D-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= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.97D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.68D-12 3.56D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.94D-14 4.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-12 4.63D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09240 -1.03909 -0.94469 -0.87852 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66474 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56346 -0.54064 -0.52290 -0.50442 -0.48523 Alpha occ. eigenvalues -- -0.47661 -0.31353 -0.29211 Alpha virt. eigenvalues -- 0.14559 0.17074 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34070 0.35699 0.37636 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48103 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63304 0.84106 0.87176 0.96817 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00490 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08308 1.09475 1.12988 1.16180 1.18653 Alpha virt. eigenvalues -- 1.25691 1.25781 1.31743 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36833 1.37295 1.37356 1.40834 1.41339 Alpha virt. eigenvalues -- 1.43861 1.46670 1.47396 1.61234 1.78595 Alpha virt. eigenvalues -- 1.84852 1.86672 1.97392 2.11075 2.63469 Alpha virt. eigenvalues -- 2.69595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342250 0.439279 -0.105849 -0.020017 -0.032999 0.081082 2 C 0.439279 5.282033 0.439153 -0.033036 -0.086078 -0.033012 3 C -0.105849 0.439153 5.342260 0.081240 -0.033013 -0.020016 4 C -0.020017 -0.033036 0.081240 5.342219 0.439185 -0.105833 5 C -0.032999 -0.086078 -0.033013 0.439185 5.282048 0.439298 6 C 0.081082 -0.033012 -0.020016 -0.105833 0.439298 5.342179 7 H 0.392459 -0.044224 0.003248 0.000120 0.000416 -0.009494 8 H -0.043455 0.407756 -0.043467 0.000475 -0.000292 0.000475 9 H 0.000473 -0.000294 0.000476 -0.043470 0.407757 -0.043475 10 H -0.016298 -0.000077 0.000333 0.000910 -0.054321 0.395187 11 H -0.009493 0.000417 0.000120 0.003247 -0.044210 0.392458 12 H 0.395198 -0.054306 0.000908 0.000332 -0.000073 -0.016281 13 H 0.003248 -0.044226 0.392455 -0.009511 0.000417 0.000120 14 H 0.000909 -0.054303 0.395191 -0.016283 -0.000073 0.000333 15 H 0.000332 -0.000077 -0.016300 0.395178 -0.054299 0.000907 16 H 0.000120 0.000418 -0.009501 0.392455 -0.044219 0.003248 7 8 9 10 11 12 1 C 0.392459 -0.043455 0.000473 -0.016298 -0.009493 0.395198 2 C -0.044224 0.407756 -0.000294 -0.000077 0.000417 -0.054306 3 C 0.003248 -0.043467 0.000476 0.000333 0.000120 0.000908 4 C 0.000120 0.000475 -0.043470 0.000910 0.003247 0.000332 5 C 0.000416 -0.000292 0.407757 -0.054321 -0.044210 -0.000073 6 C -0.009494 0.000475 -0.043475 0.395187 0.392458 -0.016281 7 H 0.468317 -0.002368 -0.000007 0.000227 -0.000081 -0.023480 8 H -0.002368 0.469713 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469777 0.002375 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477475 -0.023490 -0.001576 11 H -0.000081 -0.000007 -0.002369 -0.023490 0.468332 0.000226 12 H -0.023480 0.002373 -0.000006 -0.001576 0.000226 0.477405 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001746 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000909 0.000332 0.000120 2 C -0.044226 -0.054303 -0.000077 0.000418 3 C 0.392455 0.395191 -0.016300 -0.009501 4 C -0.009511 -0.016283 0.395178 0.392455 5 C 0.000417 -0.000073 -0.054299 -0.044219 6 C 0.000120 0.000333 0.000907 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002371 10 H -0.000004 -0.000069 0.001746 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468332 -0.023481 0.000226 -0.000081 14 H -0.023481 0.477421 -0.001576 0.000227 15 H 0.000226 -0.001576 0.477453 -0.023494 16 H -0.000081 0.000227 -0.023494 0.468364 Mulliken charges: 1 1 C -0.427241 2 C -0.219422 3 C -0.427239 4 C -0.427209 5 C -0.219542 6 C -0.427175 7 H 0.214960 8 H 0.208770 9 H 0.208732 10 H 0.217619 11 H 0.214943 12 H 0.217638 13 H 0.214969 14 H 0.217625 15 H 0.217640 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005357 2 C -0.010652 3 C 0.005355 4 C 0.005364 5 C -0.010811 6 C 0.005386 APT charges: 1 1 C 0.064247 2 C -0.168910 3 C 0.064425 4 C 0.064450 5 C -0.169040 6 C 0.064505 7 H 0.004978 8 H 0.022926 9 H 0.022905 10 H 0.003671 11 H 0.004940 12 H 0.003730 13 H 0.004947 14 H 0.003676 15 H 0.003669 16 H 0.004881 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072955 2 C -0.145985 3 C 0.073048 4 C 0.073000 5 C -0.146135 6 C 0.073117 Electronic spatial extent (au): = 587.7520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8239 YY= -35.7153 ZZ= -36.1432 XY= 0.0001 XZ= -0.0022 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9298 YY= 3.1788 ZZ= 2.7510 XY= 0.0001 XZ= -0.0022 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0022 ZZZ= 1.4123 XYY= 0.0004 XXY= -0.0006 XXZ= -2.2453 XZZ= -0.0026 YZZ= -0.0005 YYZ= -1.4204 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1249 YYYY= -307.7548 ZZZZ= -89.1448 XXXY= 0.0000 XXXZ= -0.0157 YYYX= 0.0055 YYYZ= -0.0004 ZZZX= -0.0035 ZZZY= 0.0000 XXYY= -116.4607 XXZZ= -75.9909 YYZZ= -68.2322 XXYZ= -0.0015 YYXZ= -0.0020 ZZXY= -0.0031 N-N= 2.288386740120D+02 E-N=-9.960230783775D+02 KE= 2.312137700296D+02 Exact polarizability: 63.737 -0.002 74.231 -0.007 0.003 50.336 Approx polarizability: 59.553 -0.002 74.150 -0.007 0.004 47.598 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0875 -3.1256 -2.3796 -0.0004 0.0004 0.0005 Low frequencies --- 1.5901 155.2755 382.1240 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2509770 1.1581114 0.3270918 Diagonal vibrational hyperpolarizability: 0.0110605 -0.0283200 -0.5209375 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.0875 155.2755 382.1240 Red. masses -- 8.4539 2.2248 5.3923 Frc consts -- 3.5152 0.0316 0.4639 IR Inten -- 1.6279 0.0000 0.0610 Raman Activ -- 27.0164 0.1936 41.9861 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3146 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2810 441.9159 459.3036 Red. masses -- 4.5465 2.1413 2.1482 Frc consts -- 0.4185 0.2464 0.2670 IR Inten -- 0.0000 12.2371 0.0356 Raman Activ -- 21.0728 18.1656 1.7699 Depolar (P) -- 0.7500 0.7500 0.1208 Depolar (U) -- 0.8571 0.8571 0.2156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.04 0.05 2 6 0.00 0.14 0.00 0.16 0.00 -0.01 0.14 0.00 -0.10 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.06 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.13 0.00 -0.13 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.06 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.10 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.48 0.00 -0.16 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.45 0.00 -0.18 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.17 -0.25 0.07 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.03 0.17 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.19 -0.16 0.05 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.10 14 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.19 0.16 0.05 15 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 0.17 0.25 0.07 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.03 0.17 7 8 9 A A A Frequencies -- 459.8263 494.2535 858.5434 Red. masses -- 1.7217 1.8143 1.4370 Frc consts -- 0.2145 0.2611 0.6240 IR Inten -- 2.7252 0.0411 0.1278 Raman Activ -- 0.6614 8.1948 5.1434 Depolar (P) -- 0.7203 0.1996 0.7299 Depolar (U) -- 0.8374 0.3328 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.03 -0.01 2 6 0.02 0.00 0.13 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 -0.05 -0.08 -0.02 0.00 -0.03 -0.01 4 6 -0.02 0.08 0.02 0.05 -0.09 -0.02 0.00 -0.03 -0.01 5 6 0.04 0.00 -0.11 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.02 -0.08 0.02 0.05 0.08 -0.02 0.00 0.04 -0.01 7 1 0.03 -0.04 -0.29 0.01 -0.03 -0.25 -0.38 0.03 0.12 8 1 0.09 0.00 0.11 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.18 0.00 -0.08 -0.32 0.00 0.04 0.23 0.00 0.07 10 1 -0.11 -0.34 0.04 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 0.04 0.04 0.26 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 -0.07 0.38 -0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 0.03 0.04 -0.29 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 -0.07 -0.38 -0.05 -0.12 -0.32 -0.04 0.21 0.08 0.00 15 1 -0.11 0.34 0.04 0.12 -0.32 -0.04 -0.21 0.08 -0.01 16 1 0.04 -0.04 0.26 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4972 872.1215 886.0982 Red. masses -- 1.2604 1.4579 1.0881 Frc consts -- 0.5563 0.6533 0.5034 IR Inten -- 15.8917 71.9320 7.4292 Raman Activ -- 1.1326 6.2412 0.6270 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.38 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 11 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.13 0.02 -0.02 -0.18 -0.18 0.01 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2922 1085.2843 1105.8265 Red. masses -- 1.2297 1.0422 1.8283 Frc consts -- 0.6976 0.7233 1.3172 IR Inten -- 0.0000 0.0000 2.6509 Raman Activ -- 0.7794 3.8334 7.1649 Depolar (P) -- 0.7500 0.7500 0.0469 Depolar (U) -- 0.8571 0.8571 0.0896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3338 1131.1391 1160.7617 Red. masses -- 1.0766 1.9132 1.2594 Frc consts -- 0.7947 1.4423 0.9998 IR Inten -- 0.2042 26.4570 0.1526 Raman Activ -- 0.0001 0.1140 19.2676 Depolar (P) -- 0.7027 0.7499 0.3208 Depolar (U) -- 0.8254 0.8571 0.4857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5987 1188.2395 1198.2626 Red. masses -- 1.2210 1.2188 1.2364 Frc consts -- 0.9723 1.0139 1.0460 IR Inten -- 31.5248 0.0002 0.0002 Raman Activ -- 2.9788 5.4137 6.9393 Depolar (P) -- 0.7500 0.1487 0.7500 Depolar (U) -- 0.8571 0.2589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5752 1396.5246 1403.1367 Red. masses -- 1.2707 1.4487 2.0928 Frc consts -- 1.1117 1.6646 2.4277 IR Inten -- 20.3612 3.5397 2.1018 Raman Activ -- 3.2417 7.0472 2.6183 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 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.10 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6937 1423.5446 1582.9967 Red. masses -- 1.8756 1.3469 1.3353 Frc consts -- 2.2211 1.6081 1.9715 IR Inten -- 0.1061 0.0000 10.4121 Raman Activ -- 9.9383 8.8399 0.0174 Depolar (P) -- 0.0499 0.7500 0.7498 Depolar (U) -- 0.0951 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7571 1671.4588 1687.0922 Red. masses -- 1.1983 1.2690 1.5060 Frc consts -- 1.8069 2.0889 2.5256 IR Inten -- 0.0000 0.5779 0.0713 Raman Activ -- 9.3270 3.5439 23.4117 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.08 -0.03 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.08 -0.03 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.07 0.02 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.07 -0.25 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.09 -0.32 0.05 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.07 -0.26 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.09 -0.32 0.05 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.08 0.29 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.10 -0.35 -0.05 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.10 -0.35 -0.05 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.08 0.29 31 32 33 A A A Frequencies -- 1687.1792 1747.5461 3302.0090 Red. masses -- 1.2405 2.8540 1.0708 Frc consts -- 2.0805 5.1353 6.8792 IR Inten -- 8.4571 0.0000 0.3696 Raman Activ -- 10.5529 22.1549 20.5898 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 -0.06 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 0.00 0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.06 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.00 0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.01 0.16 0.34 0.01 0.00 -0.20 0.05 -0.21 0.13 8 1 0.00 -0.01 0.04 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 -0.01 0.04 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 0.07 0.33 -0.06 0.01 0.30 -0.07 0.00 0.01 0.18 11 1 -0.01 0.16 0.34 0.01 0.00 0.20 0.05 0.21 -0.13 12 1 -0.07 0.33 -0.06 0.01 -0.30 0.08 0.00 -0.01 -0.18 13 1 0.02 -0.15 0.32 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.06 -0.31 -0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.19 15 1 0.06 -0.31 -0.06 -0.01 0.30 0.08 0.00 -0.01 0.19 16 1 -0.02 -0.15 0.32 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8208 3307.3146 3308.9409 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8061 6.9703 6.9379 IR Inten -- 0.0007 27.4498 31.0988 Raman Activ -- 26.9795 77.5907 2.1988 Depolar (P) -- 0.7500 0.7016 0.7497 Depolar (U) -- 0.8571 0.8247 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 -0.01 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 0.01 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.15 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4606 3324.5976 3379.7413 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9317 7.5042 IR Inten -- 30.9317 1.1103 0.0002 Raman Activ -- 0.2722 361.9081 23.5120 Depolar (P) -- 0.7357 0.0786 0.7500 Depolar (U) -- 0.8477 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.33 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.37 0.00 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.00 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8449 3396.7831 3403.6114 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5208 7.5728 7.6027 IR Inten -- 1.5822 12.5731 40.1027 Raman Activ -- 36.0623 92.0316 97.8170 Depolar (P) -- 0.7500 0.7500 0.6033 Depolar (U) -- 0.8571 0.8571 0.7526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.32 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.94873 480.08481 758.14585 X 1.00000 -0.00003 -0.00002 Y 0.00003 1.00000 0.00000 Z 0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18041 0.11424 Rotational constants (GHZ): 4.53511 3.75921 2.38047 1 imaginary frequencies ignored. Zero-point vibrational energy 398748.9 (Joules/Mol) 95.30327 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.41 549.79 568.72 635.82 660.83 (Kelvin) 661.59 711.12 1235.25 1245.26 1254.79 1274.90 1411.86 1561.48 1591.04 1610.47 1627.45 1670.08 1672.72 1709.61 1724.03 1753.26 2009.28 2018.80 2039.74 2048.16 2277.58 2301.69 2404.85 2427.35 2427.47 2514.33 4750.85 4752.02 4758.48 4760.82 4773.08 4783.35 4862.69 4868.59 4887.21 4897.03 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123030 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.559 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.597 8.940 Vibration 1 0.620 1.897 2.607 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257063D-56 -56.589961 -130.303200 Total V=0 0.185241D+14 13.267738 30.550096 Vib (Bot) 0.645575D-69 -69.190054 -159.315986 Vib (Bot) 1 0.130385D+01 0.115226 0.265318 Vib (Bot) 2 0.472456D+00 -0.325639 -0.749811 Vib (Bot) 3 0.452463D+00 -0.344417 -0.793050 Vib (Bot) 4 0.390588D+00 -0.408281 -0.940101 Vib (Bot) 5 0.370531D+00 -0.431176 -0.992819 Vib (Bot) 6 0.369949D+00 -0.431858 -0.994389 Vib (Bot) 7 0.334220D+00 -0.475967 -1.095956 Vib (V=0) 0.465206D+01 0.667645 1.537310 Vib (V=0) 1 0.189643D+01 0.277936 0.639972 Vib (V=0) 2 0.118791D+01 0.074782 0.172192 Vib (V=0) 3 0.117433D+01 0.069791 0.160699 Vib (V=0) 4 0.113448D+01 0.054795 0.126171 Vib (V=0) 5 0.112233D+01 0.050120 0.115406 Vib (V=0) 6 0.112198D+01 0.049986 0.115097 Vib (V=0) 7 0.110142D+01 0.041952 0.096598 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136237D+06 5.134295 11.822152 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013794 -0.000022398 0.000048273 2 6 0.000052437 0.000030866 -0.000001870 3 6 -0.000049199 -0.000030487 0.000005771 4 6 0.000022119 -0.000015516 -0.000036304 5 6 0.000015355 0.000023519 0.000030206 6 6 -0.000036633 0.000004254 -0.000070217 7 1 0.000005307 0.000000288 0.000002182 8 1 0.000008310 0.000006156 -0.000001323 9 1 -0.000002114 -0.000000537 -0.000001807 10 1 0.000002309 0.000005598 0.000002300 11 1 -0.000000888 -0.000010614 0.000016576 12 1 -0.000000464 0.000002271 -0.000001139 13 1 0.000004972 -0.000001629 -0.000001324 14 1 -0.000003994 0.000002375 -0.000003026 15 1 0.000002896 0.000003944 0.000003742 16 1 -0.000006618 0.000001909 0.000007960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070217 RMS 0.000020890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038380 RMS 0.000009013 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07804 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03080 0.03118 0.03762 0.03993 Eigenvalues --- 0.04923 0.04998 0.05486 0.05885 0.06444 Eigenvalues --- 0.06457 0.06622 0.06645 0.06915 0.07538 Eigenvalues --- 0.08522 0.08742 0.10158 0.13076 0.13196 Eigenvalues --- 0.14243 0.16304 0.22106 0.38562 0.38612 Eigenvalues --- 0.38964 0.39087 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48018 Eigenvalues --- 0.48502 0.57776 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.55523 -0.55514 -0.15002 -0.15000 0.14998 R1 D34 D41 D6 D21 1 0.14997 0.11755 0.11743 -0.11737 -0.11734 Angle between quadratic step and forces= 66.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037992 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 -0.00002 0.00000 0.00002 0.00002 2.61055 R2 4.04375 0.00004 0.00000 0.00023 0.00023 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61058 0.00002 0.00000 -0.00002 -0.00002 2.61055 R6 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R7 4.04333 0.00000 0.00000 0.00065 0.00065 4.04398 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61063 0.00002 0.00000 -0.00008 -0.00008 2.61055 R11 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61055 -0.00002 0.00000 0.00000 0.00000 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80427 0.00000 0.00000 0.00015 0.00015 1.80442 A2 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A3 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A4 1.76395 0.00001 0.00000 0.00011 0.00011 1.76406 A5 1.59525 -0.00001 0.00000 -0.00013 -0.00013 1.59512 A6 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A7 2.12361 0.00002 0.00000 0.00018 0.00018 2.12379 A8 2.05002 -0.00002 0.00000 -0.00013 -0.00013 2.04989 A9 2.04992 -0.00001 0.00000 -0.00003 -0.00003 2.04989 A10 1.80426 0.00001 0.00000 0.00015 0.00015 1.80442 A11 2.08806 0.00000 0.00000 0.00004 0.00004 2.08810 A12 2.07436 0.00000 0.00000 0.00003 0.00003 2.07439 A13 1.76387 0.00001 0.00000 0.00019 0.00019 1.76406 A14 1.59564 -0.00001 0.00000 -0.00052 -0.00052 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80470 -0.00001 0.00000 -0.00028 -0.00028 1.80442 A17 1.59510 0.00000 0.00000 0.00002 0.00002 1.59512 A18 1.76424 0.00000 0.00000 -0.00018 -0.00018 1.76406 A19 2.07431 0.00000 0.00000 0.00008 0.00008 2.07439 A20 2.08810 -0.00001 0.00000 0.00000 0.00000 2.08810 A21 2.00149 0.00000 0.00000 0.00016 0.00016 2.00165 A22 2.12364 0.00002 0.00000 0.00015 0.00015 2.12379 A23 2.04994 -0.00001 0.00000 -0.00004 -0.00004 2.04989 A24 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04989 A25 1.80454 -0.00001 0.00000 -0.00012 -0.00012 1.80442 A26 1.59501 0.00000 0.00000 0.00011 0.00011 1.59512 A27 1.76423 -0.00001 0.00000 -0.00017 -0.00017 1.76406 A28 2.07422 0.00001 0.00000 0.00016 0.00016 2.07439 A29 2.08823 0.00000 0.00000 -0.00013 -0.00013 2.08810 A30 2.00158 0.00000 0.00000 0.00008 0.00008 2.00165 D1 1.13033 -0.00002 0.00000 -0.00019 -0.00019 1.13015 D2 -1.63777 -0.00001 0.00000 -0.00024 -0.00024 -1.63801 D3 3.07190 -0.00001 0.00000 0.00004 0.00004 3.07194 D4 0.30380 0.00000 0.00000 -0.00001 -0.00001 0.30379 D5 -0.60087 -0.00001 0.00000 -0.00013 -0.00013 -0.60100 D6 2.91421 0.00000 0.00000 -0.00018 -0.00018 2.91404 D7 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D8 -2.09619 0.00000 0.00000 -0.00050 -0.00050 -2.09669 D9 2.17128 0.00000 0.00000 -0.00058 -0.00058 2.17070 D10 -2.17031 0.00000 0.00000 -0.00039 -0.00039 -2.17070 D11 2.01637 0.00000 0.00000 -0.00057 -0.00057 2.01580 D12 0.00065 -0.00001 0.00000 -0.00065 -0.00065 0.00000 D13 2.09701 0.00000 0.00000 -0.00032 -0.00032 2.09669 D14 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D15 -2.01521 0.00000 0.00000 -0.00059 -0.00059 -2.01580 D16 -1.13085 0.00002 0.00000 0.00071 0.00071 -1.13015 D17 -3.07228 0.00000 0.00000 0.00034 0.00034 -3.07194 D18 0.60080 0.00001 0.00000 0.00019 0.00019 0.60100 D19 1.63727 0.00001 0.00000 0.00074 0.00074 1.63801 D20 -0.30416 -0.00001 0.00000 0.00037 0.00037 -0.30379 D21 -2.91426 0.00000 0.00000 0.00022 0.00022 -2.91404 D22 0.00072 -0.00001 0.00000 -0.00072 -0.00072 0.00000 D23 2.09737 -0.00001 0.00000 -0.00068 -0.00068 2.09669 D24 -2.17017 0.00000 0.00000 -0.00053 -0.00053 -2.17070 D25 2.17123 0.00000 0.00000 -0.00053 -0.00053 2.17070 D26 -2.01530 0.00000 0.00000 -0.00049 -0.00049 -2.01580 D27 0.00034 0.00001 0.00000 -0.00034 -0.00034 0.00000 D28 -2.09606 0.00000 0.00000 -0.00063 -0.00063 -2.09669 D29 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D30 2.01623 0.00000 0.00000 -0.00043 -0.00043 2.01580 D31 1.12956 0.00001 0.00000 0.00059 0.00059 1.13015 D32 -1.63837 0.00000 0.00000 0.00036 0.00036 -1.63801 D33 -0.60170 0.00001 0.00000 0.00071 0.00071 -0.60100 D34 2.91356 0.00000 0.00000 0.00047 0.00047 2.91404 D35 3.07177 0.00000 0.00000 0.00017 0.00017 3.07194 D36 0.30385 0.00000 0.00000 -0.00006 -0.00006 0.30379 D37 -1.13000 0.00000 0.00000 -0.00015 -0.00015 -1.13015 D38 0.60103 0.00000 0.00000 -0.00004 -0.00004 0.60100 D39 -3.07216 0.00001 0.00000 0.00021 0.00021 -3.07194 D40 1.63793 0.00000 0.00000 0.00008 0.00008 1.63801 D41 -2.91423 0.00000 0.00000 0.00019 0.00019 -2.91404 D42 -0.30423 0.00001 0.00000 0.00044 0.00044 -0.30379 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001056 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-5.116833D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1396 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3769 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.641 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8533 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0669 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4012 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6891 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6741 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4576 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4519 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3767 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.637 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8518 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0622 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4236 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6861 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4016 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3925 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0835 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8491 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6395 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6768 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6757 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4528 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4517 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3926 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3874 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0831 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8443 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6466 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6818 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7634 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8373 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0069 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4062 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4273 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9719 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0181 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.103 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.4051 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3495 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.5294 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0375 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1499 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0288 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4631 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7932 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0289 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4235 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8087 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.427 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9746 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0413 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1703 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3417 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4025 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4685 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0196 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.0955 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0336 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5216 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7188 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8715 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.475 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9347 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9997 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4095 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7441 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4366 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0215 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8464 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9729 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4311 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RHF|3-21G*|C6H10|SM1712|21-Oct-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G* Freq|| Title Card Required||0,1|C,0.1750043455,3.004112278,1.665111132|C,-0.1 028237698,1.6718901532,1.9024983497|C,-0.0317328677,0.7259360047,0.898 2363503|C,-1.5804670906,1.3209892981,-0.4528332178|C,-2.1140053779,2.4 453469481,0.1468847208|C,-1.3732192297,3.5994508044,0.3132280199|H,0.0 474483029,3.7219642716,2.4536221769|H,-0.7020147562,1.4358901946,2.764 9673894|H,-2.9694428887,2.3084067177,0.7856694005|H,-0.6518288414,3.86 49127404,-0.4372011907|H,-1.7988365319,4.4324752053,0.840727436|H,0.93 42294312,3.255528101,0.947918776|H,-0.3162160253,-0.2890631619,1.10363 47161|H,0.7146979298,0.8367128108,0.1336554704|H,-0.8723210559,1.44585 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 15:47:25 2015.