Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3832. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.14775 -0.79506 -1.35356 C -1.1709 -0.72133 -2.6848 C -0.59808 0.26063 -0.43374 C 0.52897 -0.54506 0.25706 C 0.35963 -1.87262 -0.42965 C 1.28185 -2.47469 -1.18146 H -1.54293 -1.68864 -0.8662 H -0.78769 0.14829 -3.21566 H -1.57716 -1.52233 -3.29684 H -0.22596 1.14481 -0.96783 H -1.33872 0.62099 0.29495 H 0.37307 -0.6027 1.34415 H 1.52367 -0.10593 0.10456 H -0.61043 -2.35525 -0.29465 H 1.09692 -3.43392 -1.65783 H 2.26274 -2.03233 -1.34598 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.34589 -1.8628 -0.43807 C 0.51523 -0.53523 0.24863 C 1.2681 -2.46487 -1.18988 C -1.18464 -0.7115 -2.69322 C -1.16149 -0.78523 -1.36198 C -0.61182 0.27045 -0.44217 H -0.62418 -2.34542 -0.30307 H 1.50992 -0.0961 0.09613 H 0.35933 -0.59288 1.33573 H 2.24899 -2.02251 -1.35441 H 1.08317 -3.42409 -1.66626 H -1.59091 -1.5125 -3.30526 H -0.80144 0.15811 -3.22409 H -1.55668 -1.67882 -0.87462 H -1.35246 0.63081 0.28653 H -0.23971 1.15463 -0.97626 Iteration 1 RMS(Cart)= 0.09447532 RMS(Int)= 0.90993939 Iteration 2 RMS(Cart)= 0.05306320 RMS(Int)= 0.90420765 Iteration 3 RMS(Cart)= 0.04850765 RMS(Int)= 0.90236029 Iteration 4 RMS(Cart)= 0.04419218 RMS(Int)= 0.90315583 Iteration 5 RMS(Cart)= 0.03925651 RMS(Int)= 0.90592988 Iteration 6 RMS(Cart)= 0.03522458 RMS(Int)= 0.91007197 Iteration 7 RMS(Cart)= 0.03336450 RMS(Int)= 0.91343470 Iteration 8 RMS(Cart)= 0.01837037 RMS(Int)= 0.91572644 Iteration 9 RMS(Cart)= 0.00223046 RMS(Int)= 0.91664291 Iteration 10 RMS(Cart)= 0.00095341 RMS(Int)= 0.91699515 Iteration 11 RMS(Cart)= 0.00047192 RMS(Int)= 0.91713597 Iteration 12 RMS(Cart)= 0.00026380 RMS(Int)= 0.91719605 Iteration 13 RMS(Cart)= 0.00015895 RMS(Int)= 0.91722385 Iteration 14 RMS(Cart)= 0.00009906 RMS(Int)= 0.91723784 Iteration 15 RMS(Cart)= 0.00006256 RMS(Int)= 0.91724544 Iteration 16 RMS(Cart)= 0.00003971 RMS(Int)= 0.91724981 Iteration 17 RMS(Cart)= 0.00002525 RMS(Int)= 0.91725243 Iteration 18 RMS(Cart)= 0.00001607 RMS(Int)= 0.91725404 Iteration 19 RMS(Cart)= 0.00001023 RMS(Int)= 0.91725505 Iteration 20 RMS(Cart)= 0.00000652 RMS(Int)= 0.91725568 Iteration 21 RMS(Cart)= 0.00000415 RMS(Int)= 0.91725608 Iteration 22 RMS(Cart)= 0.00000264 RMS(Int)= 0.91725633 Iteration 23 RMS(Cart)= 0.00000168 RMS(Int)= 0.91725649 Iteration 24 RMS(Cart)= 0.00000107 RMS(Int)= 0.91725659 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91725666 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91725670 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91725673 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91725674 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91725675 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91725676 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91725677 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91725677 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91725677 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91725677 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5199 2.6750 0.1613 0.1551 0.9613 2 2.8426 2.6870 -0.1613 -0.1556 0.9645 3 2.0633 2.0633 0.0000 0.0000 4 6.3665 4.6824 -1.7205 -1.6841 0.9788 5 2.0570 2.0659 0.0089 0.0089 6 2.0539 2.0660 0.0122 0.0122 1.0000 7 2.9255 4.6096 1.7205 1.6841 0.9788 8 2.0748 2.0659 -0.0089 -0.0089 9 2.0782 2.0660 -0.0122 -0.0122 1.0000 10 2.8426 2.6870 -0.1613 -0.1556 0.9645 11 2.0782 2.0660 -0.0122 -0.0122 1.0000 12 2.0748 2.0659 -0.0089 -0.0089 13 2.5199 2.6750 0.1613 0.1551 0.9613 14 2.0633 2.0633 0.0000 0.0000 15 2.0539 2.0660 0.0122 0.0122 1.0000 16 2.0570 2.0659 0.0089 0.0089 17 2.1871 2.1882 0.0000 0.0012 18 2.0767 2.0480 -0.0286 -0.0286 0.9992 19 2.0194 2.0469 0.0286 0.0275 0.9606 20 1.0623 1.3985 0.3415 0.3362 0.9845 21 2.1234 2.0947 -0.0752 -0.0288 0.3827 22 2.1269 2.1215 -0.0783 -0.0054 0.0692 23 1.9575 1.8697 0.0067 -0.0878 24 1.7111 1.7312 0.1167 0.0201 0.1719 25 2.0328 2.0221 -0.0856 -0.0107 0.1252 26 1.7453 1.4130 -0.3415 -0.3323 0.9730 27 1.9731 2.0676 0.0752 0.0945 1.2573 28 1.9704 2.0941 0.0783 0.1237 1.5810 29 1.9708 2.0464 -0.0067 0.0756 30 1.9446 1.8975 -0.1167 -0.0471 0.4038 31 1.8616 1.8986 0.0856 0.0370 0.4326 32 1.7453 1.4130 -0.3415 -0.3323 0.9730 33 1.9446 1.8975 -0.1167 -0.0471 0.4038 34 1.9708 2.0464 -0.0067 0.0756 35 1.9704 2.0941 0.0783 0.1237 1.5810 36 1.9731 2.0676 0.0752 0.0945 1.2573 37 1.8616 1.8986 0.0856 0.0370 0.4326 38 2.1871 2.1882 0.0000 0.0012 39 2.0194 2.0469 0.0286 0.0275 0.9606 40 2.0767 2.0480 -0.0286 -0.0286 0.9992 41 1.0623 1.3985 0.3415 0.3362 0.9845 42 1.7111 1.7312 0.1167 0.0201 0.1719 43 1.9575 1.8697 0.0067 -0.0878 44 2.1269 2.1215 -0.0783 -0.0054 0.0692 45 2.1234 2.0947 -0.0752 -0.0288 0.3827 46 2.0328 2.0221 -0.0856 -0.0107 0.1252 47 1.7226 1.8957 0.1750 0.1731 0.9891 48 -0.0124 0.0777 -0.0075 0.0901 49 3.1348 -2.7333 -2.6387 -5.8680 2.2238 50 -1.4056 -1.2423 0.1748 0.1633 0.9340 51 -3.1406 -3.0603 3.1339 0.0803 0.0256 52 0.0066 0.4119 0.5027 0.4053 0.8063 53 -2.0726 -1.9028 0.1750 0.1698 0.9703 54 0.0274 0.1249 -0.0075 0.0975 55 2.1426 2.5224 -2.6387 0.3797 -0.1439 56 1.0560 1.2352 0.1748 0.1792 1.0254 57 -3.1273 -3.0203 3.1339 0.1069 0.0341 58 -1.0120 -0.6228 0.5027 0.3892 0.7742 59 0.0000 0.0000 0.0000 0.0000 60 2.1314 2.1059 -0.0222 -0.0255 1.1464 61 -2.0064 -2.0688 -0.0476 -0.0625 1.3115 62 2.0064 2.0688 0.0476 0.0625 1.3115 63 -2.1455 -2.1085 0.0254 0.0370 1.4558 64 0.0000 0.0000 0.0000 0.0000 65 -2.1314 -2.1059 0.0222 0.0255 1.1464 66 0.0000 0.0000 0.0000 0.0000 67 2.1455 2.1085 -0.0254 -0.0370 1.4558 68 0.0000 0.0000 0.0000 0.0000 69 -2.0869 -2.0719 -0.0222 0.0150 -0.6756 70 2.1016 2.0498 -0.0476 -0.0518 1.0871 71 -2.1016 -2.0498 0.0476 0.0518 1.0871 72 2.0946 2.1614 0.0254 0.0668 2.6274 73 0.0000 0.0000 0.0000 0.0000 74 2.0869 2.0719 0.0222 -0.0150 -0.6756 75 0.0000 0.0000 0.0000 0.0000 76 -2.0946 -2.1614 -0.0254 -0.0668 2.6274 77 2.0726 1.9028 -0.1750 -0.1698 0.9703 78 -1.0560 -1.2352 -0.1748 -0.1792 1.0254 79 -2.1426 -2.5224 2.6387 -0.3797 -0.1439 80 1.0120 0.6228 -0.5027 -0.3892 0.7742 81 -0.0274 -0.1249 0.0075 -0.0975 82 3.1273 3.0203 -3.1339 -0.1069 0.0341 83 -1.7226 -1.8957 -0.1750 -0.1731 0.9891 84 -3.1348 2.7333 2.6387 5.8680 2.2238 85 0.0124 -0.0777 0.0075 -0.0901 86 1.4056 1.2423 -0.1748 -0.1633 0.9340 87 -0.0066 -0.4119 -0.5027 -0.4053 0.8063 88 3.1406 3.0603 -3.1339 -0.0803 0.0256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4155 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R3 R(1,7) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R4 R(2,6) 2.4778 3.369 1.5481 estimate D2E/DX2 ! ! R5 R(2,8) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R6 R(2,9) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R7 R(3,4) 2.4393 1.5481 3.369 estimate D2E/DX2 ! ! R8 R(3,10) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(3,11) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,12) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R12 R(4,13) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R13 R(5,6) 1.4155 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,15) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R16 R(6,16) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.3774 125.3101 125.3101 estimate D2E/DX2 ! ! A2 A(2,1,7) 117.3441 118.9843 115.7014 estimate D2E/DX2 ! ! A3 A(3,1,7) 117.2782 115.7014 118.9843 estimate D2E/DX2 ! ! A4 A(1,2,6) 80.1276 60.8636 100.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0159 121.6635 113.052 estimate D2E/DX2 ! ! A6 A(1,2,9) 121.5546 121.8651 112.8956 estimate D2E/DX2 ! ! A7 A(6,2,8) 107.1251 112.1541 112.9191 estimate D2E/DX2 ! ! A8 A(6,2,9) 99.1897 98.0399 111.4181 estimate D2E/DX2 ! ! A9 A(8,2,9) 115.8567 116.4707 106.6601 estimate D2E/DX2 ! ! A10 A(1,3,4) 80.9596 100.0 60.8636 estimate D2E/DX2 ! ! A11 A(1,3,10) 118.4656 113.052 121.6635 estimate D2E/DX2 ! ! A12 A(1,3,11) 119.9858 112.8956 121.8651 estimate D2E/DX2 ! ! A13 A(4,3,10) 117.2489 112.9191 112.1541 estimate D2E/DX2 ! ! A14 A(4,3,11) 108.7171 111.4181 98.0399 estimate D2E/DX2 ! ! A15 A(10,3,11) 108.782 106.6601 116.4707 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.9596 100.0 60.8636 estimate D2E/DX2 ! ! A17 A(3,4,12) 108.7171 111.4181 98.0399 estimate D2E/DX2 ! ! A18 A(3,4,13) 117.2489 112.9191 112.1541 estimate D2E/DX2 ! ! A19 A(5,4,12) 119.9858 112.8956 121.8651 estimate D2E/DX2 ! ! A20 A(5,4,13) 118.4656 113.052 121.6635 estimate D2E/DX2 ! ! A21 A(12,4,13) 108.782 106.6601 116.4707 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.3774 125.3101 125.3101 estimate D2E/DX2 ! ! A23 A(4,5,14) 117.2782 115.7014 118.9843 estimate D2E/DX2 ! ! A24 A(6,5,14) 117.3441 118.9843 115.7014 estimate D2E/DX2 ! ! A25 A(2,6,5) 80.1276 60.8636 100.0 estimate D2E/DX2 ! ! A26 A(2,6,15) 99.1897 98.0399 111.4181 estimate D2E/DX2 ! ! A27 A(2,6,16) 107.1251 112.1541 112.9191 estimate D2E/DX2 ! ! A28 A(5,6,15) 121.5546 121.8651 112.8956 estimate D2E/DX2 ! ! A29 A(5,6,16) 120.0159 121.6635 113.052 estimate D2E/DX2 ! ! A30 A(15,6,16) 115.8567 116.4707 106.6601 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 108.6137 98.6967 118.7484 estimate D2E/DX2 ! ! D2 D(3,1,2,8) 4.4534 -0.7104 -1.569 estimate D2E/DX2 ! ! D3 D(3,1,2,9) -156.6048 179.6084 -122.763 estimate D2E/DX2 ! ! D4 D(7,1,2,6) -71.1796 -80.5333 -60.5041 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -175.3398 -179.9405 179.1785 estimate D2E/DX2 ! ! D6 D(7,1,2,9) 23.602 0.3783 57.9845 estimate D2E/DX2 ! ! D7 D(2,1,3,4) -109.0204 -118.7484 -98.6967 estimate D2E/DX2 ! ! D8 D(2,1,3,10) 7.1543 1.569 0.7104 estimate D2E/DX2 ! ! D9 D(2,1,3,11) 144.5202 122.763 -179.6084 estimate D2E/DX2 ! ! D10 D(7,1,3,4) 70.773 60.5041 80.5333 estimate D2E/DX2 ! ! D11 D(7,1,3,10) -173.0523 -179.1785 179.9405 estimate D2E/DX2 ! ! D12 D(7,1,3,11) -35.6865 -57.9845 -0.3783 estimate D2E/DX2 ! ! D13 D(1,2,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D14 D(1,2,6,15) 120.659 122.1179 119.5727 estimate D2E/DX2 ! ! D15 D(1,2,6,16) -118.5348 -114.9559 -120.4136 estimate D2E/DX2 ! ! D16 D(8,2,6,5) 118.5348 114.9559 120.4136 estimate D2E/DX2 ! ! D17 D(8,2,6,15) -120.8062 -122.9262 -120.0137 estimate D2E/DX2 ! ! D18 D(8,2,6,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(9,2,6,5) -120.659 -122.1179 -119.5727 estimate D2E/DX2 ! ! D20 D(9,2,6,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D21 D(9,2,6,16) 120.8062 122.9262 120.0137 estimate D2E/DX2 ! ! D22 D(1,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D23 D(1,3,4,12) -118.713 -119.5727 -122.1179 estimate D2E/DX2 ! ! D24 D(1,3,4,13) 117.4471 120.4136 114.9559 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -117.4471 -120.4136 -114.9559 estimate D2E/DX2 ! ! D26 D(10,3,4,12) 123.8399 120.0137 122.9262 estimate D2E/DX2 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) 118.713 119.5727 122.1179 estimate D2E/DX2 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D30 D(11,3,4,13) -123.8399 -120.0137 -122.9262 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 109.0204 118.7484 98.6967 estimate D2E/DX2 ! ! D32 D(3,4,5,14) -70.773 -60.5041 -80.5333 estimate D2E/DX2 ! ! D33 D(12,4,5,6) -144.5202 -122.763 179.6084 estimate D2E/DX2 ! ! D34 D(12,4,5,14) 35.6865 57.9845 0.3783 estimate D2E/DX2 ! ! D35 D(13,4,5,6) -7.1543 -1.569 -0.7104 estimate D2E/DX2 ! ! D36 D(13,4,5,14) 173.0523 179.1785 -179.9405 estimate D2E/DX2 ! ! D37 D(4,5,6,2) -108.6137 -98.6967 -118.7484 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 156.6048 -179.6084 122.763 estimate D2E/DX2 ! ! D39 D(4,5,6,16) -4.4534 0.7104 1.569 estimate D2E/DX2 ! ! D40 D(14,5,6,2) 71.1795 80.5333 60.5041 estimate D2E/DX2 ! ! D41 D(14,5,6,15) -23.602 -0.3783 -57.9845 estimate D2E/DX2 ! ! D42 D(14,5,6,16) 175.3398 179.9405 -179.1785 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117526 -0.742568 -1.254174 2 6 0 -0.789191 -0.979859 -2.610513 3 6 0 -0.957317 0.495078 -0.572773 4 6 0 0.818546 -0.774412 0.515695 5 6 0 0.333022 -1.779504 -0.365100 6 6 0 1.014744 -2.269418 -1.504839 7 1 0 -1.524383 -1.579364 -0.682841 8 1 0 -0.308540 -0.196114 -3.202031 9 1 0 -1.257419 -1.787377 -3.179689 10 1 0 -0.661680 1.374129 -1.151601 11 1 0 -1.684868 0.800329 0.184045 12 1 0 0.601825 -0.834333 1.585613 13 1 0 1.843009 -0.416369 0.383582 14 1 0 -0.647872 -2.205945 -0.145607 15 1 0 0.800747 -3.258674 -1.918190 16 1 0 1.964120 -1.820744 -1.809064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415545 0.000000 3 C 1.421880 2.521129 0.000000 4 C 2.623323 3.521393 2.439273 0.000000 5 C 1.992430 2.634516 2.623323 1.421880 0.000000 6 C 2.634516 2.477833 3.521393 2.521129 1.415545 7 H 1.091870 2.148449 2.153366 2.752044 1.894985 8 H 2.178810 1.093240 2.794934 3.927625 3.311631 9 H 2.195177 1.093290 3.477883 4.357934 3.232874 10 H 2.167654 2.772354 1.093240 3.096316 3.399032 11 H 2.184235 3.432326 1.093290 2.976052 3.320991 12 H 3.320991 4.423074 2.976052 1.093290 2.184235 13 H 3.399032 4.026240 3.096316 1.093240 2.167654 14 H 1.894985 2.756632 2.752044 2.153366 1.091870 15 H 3.232874 2.863601 4.357934 3.477883 2.195177 16 H 3.311631 2.988332 3.927625 2.794934 2.178810 6 7 8 9 10 6 C 0.000000 7 H 2.756632 0.000000 8 H 2.988332 3.120572 0.000000 9 H 2.863601 2.519680 1.852832 0.000000 10 H 4.026240 3.112412 2.606651 3.803046 0.000000 11 H 4.423074 2.537752 3.788494 4.265400 1.777670 12 H 3.432326 3.197142 4.915040 5.203190 3.737123 13 H 2.772354 3.718755 4.187397 4.918253 3.440369 14 H 2.148449 1.203950 3.673730 3.122883 3.718755 15 H 1.093290 3.122883 3.501148 2.827038 4.918253 16 H 1.093240 3.673730 3.121661 3.501148 4.187397 11 12 13 14 15 11 H 0.000000 12 H 3.140936 0.000000 13 H 3.737123 1.777670 0.000000 14 H 3.197142 2.537752 3.112412 0.000000 15 H 5.203190 4.265400 3.803046 2.519680 0.000000 16 H 4.915040 3.788494 2.606651 3.120571 1.852832 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373124 0.179378 0.996215 2 6 0 0.718034 1.047846 1.238917 3 6 0 -0.373124 -1.224839 1.219636 4 6 0 -0.373124 -1.224839 -1.219636 5 6 0 -0.373124 0.179378 -0.996215 6 6 0 0.718034 1.047846 -1.238917 7 1 0 -1.289440 0.623362 0.601975 8 1 0 1.680118 0.640487 1.560830 9 1 0 0.570485 2.116970 1.413519 10 1 0 0.489392 -1.672825 1.720185 11 1 0 -1.281271 -1.722302 1.570468 12 1 0 -1.281271 -1.722302 -1.570468 13 1 0 0.489392 -1.672825 -1.720185 14 1 0 -1.289440 0.623362 -0.601975 15 1 0 0.570485 2.116970 -1.413519 16 1 0 1.680118 0.640487 -1.560830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2851944 3.7857100 2.3144153 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4924689968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.40D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.410503561 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17946 -11.17862 -11.17850 -11.17780 -11.17583 Alpha occ. eigenvalues -- -11.17496 -1.10938 -1.01581 -0.92381 -0.87935 Alpha occ. eigenvalues -- -0.82606 -0.71028 -0.66481 -0.60732 -0.60329 Alpha occ. eigenvalues -- -0.56708 -0.54286 -0.53084 -0.51116 -0.48707 Alpha occ. eigenvalues -- -0.43966 -0.26551 -0.25428 Alpha virt. eigenvalues -- 0.09267 0.11015 0.23605 0.29130 0.30383 Alpha virt. eigenvalues -- 0.31688 0.34752 0.34804 0.35530 0.35720 Alpha virt. eigenvalues -- 0.36961 0.39217 0.49025 0.50374 0.54015 Alpha virt. eigenvalues -- 0.58144 0.62255 0.83012 0.86550 0.94681 Alpha virt. eigenvalues -- 0.97177 0.97912 1.02589 1.02826 1.03995 Alpha virt. eigenvalues -- 1.05780 1.05966 1.10858 1.15416 1.21379 Alpha virt. eigenvalues -- 1.21383 1.25340 1.27504 1.30751 1.30978 Alpha virt. eigenvalues -- 1.34694 1.34783 1.35569 1.36013 1.37076 Alpha virt. eigenvalues -- 1.43254 1.45689 1.59787 1.62266 1.67197 Alpha virt. eigenvalues -- 1.77100 1.82343 2.06205 2.10952 2.31527 Alpha virt. eigenvalues -- 2.94838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.862229 0.495364 0.432489 -0.054206 -0.506964 -0.056077 2 C 0.495364 5.270997 -0.070594 -0.003585 -0.056077 -0.005597 3 C 0.432489 -0.070594 5.248955 0.074799 -0.054206 -0.003585 4 C -0.054206 -0.003585 0.074799 5.248955 0.432489 -0.070594 5 C -0.506964 -0.056077 -0.054206 0.432489 5.862229 0.495364 6 C -0.056077 -0.005597 -0.003585 -0.070594 0.495364 5.270997 7 H 0.423882 -0.045544 -0.045153 0.003029 -0.054849 0.001765 8 H -0.051653 0.393119 0.000590 0.000132 0.000981 -0.000896 9 H -0.047076 0.389410 0.001755 -0.000026 0.000848 -0.000643 10 H -0.052840 -0.000225 0.391222 -0.000149 0.001127 0.000103 11 H -0.047781 0.002007 0.387856 -0.001726 0.000583 -0.000011 12 H 0.000583 -0.000011 -0.001726 0.387856 -0.047781 0.002007 13 H 0.001127 0.000103 -0.000149 0.391222 -0.052840 -0.000225 14 H -0.054849 0.001765 0.003029 -0.045153 0.423882 -0.045544 15 H 0.000848 -0.000643 -0.000026 0.001755 -0.047076 0.389410 16 H 0.000981 -0.000896 0.000132 0.000590 -0.051653 0.393119 7 8 9 10 11 12 1 C 0.423882 -0.051653 -0.047076 -0.052840 -0.047781 0.000583 2 C -0.045544 0.393119 0.389410 -0.000225 0.002007 -0.000011 3 C -0.045153 0.000590 0.001755 0.391222 0.387856 -0.001726 4 C 0.003029 0.000132 -0.000026 -0.000149 -0.001726 0.387856 5 C -0.054849 0.000981 0.000848 0.001127 0.000583 -0.047781 6 C 0.001765 -0.000896 -0.000643 0.000103 -0.000011 0.002007 7 H 0.506010 0.001984 -0.000762 0.002260 -0.002146 0.000158 8 H 0.001984 0.466363 -0.022386 0.001589 -0.000010 0.000001 9 H -0.000762 -0.022386 0.463182 0.000027 -0.000049 0.000000 10 H 0.002260 0.001589 0.000027 0.486182 -0.032495 0.000011 11 H -0.002146 -0.000010 -0.000049 -0.032495 0.482637 -0.000108 12 H 0.000158 0.000001 0.000000 0.000011 -0.000108 0.482637 13 H -0.000118 -0.000015 0.000001 -0.000137 0.000011 -0.032495 14 H -0.030920 -0.000099 0.000118 -0.000118 0.000158 -0.002146 15 H 0.000118 0.000005 -0.000067 0.000001 0.000000 -0.000049 16 H -0.000099 -0.000165 0.000005 -0.000015 0.000001 -0.000010 13 14 15 16 1 C 0.001127 -0.054849 0.000848 0.000981 2 C 0.000103 0.001765 -0.000643 -0.000896 3 C -0.000149 0.003029 -0.000026 0.000132 4 C 0.391222 -0.045153 0.001755 0.000590 5 C -0.052840 0.423882 -0.047076 -0.051653 6 C -0.000225 -0.045544 0.389410 0.393119 7 H -0.000118 -0.030920 0.000118 -0.000099 8 H -0.000015 -0.000099 0.000005 -0.000165 9 H 0.000001 0.000118 -0.000067 0.000005 10 H -0.000137 -0.000118 0.000001 -0.000015 11 H 0.000011 0.000158 0.000000 0.000001 12 H -0.032495 -0.002146 -0.000049 -0.000010 13 H 0.486182 0.002260 0.000027 0.001589 14 H 0.002260 0.506010 -0.000762 0.001984 15 H 0.000027 -0.000762 0.463182 -0.022386 16 H 0.001589 0.001984 -0.022386 0.466363 Mulliken charges: 1 1 C -0.346057 2 C -0.369592 3 C -0.365388 4 C -0.365388 5 C -0.346057 6 C -0.369592 7 H 0.240386 8 H 0.210458 9 H 0.215664 10 H 0.203456 11 H 0.211074 12 H 0.211074 13 H 0.203456 14 H 0.240386 15 H 0.215664 16 H 0.210458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.105671 2 C 0.056530 3 C 0.049141 4 C 0.049141 5 C -0.105671 6 C 0.056530 Electronic spatial extent (au): = 605.4251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1838 Y= 0.4993 Z= 0.0000 Tot= 0.5320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7868 YY= -37.4135 ZZ= -42.7423 XY= 0.2112 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1940 YY= 1.5674 ZZ= -3.7614 XY= 0.2112 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2851 YYY= 6.6262 ZZZ= 0.0000 XYY= -0.6192 XXY= -1.1534 XXZ= 0.0000 XZZ= 4.6573 YZZ= -5.6276 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.1470 YYYY= -291.8236 ZZZZ= -427.4218 XXXY= -48.6808 XXXZ= 0.0000 YYYX= -46.4706 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1393 XXZZ= -82.8587 YYZZ= -100.7871 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.3256 N-N= 2.264924689968D+02 E-N=-9.906269936180D+02 KE= 2.308285346494D+02 Symmetry A' KE= 1.149082028717D+02 Symmetry A" KE= 1.159203317777D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.104623406 0.081789212 -0.101858324 2 6 -0.024668765 0.025549654 0.041856336 3 6 -0.008472302 -0.014227749 -0.021993529 4 6 0.004017064 -0.023155877 -0.014338502 5 6 0.134442411 -0.089108987 0.044670763 6 6 -0.006352730 0.012456284 0.053082666 7 1 -0.044824928 0.050258218 -0.040935646 8 1 -0.004830379 -0.009531739 0.009888618 9 1 0.014206900 0.002804199 0.014038287 10 1 0.009790829 -0.014569410 0.004562960 11 1 0.016642970 -0.017146131 0.004476932 12 1 -0.016901397 0.006833340 -0.016083202 13 1 -0.014593192 0.002861711 -0.010382583 14 1 0.067374129 -0.029948217 0.027833807 15 1 -0.007849300 0.018571259 0.000519521 16 1 -0.013357905 -0.003435766 0.004661896 ------------------------------------------------------------------- Cartesian Forces: Max 0.134442411 RMS 0.040585026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113143887 RMS 0.036895752 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01762 0.01841 0.01841 0.03169 Eigenvalues --- 0.03227 0.03668 0.03841 0.04852 0.04868 Eigenvalues --- 0.05064 0.05085 0.05173 0.05971 0.07413 Eigenvalues --- 0.07462 0.07723 0.08238 0.08398 0.08843 Eigenvalues --- 0.08847 0.10057 0.10228 0.12586 0.15996 Eigenvalues --- 0.16000 0.17476 0.21942 0.34433 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.38115 0.40754 Eigenvalues --- 0.41718 0.428881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D18 D30 D26 D17 1 0.23043 0.22315 0.22221 0.22221 0.22141 D21 D20 D29 D24 D25 1 0.22141 0.21966 0.21400 0.20117 0.20117 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05464 -0.05464 0.01902 0.05085 2 R2 -0.05464 0.05464 0.00000 0.01762 3 R3 0.00000 0.00000 0.00000 0.01841 4 R4 -0.58259 0.58259 0.03488 0.01841 5 R5 0.00301 -0.00301 -0.07002 0.03169 6 R6 0.00412 -0.00412 0.00000 0.03227 7 R7 0.58259 -0.58259 0.00000 0.03668 8 R8 -0.00301 0.00301 0.07101 0.03841 9 R9 -0.00412 0.00412 -0.00202 0.04852 10 R10 -0.05464 0.05464 0.00000 0.04868 11 R11 -0.00412 0.00412 0.00000 0.05064 12 R12 -0.00301 0.00301 0.00000 0.00732 13 R13 0.05464 -0.05464 0.00611 0.05173 14 R14 0.00000 0.00000 -0.00139 0.05971 15 R15 0.00412 -0.00412 0.00000 0.07413 16 R16 0.00301 -0.00301 -0.01016 0.07462 17 A1 0.00038 -0.00038 -0.01346 0.07723 18 A2 -0.00985 0.00985 0.00000 0.08238 19 A3 0.00947 -0.00947 0.00074 0.08398 20 A4 0.11370 -0.11370 0.00000 0.08843 21 A5 -0.01322 0.01322 0.00084 0.08847 22 A6 -0.01400 0.01400 0.00000 0.10057 23 A7 -0.00612 0.00612 -0.08382 0.10228 24 A8 0.03502 -0.03502 0.00000 0.12586 25 A9 -0.01873 0.01873 0.00087 0.15996 26 A10 -0.11339 0.11339 0.00000 0.16000 27 A11 0.03431 -0.03431 0.00000 0.17476 28 A12 0.03646 -0.03646 0.06634 0.21942 29 A13 0.00346 -0.00346 0.00160 0.34433 30 A14 -0.03820 0.03820 0.00000 0.34435 31 A15 0.03159 -0.03159 -0.01411 0.34435 32 A16 -0.11339 0.11339 -0.00001 0.34435 33 A17 -0.03820 0.03820 0.00107 0.34440 34 A18 0.00346 -0.00346 0.00000 0.34441 35 A19 0.03646 -0.03646 -0.01290 0.34441 36 A20 0.03431 -0.03431 0.00000 0.34441 37 A21 0.03159 -0.03159 -0.00389 0.34597 38 A22 0.00038 -0.00038 -0.03032 0.34597 39 A23 0.00947 -0.00947 0.00000 0.38115 40 A24 -0.00985 0.00985 0.00000 0.40754 41 A25 0.11370 -0.11370 -0.01942 0.41718 42 A26 0.03502 -0.03502 -0.07251 0.42888 43 A27 -0.00612 0.00612 0.000001000.00000 44 A28 -0.01400 0.01400 0.000001000.00000 45 A29 -0.01322 0.01322 0.000001000.00000 46 A30 -0.01873 0.01873 0.000001000.00000 47 D1 0.05540 -0.05540 0.000001000.00000 48 D2 -0.00073 0.00073 0.000001000.00000 49 D3 0.16686 -0.16686 0.000001000.00000 50 D4 0.05510 -0.05510 0.000001000.00000 51 D5 -0.00104 0.00104 0.000001000.00000 52 D6 0.16656 -0.16656 0.000001000.00000 53 D7 0.05561 -0.05561 0.000001000.00000 54 D8 0.00298 -0.00298 0.000001000.00000 55 D9 0.16244 -0.16244 0.000001000.00000 56 D10 0.05588 -0.05588 0.000001000.00000 57 D11 0.00325 -0.00325 0.000001000.00000 58 D12 0.16271 -0.16271 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 -0.00833 0.00833 0.000001000.00000 61 D15 -0.01546 0.01546 0.000001000.00000 62 D16 0.01546 -0.01546 0.000001000.00000 63 D17 0.00714 -0.00714 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00833 -0.00833 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.00714 0.00714 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00441 0.00441 0.000001000.00000 70 D24 -0.01741 0.01741 0.000001000.00000 71 D25 0.01741 -0.01741 0.000001000.00000 72 D26 0.01300 -0.01300 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00441 -0.00441 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01300 0.01300 0.000001000.00000 77 D31 -0.05561 0.05561 0.000001000.00000 78 D32 -0.05588 0.05588 0.000001000.00000 79 D33 -0.16244 0.16244 0.000001000.00000 80 D34 -0.16271 0.16271 0.000001000.00000 81 D35 -0.00298 0.00298 0.000001000.00000 82 D36 -0.00325 0.00325 0.000001000.00000 83 D37 -0.05540 0.05540 0.000001000.00000 84 D38 -0.16686 0.16686 0.000001000.00000 85 D39 0.00073 -0.00073 0.000001000.00000 86 D40 -0.05510 0.05510 0.000001000.00000 87 D41 -0.16656 0.16656 0.000001000.00000 88 D42 0.00104 -0.00104 0.000001000.00000 RFO step: Lambda0=5.717552593D-02 Lambda=-1.27399598D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.03529705 RMS(Int)= 0.00317700 Iteration 2 RMS(Cart)= 0.00445990 RMS(Int)= 0.00025417 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025416 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67499 -0.08913 0.00000 0.00960 0.00961 2.68461 R2 2.68696 -0.05808 0.00000 -0.02452 -0.02454 2.66243 R3 2.06334 -0.04323 0.00000 -0.00514 -0.00514 2.05820 R4 4.68243 0.11314 0.00000 -0.16183 -0.16191 4.52052 R5 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R6 2.06602 -0.01546 0.00000 -0.00044 -0.00044 2.06558 R7 4.60956 0.08847 0.00000 0.23022 0.23029 4.83985 R8 2.06592 -0.01148 0.00000 -0.00239 -0.00239 2.06353 R9 2.06602 -0.01276 0.00000 -0.00292 -0.00292 2.06310 R10 2.68696 -0.05808 0.00000 -0.02452 -0.02454 2.66243 R11 2.06602 -0.01276 0.00000 -0.00292 -0.00292 2.06310 R12 2.06592 -0.01148 0.00000 -0.00239 -0.00239 2.06353 R13 2.67499 -0.08913 0.00000 0.00960 0.00961 2.68461 R14 2.06334 -0.04323 0.00000 -0.00514 -0.00514 2.05820 R15 2.06602 -0.01546 0.00000 -0.00044 -0.00044 2.06558 R16 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 A1 2.18825 0.06101 0.00000 0.00850 0.00851 2.19676 A2 2.04804 -0.03127 0.00000 -0.00770 -0.00772 2.04032 A3 2.04689 -0.02980 0.00000 -0.00082 -0.00084 2.04605 A4 1.39849 0.04257 0.00000 0.04989 0.04978 1.44827 A5 2.09467 -0.00634 0.00000 -0.00562 -0.00581 2.08886 A6 2.12153 -0.00342 0.00000 -0.00580 -0.00694 2.11459 A7 1.86968 -0.05328 0.00000 -0.01417 -0.01418 1.85550 A8 1.73119 0.01532 0.00000 0.01575 0.01609 1.74728 A9 2.02208 0.00761 0.00000 -0.00529 -0.00555 2.01653 A10 1.41301 0.04925 0.00000 -0.02640 -0.02646 1.38655 A11 2.06762 -0.01351 0.00000 0.00885 0.00838 2.07600 A12 2.09415 -0.00993 0.00000 0.01052 0.01007 2.10421 A13 2.04638 -0.05694 0.00000 -0.01203 -0.01188 2.03450 A14 1.89747 0.01101 0.00000 -0.01066 -0.01055 1.88692 A15 1.89860 0.01848 0.00000 0.01413 0.01379 1.91240 A16 1.41301 0.04925 0.00000 -0.02640 -0.02646 1.38655 A17 1.89747 0.01101 0.00000 -0.01066 -0.01055 1.88692 A18 2.04638 -0.05694 0.00000 -0.01203 -0.01188 2.03450 A19 2.09415 -0.00993 0.00000 0.01052 0.01007 2.10421 A20 2.06762 -0.01351 0.00000 0.00885 0.00838 2.07600 A21 1.89860 0.01848 0.00000 0.01413 0.01379 1.91240 A22 2.18825 0.06101 0.00000 0.00850 0.00851 2.19676 A23 2.04689 -0.02980 0.00000 -0.00082 -0.00084 2.04605 A24 2.04804 -0.03127 0.00000 -0.00770 -0.00772 2.04032 A25 1.39849 0.04257 0.00000 0.04989 0.04978 1.44827 A26 1.73119 0.01532 0.00000 0.01575 0.01609 1.74728 A27 1.86968 -0.05328 0.00000 -0.01417 -0.01418 1.85550 A28 2.12153 -0.00342 0.00000 -0.00580 -0.00694 2.11459 A29 2.09467 -0.00634 0.00000 -0.00562 -0.00581 2.08886 A30 2.02208 0.00761 0.00000 -0.00529 -0.00555 2.01653 D1 1.89567 -0.07250 0.00000 -0.00246 -0.00251 1.89316 D2 0.07773 -0.03465 0.00000 -0.01382 -0.01379 0.06394 D3 -2.73327 -0.02838 0.00000 0.04686 0.04668 -2.68659 D4 -1.24232 -0.04863 0.00000 0.00450 0.00446 -1.23786 D5 -3.06026 -0.01079 0.00000 -0.00686 -0.00682 -3.06708 D6 0.41193 -0.00451 0.00000 0.05382 0.05365 0.46558 D7 -1.90276 0.06959 0.00000 0.03977 0.03968 -1.86308 D8 0.12487 0.02933 0.00000 0.01295 0.01281 0.13768 D9 2.52235 0.02960 0.00000 0.06667 0.06682 2.58917 D10 1.23522 0.04574 0.00000 0.03281 0.03268 1.26791 D11 -3.02033 0.00547 0.00000 0.00598 0.00581 -3.01452 D12 -0.62285 0.00575 0.00000 0.05970 0.05982 -0.56303 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.10590 -0.00150 0.00000 -0.00335 -0.00275 2.10315 D15 -2.06882 -0.00589 0.00000 -0.00733 -0.00700 -2.07582 D16 2.06882 0.00589 0.00000 0.00733 0.00700 2.07582 D17 -2.10847 0.00439 0.00000 0.00398 0.00425 -2.10422 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.10590 0.00150 0.00000 0.00335 0.00275 -2.10315 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.10847 -0.00439 0.00000 -0.00398 -0.00425 2.10422 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07193 -0.00429 0.00000 -0.00317 -0.00322 -2.07515 D24 2.04984 0.00425 0.00000 -0.00421 -0.00415 2.04569 D25 -2.04984 -0.00425 0.00000 0.00421 0.00415 -2.04569 D26 2.16141 -0.00854 0.00000 0.00104 0.00093 2.16234 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.07193 0.00429 0.00000 0.00317 0.00322 2.07515 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.16141 0.00854 0.00000 -0.00104 -0.00093 -2.16234 D31 1.90276 -0.06959 0.00000 -0.03977 -0.03968 1.86308 D32 -1.23522 -0.04574 0.00000 -0.03281 -0.03268 -1.26791 D33 -2.52235 -0.02960 0.00000 -0.06667 -0.06682 -2.58917 D34 0.62285 -0.00575 0.00000 -0.05970 -0.05982 0.56303 D35 -0.12487 -0.02933 0.00000 -0.01295 -0.01281 -0.13768 D36 3.02033 -0.00547 0.00000 -0.00598 -0.00581 3.01452 D37 -1.89567 0.07250 0.00000 0.00246 0.00251 -1.89316 D38 2.73327 0.02838 0.00000 -0.04686 -0.04668 2.68659 D39 -0.07773 0.03465 0.00000 0.01382 0.01379 -0.06394 D40 1.24232 0.04863 0.00000 -0.00450 -0.00446 1.23786 D41 -0.41193 0.00451 0.00000 -0.05382 -0.05365 -0.46558 D42 3.06026 0.01079 0.00000 0.00686 0.00682 3.06708 Item Value Threshold Converged? Maximum Force 0.113144 0.000450 NO RMS Force 0.036896 0.000300 NO Maximum Displacement 0.094024 0.001800 NO RMS Displacement 0.038469 0.001200 NO Predicted change in Energy=-1.906570D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137104 -0.722128 -1.257179 2 6 0 -0.753434 -1.000117 -2.596476 3 6 0 -1.006762 0.518179 -0.601711 4 6 0 0.857823 -0.814735 0.541137 5 6 0 0.351640 -1.786369 -0.344693 6 6 0 0.988125 -2.245085 -1.529033 7 1 0 -1.561338 -1.546049 -0.684962 8 1 0 -0.258785 -0.226693 -3.189370 9 1 0 -1.235473 -1.796673 -3.169107 10 1 0 -0.698702 1.391738 -1.179983 11 1 0 -1.725393 0.820374 0.162587 12 1 0 0.633390 -0.865821 1.608341 13 1 0 1.877017 -0.449536 0.398736 14 1 0 -0.619029 -2.219666 -0.107399 15 1 0 0.785509 -3.241390 -1.930399 16 1 0 1.929734 -1.791174 -1.847976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420632 0.000000 3 C 1.408896 2.519620 0.000000 4 C 2.687425 3.532015 2.561139 0.000000 5 C 2.044896 2.628670 2.687425 1.408896 0.000000 6 C 2.628670 2.392156 3.532015 2.519620 1.420632 7 H 1.089152 2.145841 2.139047 2.808999 1.957810 8 H 2.179510 1.092880 2.794689 3.938183 3.301120 9 H 2.195402 1.093055 3.464444 4.371727 3.239807 10 H 2.160228 2.780363 1.091973 3.202116 3.449825 11 H 2.177414 3.445478 1.091744 3.080565 3.371425 12 H 3.371425 4.429650 3.080565 1.091744 2.177414 13 H 3.449825 4.024140 3.202116 1.091973 2.160228 14 H 1.957810 2.775044 2.808999 2.139047 1.089152 15 H 3.239807 2.799162 4.371727 3.464444 2.195402 16 H 3.301120 2.895758 3.938183 2.794689 2.179510 6 7 8 9 10 6 C 0.000000 7 H 2.775044 0.000000 8 H 2.895758 3.115992 0.000000 9 H 2.799162 2.517931 1.849100 0.000000 10 H 4.024140 3.101577 2.617343 3.796143 0.000000 11 H 4.429650 2.518970 3.805641 4.264873 1.784110 12 H 3.445478 3.246348 4.921635 5.213746 3.826982 13 H 2.780363 3.768160 4.181604 4.922589 3.537933 14 H 2.145841 1.294328 3.687854 3.151664 3.768160 15 H 1.093055 3.151664 3.429862 2.775963 4.922589 16 H 1.092880 3.687854 3.006086 3.429862 4.181604 11 12 13 14 15 11 H 0.000000 12 H 3.239956 0.000000 13 H 3.826982 1.784110 0.000000 14 H 3.246348 2.518970 3.101577 0.000000 15 H 5.213746 4.264873 3.796143 2.517931 0.000000 16 H 4.921635 3.805641 2.617343 3.115992 1.849100 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377107 0.169360 1.022448 2 6 0 0.725342 1.048366 1.196078 3 6 0 -0.377107 -1.215690 1.280570 4 6 0 -0.377107 -1.215690 -1.280570 5 6 0 -0.377107 0.169360 -1.022448 6 6 0 0.725342 1.048366 -1.196078 7 1 0 -1.301468 0.606363 0.647164 8 1 0 1.694400 0.647009 1.503043 9 1 0 0.574377 2.113802 1.387982 10 1 0 0.491480 -1.662266 1.768967 11 1 0 -1.285551 -1.717124 1.619978 12 1 0 -1.285551 -1.717124 -1.619978 13 1 0 0.491480 -1.662266 -1.768967 14 1 0 -1.301468 0.606363 -0.647164 15 1 0 0.574377 2.113802 -1.387982 16 1 0 1.694400 0.647009 -1.503043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2910484 3.7099804 2.2881152 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7337571380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.47D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000665 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.437426548 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.094415607 0.095330724 -0.057705836 2 6 0.007764518 0.004437467 0.028579942 3 6 -0.031082611 -0.021089898 -0.045644061 4 6 0.015541329 -0.054419412 -0.017067147 5 6 0.115403726 -0.054660382 0.070897390 6 6 -0.015672916 0.021191914 0.014214584 7 1 -0.034572759 0.040331649 -0.033656674 8 1 -0.006140005 -0.008816416 0.009544736 9 1 0.010369546 0.005072760 0.013573116 10 1 0.009667395 -0.013254568 0.004798629 11 1 0.019015106 -0.016661620 0.007330490 12 1 -0.018530741 0.010178344 -0.015682247 13 1 -0.013742530 0.003480212 -0.009549867 14 1 0.054506842 -0.023347649 0.020942318 15 1 -0.005597530 0.016486958 0.003786518 16 1 -0.012513763 -0.004260082 0.005638109 ------------------------------------------------------------------- Cartesian Forces: Max 0.115403726 RMS 0.036048059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091812382 RMS 0.030824642 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15720 0.00718 0.01774 0.01841 0.01974 Eigenvalues --- 0.03208 0.03432 0.03792 0.04743 0.04757 Eigenvalues --- 0.05223 0.05273 0.05590 0.06014 0.07430 Eigenvalues --- 0.07457 0.07820 0.08116 0.08265 0.08672 Eigenvalues --- 0.08731 0.10084 0.11359 0.12462 0.15980 Eigenvalues --- 0.15999 0.17539 0.21966 0.34401 0.34433 Eigenvalues --- 0.34435 0.34435 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34572 0.34597 0.37576 0.38217 Eigenvalues --- 0.40728 0.428201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R7 D41 D6 D38 1 0.57725 -0.57535 0.17145 -0.17145 0.17128 D3 D9 D33 D12 D34 1 -0.17128 -0.16866 0.16866 -0.16838 0.16838 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05442 -0.05442 -0.02180 -0.15720 2 R2 -0.05411 0.05411 0.00000 0.00718 3 R3 0.00014 -0.00014 0.00000 0.01774 4 R4 -0.57725 0.57725 0.00000 0.01841 5 R5 0.00301 -0.00301 0.00622 0.01974 6 R6 0.00410 -0.00410 0.00000 0.03208 7 R7 0.57535 -0.57535 -0.01388 0.03432 8 R8 -0.00293 0.00293 0.00000 0.03792 9 R9 -0.00401 0.00401 -0.01003 0.04743 10 R10 -0.05411 0.05411 0.00000 0.04757 11 R11 -0.00401 0.00401 0.03695 0.05223 12 R12 -0.00293 0.00293 0.00000 0.05273 13 R13 0.05442 -0.05442 0.04894 0.05590 14 R14 0.00014 -0.00014 0.00668 0.06014 15 R15 0.00410 -0.00410 -0.00229 0.07430 16 R16 0.00301 -0.00301 0.00000 0.07457 17 A1 -0.00033 0.00033 -0.00442 0.07820 18 A2 -0.00936 0.00936 0.00000 0.08116 19 A3 0.00969 -0.00969 -0.00337 0.08265 20 A4 0.11188 -0.11188 0.00221 0.08672 21 A5 -0.01572 0.01572 0.00000 0.08731 22 A6 -0.01998 0.01998 0.00000 0.10084 23 A7 0.00103 -0.00103 -0.08616 0.11359 24 A8 0.04180 -0.04180 0.00000 0.12462 25 A9 -0.02307 0.02307 0.00015 0.15980 26 A10 -0.11262 0.11262 0.00000 0.15999 27 A11 0.03238 -0.03238 0.00000 0.17539 28 A12 0.03379 -0.03379 0.05743 0.21966 29 A13 -0.00202 0.00202 -0.00978 0.34401 30 A14 -0.04293 0.04293 0.00024 0.34433 31 A15 0.03498 -0.03498 0.00000 0.34435 32 A16 -0.11262 0.11262 0.00000 0.34435 33 A17 -0.04293 0.04293 -0.00082 0.34439 34 A18 -0.00202 0.00202 -0.00251 0.34441 35 A19 0.03379 -0.03379 0.00000 0.34441 36 A20 0.03238 -0.03238 0.00000 0.34441 37 A21 0.03498 -0.03498 -0.02941 0.34572 38 A22 -0.00033 0.00033 0.00000 0.34597 39 A23 0.00969 -0.00969 -0.02001 0.37576 40 A24 -0.00936 0.00936 0.00000 0.38217 41 A25 0.11188 -0.11188 0.00000 0.40728 42 A26 0.04180 -0.04180 -0.06721 0.42820 43 A27 0.00103 -0.00103 0.000001000.00000 44 A28 -0.01998 0.01998 0.000001000.00000 45 A29 -0.01572 0.01572 0.000001000.00000 46 A30 -0.02307 0.02307 0.000001000.00000 47 D1 0.05512 -0.05512 0.000001000.00000 48 D2 -0.00801 0.00801 0.000001000.00000 49 D3 0.17128 -0.17128 0.000001000.00000 50 D4 0.05530 -0.05530 0.000001000.00000 51 D5 -0.00784 0.00784 0.000001000.00000 52 D6 0.17145 -0.17145 0.000001000.00000 53 D7 0.05435 -0.05435 0.000001000.00000 54 D8 -0.00529 0.00529 0.000001000.00000 55 D9 0.16866 -0.16866 0.000001000.00000 56 D10 0.05407 -0.05407 0.000001000.00000 57 D11 -0.00557 0.00557 0.000001000.00000 58 D12 0.16838 -0.16838 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 -0.00685 0.00685 0.000001000.00000 61 D15 -0.01344 0.01344 0.000001000.00000 62 D16 0.01344 -0.01344 0.000001000.00000 63 D17 0.00659 -0.00659 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00685 -0.00685 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.00659 0.00659 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00647 0.00647 0.000001000.00000 70 D24 -0.01640 0.01640 0.000001000.00000 71 D25 0.01640 -0.01640 0.000001000.00000 72 D26 0.00993 -0.00993 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00647 -0.00647 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.00993 0.00993 0.000001000.00000 77 D31 -0.05435 0.05435 0.000001000.00000 78 D32 -0.05407 0.05407 0.000001000.00000 79 D33 -0.16866 0.16866 0.000001000.00000 80 D34 -0.16838 0.16838 0.000001000.00000 81 D35 0.00529 -0.00529 0.000001000.00000 82 D36 0.00557 -0.00557 0.000001000.00000 83 D37 -0.05512 0.05512 0.000001000.00000 84 D38 -0.17128 0.17128 0.000001000.00000 85 D39 0.00801 -0.00801 0.000001000.00000 86 D40 -0.05530 0.05530 0.000001000.00000 87 D41 -0.17145 0.17145 0.000001000.00000 88 D42 0.00784 -0.00784 0.000001000.00000 RFO step: Lambda0=2.967251535D-03 Lambda=-8.86849488D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07130591 RMS(Int)= 0.00248095 Iteration 2 RMS(Cart)= 0.00323074 RMS(Int)= 0.00048980 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00048975 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048975 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68461 -0.05446 0.00000 -0.03240 -0.03240 2.65221 R2 2.66243 -0.07754 0.00000 -0.04145 -0.04145 2.62097 R3 2.05820 -0.03473 0.00000 -0.02221 -0.02221 2.03599 R4 4.52052 0.07218 0.00000 0.20497 0.20498 4.72549 R5 2.06524 -0.01420 0.00000 -0.00978 -0.00978 2.05546 R6 2.06558 -0.01538 0.00000 -0.01068 -0.01068 2.05489 R7 4.83985 0.09181 0.00000 0.09993 0.09993 4.93978 R8 2.06353 -0.01042 0.00000 -0.00657 -0.00657 2.05696 R9 2.06310 -0.01200 0.00000 -0.00756 -0.00756 2.05553 R10 2.66243 -0.07754 0.00000 -0.04145 -0.04145 2.62097 R11 2.06310 -0.01200 0.00000 -0.00756 -0.00756 2.05553 R12 2.06353 -0.01042 0.00000 -0.00657 -0.00657 2.05696 R13 2.68461 -0.05446 0.00000 -0.03240 -0.03240 2.65221 R14 2.05820 -0.03473 0.00000 -0.02221 -0.02221 2.03599 R15 2.06558 -0.01538 0.00000 -0.01068 -0.01068 2.05489 R16 2.06524 -0.01420 0.00000 -0.00978 -0.00978 2.05546 A1 2.19676 0.04621 0.00000 0.03271 0.03276 2.22952 A2 2.04032 -0.02207 0.00000 -0.01373 -0.01404 2.02628 A3 2.04605 -0.02433 0.00000 -0.01930 -0.01961 2.02644 A4 1.44827 0.04004 0.00000 0.04335 0.04242 1.49069 A5 2.08886 -0.00601 0.00000 -0.00605 -0.00527 2.08359 A6 2.11459 -0.00476 0.00000 -0.00398 -0.00443 2.11017 A7 1.85550 -0.04389 0.00000 -0.05120 -0.05103 1.80447 A8 1.74728 0.01128 0.00000 0.00964 0.01015 1.75743 A9 2.01653 0.00726 0.00000 0.00864 0.00842 2.02495 A10 1.38655 0.03413 0.00000 0.06281 0.06210 1.44864 A11 2.07600 -0.00895 0.00000 -0.01292 -0.01141 2.06458 A12 2.10421 -0.00575 0.00000 -0.00962 -0.01056 2.09365 A13 2.03450 -0.04753 0.00000 -0.06398 -0.06401 1.97049 A14 1.88692 0.00882 0.00000 0.01293 0.01340 1.90032 A15 1.91240 0.01565 0.00000 0.01334 0.01289 1.92529 A16 1.38655 0.03413 0.00000 0.06281 0.06210 1.44864 A17 1.88692 0.00882 0.00000 0.01293 0.01340 1.90032 A18 2.03450 -0.04753 0.00000 -0.06398 -0.06401 1.97049 A19 2.10421 -0.00575 0.00000 -0.00962 -0.01056 2.09365 A20 2.07600 -0.00895 0.00000 -0.01292 -0.01141 2.06458 A21 1.91240 0.01565 0.00000 0.01334 0.01289 1.92529 A22 2.19676 0.04621 0.00000 0.03271 0.03276 2.22952 A23 2.04605 -0.02433 0.00000 -0.01930 -0.01961 2.02644 A24 2.04032 -0.02207 0.00000 -0.01373 -0.01404 2.02628 A25 1.44827 0.04004 0.00000 0.04335 0.04242 1.49069 A26 1.74728 0.01128 0.00000 0.00964 0.01015 1.75743 A27 1.85550 -0.04389 0.00000 -0.05120 -0.05103 1.80447 A28 2.11459 -0.00476 0.00000 -0.00398 -0.00443 2.11017 A29 2.08886 -0.00601 0.00000 -0.00605 -0.00527 2.08359 A30 2.01653 0.00726 0.00000 0.00864 0.00842 2.02495 D1 1.89316 -0.05898 0.00000 -0.10362 -0.10391 1.78925 D2 0.06394 -0.03062 0.00000 -0.06869 -0.06873 -0.00479 D3 -2.68659 -0.02182 0.00000 -0.06644 -0.06684 -2.75342 D4 -1.23786 -0.03722 0.00000 -0.06570 -0.06571 -1.30357 D5 -3.06708 -0.00885 0.00000 -0.03076 -0.03053 -3.09761 D6 0.46558 -0.00005 0.00000 -0.02852 -0.02864 0.43694 D7 -1.86308 0.06072 0.00000 0.09386 0.09402 -1.76907 D8 0.13768 0.02377 0.00000 0.05290 0.05295 0.19062 D9 2.58917 0.03111 0.00000 0.04323 0.04365 2.63282 D10 1.26791 0.03891 0.00000 0.05586 0.05584 1.32375 D11 -3.01452 0.00195 0.00000 0.01490 0.01477 -2.99975 D12 -0.56303 0.00929 0.00000 0.00523 0.00548 -0.55755 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.10315 0.00012 0.00000 0.00142 0.00190 2.10504 D15 -2.07582 -0.00348 0.00000 -0.00416 -0.00344 -2.07926 D16 2.07582 0.00348 0.00000 0.00416 0.00344 2.07926 D17 -2.10422 0.00360 0.00000 0.00558 0.00534 -2.09888 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.10315 -0.00012 0.00000 -0.00142 -0.00190 -2.10504 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.10422 -0.00360 0.00000 -0.00558 -0.00534 2.09888 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.07515 -0.00291 0.00000 -0.00646 -0.00743 -2.08258 D24 2.04569 0.00365 0.00000 0.01180 0.01046 2.05615 D25 -2.04569 -0.00365 0.00000 -0.01180 -0.01046 -2.05615 D26 2.16234 -0.00656 0.00000 -0.01827 -0.01788 2.14446 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.07515 0.00291 0.00000 0.00646 0.00743 2.08258 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.16234 0.00656 0.00000 0.01827 0.01788 -2.14446 D31 1.86308 -0.06072 0.00000 -0.09386 -0.09402 1.76907 D32 -1.26791 -0.03891 0.00000 -0.05586 -0.05584 -1.32375 D33 -2.58917 -0.03111 0.00000 -0.04323 -0.04365 -2.63282 D34 0.56303 -0.00929 0.00000 -0.00523 -0.00548 0.55755 D35 -0.13768 -0.02377 0.00000 -0.05290 -0.05295 -0.19062 D36 3.01452 -0.00195 0.00000 -0.01490 -0.01477 2.99975 D37 -1.89316 0.05898 0.00000 0.10362 0.10391 -1.78925 D38 2.68659 0.02182 0.00000 0.06644 0.06684 2.75342 D39 -0.06394 0.03062 0.00000 0.06869 0.06873 0.00479 D40 1.23786 0.03722 0.00000 0.06570 0.06571 1.30357 D41 -0.46558 0.00005 0.00000 0.02852 0.02864 -0.43694 D42 3.06708 0.00885 0.00000 0.03076 0.03053 3.09761 Item Value Threshold Converged? Maximum Force 0.091812 0.000450 NO RMS Force 0.030825 0.000300 NO Maximum Displacement 0.287658 0.001800 NO RMS Displacement 0.072354 0.001200 NO Predicted change in Energy=-1.025736D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219485 -0.661947 -1.311560 2 6 0 -0.796793 -0.971282 -2.613644 3 6 0 -1.030241 0.523346 -0.616632 4 6 0 0.872843 -0.837089 0.549813 5 6 0 0.437523 -1.846474 -0.295940 6 6 0 1.023734 -2.272702 -1.497800 7 1 0 -1.713560 -1.453566 -0.773027 8 1 0 -0.255500 -0.224723 -3.190492 9 1 0 -1.283692 -1.756432 -3.187156 10 1 0 -0.658741 1.388210 -1.163275 11 1 0 -1.752674 0.833570 0.135054 12 1 0 0.662917 -0.893235 1.615627 13 1 0 1.861088 -0.413111 0.381188 14 1 0 -0.482587 -2.333538 -0.018535 15 1 0 0.830626 -3.267870 -1.891240 16 1 0 1.931758 -1.788302 -1.849870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403489 0.000000 3 C 1.386960 2.505289 0.000000 4 C 2.805926 3.579547 2.614020 0.000000 5 C 2.276019 2.767896 2.805926 1.386960 0.000000 6 C 2.767896 2.500624 3.579547 2.505289 1.403489 7 H 1.077399 2.112092 2.097514 2.969752 2.238113 8 H 2.156576 1.087705 2.790087 3.954495 3.389511 9 H 2.172529 1.087403 3.445174 4.411436 3.365980 10 H 2.130626 2.773055 1.088495 3.198809 3.523811 11 H 2.147919 3.424404 1.087741 3.139501 3.487887 12 H 3.487887 4.474772 3.139501 1.087741 2.147919 13 H 3.523811 4.042884 3.198809 1.088495 2.130626 14 H 2.238113 2.947721 2.969752 2.097514 1.077399 15 H 3.365980 2.905972 4.411436 3.445174 2.172529 16 H 3.389511 2.948875 3.954495 2.790087 2.156576 6 7 8 9 10 6 C 0.000000 7 H 2.947721 0.000000 8 H 2.948875 3.078982 0.000000 9 H 2.905972 2.470735 1.844810 0.000000 10 H 4.042884 3.056244 2.621787 3.791495 0.000000 11 H 4.474772 2.461125 3.797469 4.238530 1.786049 12 H 3.424404 3.415741 4.938540 5.253677 3.830675 13 H 2.773055 3.897803 4.156000 4.942392 3.461165 14 H 2.112092 1.690829 3.815754 3.318883 3.897803 15 H 1.087403 3.318883 3.482595 2.904167 4.942392 16 H 1.087705 3.815754 3.004354 3.482595 4.156000 11 12 13 14 15 11 H 0.000000 12 H 3.317986 0.000000 13 H 3.830675 1.786049 0.000000 14 H 3.415741 2.461125 3.056244 0.000000 15 H 5.253677 4.238530 3.791495 2.470735 0.000000 16 H 4.938540 3.797469 2.621787 3.078982 1.844810 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373175 0.167233 1.138010 2 6 0 0.714926 1.046554 1.250312 3 6 0 -0.373175 -1.209392 1.307010 4 6 0 -0.373175 -1.209392 -1.307010 5 6 0 -0.373175 0.167233 -1.138010 6 6 0 0.714926 1.046554 -1.250312 7 1 0 -1.311280 0.608974 0.845415 8 1 0 1.696541 0.651461 1.502177 9 1 0 0.560082 2.103795 1.452083 10 1 0 0.513722 -1.677174 1.730583 11 1 0 -1.270523 -1.713431 1.658993 12 1 0 -1.270523 -1.713431 -1.658993 13 1 0 0.513722 -1.677174 -1.730583 14 1 0 -1.311280 0.608974 -0.845415 15 1 0 0.560082 2.103795 -1.452083 16 1 0 1.696541 0.651461 -1.502177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3265995 3.4145466 2.1817012 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8811740887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.74D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002055 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.509413258 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.048028313 0.041798116 -0.037504089 2 6 0.008765532 0.006428384 0.026194005 3 6 -0.014988161 -0.003986516 -0.030372901 4 6 0.017613387 -0.027292005 -0.010390642 5 6 0.058925949 -0.034659033 0.028050704 6 6 -0.012674120 0.021754698 0.013053137 7 1 -0.014028646 0.012058442 -0.011440939 8 1 -0.004687805 -0.006950671 0.005501420 9 1 0.010103760 0.002010039 0.010953973 10 1 0.009017889 -0.009912666 0.005717215 11 1 0.016443832 -0.014708060 0.008026802 12 1 -0.017348360 0.009448572 -0.012685231 13 1 -0.011767906 0.004946233 -0.007022890 14 1 0.017413745 -0.010418415 0.007830846 15 1 -0.006200722 0.013665434 0.000960571 16 1 -0.008560063 -0.004182555 0.003128021 ------------------------------------------------------------------- Cartesian Forces: Max 0.058925949 RMS 0.019355115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037337164 RMS 0.013827500 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 --- -0.18144 0.00660 0.01802 0.01847 0.02000 Eigenvalues --- 0.02491 0.03146 0.04186 0.04770 0.05177 Eigenvalues --- 0.05475 0.05581 0.05939 0.06784 0.07370 Eigenvalues --- 0.07704 0.07941 0.07943 0.08264 0.08322 Eigenvalues --- 0.08410 0.10195 0.12185 0.15321 0.15971 Eigenvalues --- 0.15983 0.17762 0.32062 0.34346 0.34433 Eigenvalues --- 0.34435 0.34435 0.34439 0.34440 0.34441 Eigenvalues --- 0.34441 0.34597 0.36974 0.38498 0.39997 Eigenvalues --- 0.40877 0.531251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R7 D38 D3 D41 1 0.58084 -0.57730 0.16994 -0.16994 0.16949 D6 D9 D33 D12 D34 1 -0.16949 -0.16572 0.16572 -0.16571 0.16571 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05462 -0.05462 -0.01048 -0.18144 2 R2 -0.05390 0.05390 0.00000 0.00660 3 R3 0.00026 -0.00026 0.00000 0.01802 4 R4 -0.58084 0.58084 0.00000 0.01847 5 R5 0.00309 -0.00309 0.00135 0.02000 6 R6 0.00419 -0.00419 -0.02022 0.02491 7 R7 0.57730 -0.57730 0.00000 0.03146 8 R8 -0.00290 0.00290 0.00000 0.04186 9 R9 -0.00398 0.00398 0.01075 0.04770 10 R10 -0.05390 0.05390 0.00000 0.05177 11 R11 -0.00398 0.00398 0.00000 0.05475 12 R12 -0.00290 0.00290 0.00339 0.05581 13 R13 0.05462 -0.05462 0.00228 0.05939 14 R14 0.00026 -0.00026 0.00158 0.06784 15 R15 0.00419 -0.00419 0.00000 0.07370 16 R16 0.00309 -0.00309 -0.00365 0.07704 17 A1 -0.00056 0.00056 0.00000 0.07941 18 A2 -0.00913 0.00913 0.00070 0.07943 19 A3 0.00970 -0.00970 0.00427 0.08264 20 A4 0.11194 -0.11194 0.00000 0.08322 21 A5 -0.01367 0.01367 0.01113 0.08410 22 A6 -0.02315 0.02315 0.00000 0.10195 23 A7 -0.00093 0.00093 0.00000 0.12185 24 A8 0.04210 -0.04210 -0.01975 0.15321 25 A9 -0.02182 0.02182 0.00087 0.15971 26 A10 -0.11305 0.11305 0.00000 0.15983 27 A11 0.03021 -0.03021 0.00000 0.17762 28 A12 0.03872 -0.03872 0.00635 0.32062 29 A13 0.00037 -0.00037 -0.01265 0.34346 30 A14 -0.04396 0.04396 -0.00027 0.34433 31 A15 0.03368 -0.03368 0.00000 0.34435 32 A16 -0.11305 0.11305 0.00000 0.34435 33 A17 -0.04396 0.04396 0.00001 0.34439 34 A18 0.00037 -0.00037 -0.00075 0.34440 35 A19 0.03872 -0.03872 0.00000 0.34441 36 A20 0.03021 -0.03021 0.00000 0.34441 37 A21 0.03368 -0.03368 0.00000 0.34597 38 A22 -0.00056 0.00056 0.00343 0.36974 39 A23 0.00970 -0.00970 0.00000 0.38498 40 A24 -0.00913 0.00913 -0.01050 0.39997 41 A25 0.11194 -0.11194 0.00000 0.40877 42 A26 0.04210 -0.04210 -0.05257 0.53125 43 A27 -0.00093 0.00093 0.000001000.00000 44 A28 -0.02315 0.02315 0.000001000.00000 45 A29 -0.01367 0.01367 0.000001000.00000 46 A30 -0.02182 0.02182 0.000001000.00000 47 D1 0.05492 -0.05492 0.000001000.00000 48 D2 -0.00598 0.00598 0.000001000.00000 49 D3 0.16994 -0.16994 0.000001000.00000 50 D4 0.05447 -0.05447 0.000001000.00000 51 D5 -0.00642 0.00642 0.000001000.00000 52 D6 0.16949 -0.16949 0.000001000.00000 53 D7 0.05312 -0.05312 0.000001000.00000 54 D8 -0.00388 0.00388 0.000001000.00000 55 D9 0.16572 -0.16572 0.000001000.00000 56 D10 0.05311 -0.05311 0.000001000.00000 57 D11 -0.00389 0.00389 0.000001000.00000 58 D12 0.16571 -0.16571 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 -0.00355 0.00355 0.000001000.00000 61 D15 -0.01139 0.01139 0.000001000.00000 62 D16 0.01139 -0.01139 0.000001000.00000 63 D17 0.00785 -0.00785 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00355 -0.00355 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.00785 0.00785 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00217 0.00217 0.000001000.00000 70 D24 -0.01375 0.01375 0.000001000.00000 71 D25 0.01375 -0.01375 0.000001000.00000 72 D26 0.01158 -0.01158 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00217 -0.00217 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01158 0.01158 0.000001000.00000 77 D31 -0.05312 0.05312 0.000001000.00000 78 D32 -0.05311 0.05311 0.000001000.00000 79 D33 -0.16572 0.16572 0.000001000.00000 80 D34 -0.16571 0.16571 0.000001000.00000 81 D35 0.00388 -0.00388 0.000001000.00000 82 D36 0.00389 -0.00389 0.000001000.00000 83 D37 -0.05492 0.05492 0.000001000.00000 84 D38 -0.16994 0.16994 0.000001000.00000 85 D39 0.00598 -0.00598 0.000001000.00000 86 D40 -0.05447 0.05447 0.000001000.00000 87 D41 -0.16949 0.16949 0.000001000.00000 88 D42 0.00642 -0.00642 0.000001000.00000 RFO step: Lambda0=6.030046425D-04 Lambda=-2.05804535D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06552270 RMS(Int)= 0.00394559 Iteration 2 RMS(Cart)= 0.00403939 RMS(Int)= 0.00157003 Iteration 3 RMS(Cart)= 0.00002609 RMS(Int)= 0.00156994 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00156994 ClnCor: largest displacement from symmetrization is 2.75D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65221 -0.03734 0.00000 -0.03239 -0.03239 2.61982 R2 2.62097 -0.03500 0.00000 -0.02718 -0.02719 2.59378 R3 2.03599 -0.00815 0.00000 0.01315 0.01315 2.04913 R4 4.72549 0.02140 0.00000 0.00519 0.00509 4.73059 R5 2.05546 -0.01002 0.00000 -0.01515 -0.01515 2.04031 R6 2.05489 -0.01175 0.00000 -0.01898 -0.01898 2.03591 R7 4.93978 0.02997 0.00000 -0.08963 -0.08952 4.85026 R8 2.05696 -0.00767 0.00000 -0.01112 -0.01112 2.04583 R9 2.05553 -0.00957 0.00000 -0.01505 -0.01505 2.04048 R10 2.62097 -0.03500 0.00000 -0.02718 -0.02719 2.59378 R11 2.05553 -0.00957 0.00000 -0.01505 -0.01505 2.04048 R12 2.05696 -0.00767 0.00000 -0.01112 -0.01112 2.04583 R13 2.65221 -0.03734 0.00000 -0.03239 -0.03239 2.61982 R14 2.03599 -0.00815 0.00000 0.01315 0.01315 2.04913 R15 2.05489 -0.01175 0.00000 -0.01898 -0.01898 2.03591 R16 2.05546 -0.01002 0.00000 -0.01515 -0.01515 2.04031 A1 2.22952 0.00546 0.00000 -0.06530 -0.06714 2.16237 A2 2.02628 -0.00362 0.00000 0.02816 0.02706 2.05335 A3 2.02644 -0.00236 0.00000 0.03326 0.03201 2.05845 A4 1.49069 0.01495 0.00000 0.03532 0.03950 1.53020 A5 2.08359 -0.00108 0.00000 0.00538 0.00497 2.08856 A6 2.11017 -0.00239 0.00000 -0.00097 -0.00090 2.10926 A7 1.80447 -0.01832 0.00000 -0.02053 -0.02203 1.78244 A8 1.75743 0.00280 0.00000 -0.05177 -0.05369 1.70374 A9 2.02495 0.00343 0.00000 0.00959 0.00882 2.03377 A10 1.44864 0.01305 0.00000 0.05384 0.05805 1.50669 A11 2.06458 -0.00149 0.00000 0.01784 0.01818 2.08277 A12 2.09365 -0.00191 0.00000 0.00955 0.00973 2.10339 A13 1.97049 -0.02363 0.00000 -0.07383 -0.07553 1.89496 A14 1.90032 -0.00127 0.00000 -0.06796 -0.07142 1.82889 A15 1.92529 0.01021 0.00000 0.03118 0.02644 1.95173 A16 1.44864 0.01305 0.00000 0.05384 0.05805 1.50669 A17 1.90032 -0.00127 0.00000 -0.06796 -0.07142 1.82889 A18 1.97049 -0.02363 0.00000 -0.07383 -0.07553 1.89496 A19 2.09365 -0.00191 0.00000 0.00955 0.00973 2.10339 A20 2.06458 -0.00149 0.00000 0.01784 0.01818 2.08277 A21 1.92529 0.01021 0.00000 0.03118 0.02644 1.95173 A22 2.22952 0.00546 0.00000 -0.06530 -0.06714 2.16237 A23 2.02644 -0.00236 0.00000 0.03326 0.03201 2.05845 A24 2.02628 -0.00362 0.00000 0.02816 0.02706 2.05335 A25 1.49069 0.01495 0.00000 0.03532 0.03950 1.53020 A26 1.75743 0.00280 0.00000 -0.05177 -0.05369 1.70374 A27 1.80447 -0.01832 0.00000 -0.02053 -0.02203 1.78244 A28 2.11017 -0.00239 0.00000 -0.00097 -0.00090 2.10926 A29 2.08359 -0.00108 0.00000 0.00538 0.00497 2.08856 A30 2.02495 0.00343 0.00000 0.00959 0.00882 2.03377 D1 1.78925 -0.02757 0.00000 -0.11467 -0.11373 1.67552 D2 -0.00479 -0.01484 0.00000 -0.11108 -0.11109 -0.11588 D3 -2.75342 -0.01548 0.00000 -0.15408 -0.15281 -2.90623 D4 -1.30357 -0.01419 0.00000 -0.01521 -0.01536 -1.31893 D5 -3.09761 -0.00146 0.00000 -0.01163 -0.01273 -3.11034 D6 0.43694 -0.00210 0.00000 -0.05462 -0.05444 0.38250 D7 -1.76907 0.02846 0.00000 0.10791 0.10601 -1.66305 D8 0.19062 0.00835 0.00000 0.05400 0.05347 0.24409 D9 2.63282 0.02264 0.00000 0.15545 0.15448 2.78730 D10 1.32375 0.01505 0.00000 0.00833 0.00725 1.33100 D11 -2.99975 -0.00506 0.00000 -0.04559 -0.04530 -3.04504 D12 -0.55755 0.00923 0.00000 0.05586 0.05571 -0.50184 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.10504 0.00019 0.00000 0.00413 0.00370 2.10875 D15 -2.07926 -0.00155 0.00000 -0.01274 -0.01274 -2.09200 D16 2.07926 0.00155 0.00000 0.01274 0.01274 2.09200 D17 -2.09888 0.00174 0.00000 0.01687 0.01644 -2.08244 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.10504 -0.00019 0.00000 -0.00413 -0.00370 -2.10875 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.09888 -0.00174 0.00000 -0.01687 -0.01644 2.08244 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.08258 -0.00213 0.00000 -0.02403 -0.02259 -2.10516 D24 2.05615 0.00178 0.00000 0.03545 0.03398 2.09013 D25 -2.05615 -0.00178 0.00000 -0.03545 -0.03398 -2.09013 D26 2.14446 -0.00391 0.00000 -0.05947 -0.05657 2.08789 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.08258 0.00213 0.00000 0.02403 0.02259 2.10516 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.14446 0.00391 0.00000 0.05947 0.05657 -2.08789 D31 1.76907 -0.02846 0.00000 -0.10791 -0.10601 1.66305 D32 -1.32375 -0.01505 0.00000 -0.00833 -0.00725 -1.33100 D33 -2.63282 -0.02264 0.00000 -0.15545 -0.15448 -2.78730 D34 0.55755 -0.00923 0.00000 -0.05586 -0.05571 0.50184 D35 -0.19062 -0.00835 0.00000 -0.05400 -0.05347 -0.24409 D36 2.99975 0.00506 0.00000 0.04559 0.04530 3.04504 D37 -1.78925 0.02757 0.00000 0.11467 0.11373 -1.67552 D38 2.75342 0.01548 0.00000 0.15408 0.15281 2.90623 D39 0.00479 0.01484 0.00000 0.11108 0.11109 0.11588 D40 1.30357 0.01419 0.00000 0.01521 0.01536 1.31893 D41 -0.43694 0.00210 0.00000 0.05462 0.05444 -0.38250 D42 3.09761 0.00146 0.00000 0.01163 0.01273 3.11034 Item Value Threshold Converged? Maximum Force 0.037337 0.000450 NO RMS Force 0.013827 0.000300 NO Maximum Displacement 0.203222 0.001800 NO RMS Displacement 0.067276 0.001200 NO Predicted change in Energy=-3.195434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292608 -0.665867 -1.325425 2 6 0 -0.800362 -0.952798 -2.589282 3 6 0 -1.010118 0.487909 -0.637708 4 6 0 0.858475 -0.847870 0.507597 5 6 0 0.447953 -1.910121 -0.258594 6 6 0 1.022127 -2.255620 -1.472235 7 1 0 -1.821100 -1.453832 -0.800419 8 1 0 -0.243862 -0.201506 -3.129274 9 1 0 -1.213924 -1.757925 -3.173606 10 1 0 -0.564660 1.323030 -1.163238 11 1 0 -1.648730 0.815725 0.168905 12 1 0 0.621158 -0.806924 1.560173 13 1 0 1.806022 -0.371671 0.289809 14 1 0 -0.458533 -2.427875 0.034731 15 1 0 0.816501 -3.209392 -1.929110 16 1 0 1.908877 -1.740410 -1.809809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386351 0.000000 3 C 1.372572 2.434805 0.000000 4 C 2.832005 3.514741 2.566646 0.000000 5 C 2.390784 2.811915 2.832005 1.372572 0.000000 6 C 2.811915 2.503319 3.514741 2.434805 1.386351 7 H 1.084355 2.119663 2.110575 3.042732 2.377052 8 H 2.137608 1.079686 2.696356 3.854836 3.411565 9 H 2.148152 1.077357 3.393536 4.321376 3.358913 10 H 2.124129 2.696025 1.082609 3.087039 3.506713 11 H 2.134235 3.384523 1.079775 3.027927 3.465411 12 H 3.465411 4.388619 3.027927 1.079775 2.134235 13 H 3.506713 3.926845 3.087039 1.082609 2.124129 14 H 2.377052 3.029545 3.042732 2.110575 1.084355 15 H 3.358913 2.853470 4.321376 3.393536 2.148152 16 H 3.411565 2.927096 3.854836 2.696356 2.137608 6 7 8 9 10 6 C 0.000000 7 H 3.029545 0.000000 8 H 2.927096 3.078890 0.000000 9 H 2.853470 2.468431 1.834510 0.000000 10 H 3.926845 3.069405 2.508469 3.735695 0.000000 11 H 4.388619 2.473902 3.726445 4.240886 1.790858 12 H 3.384523 3.457675 4.806839 5.165327 3.655111 13 H 2.696025 3.938995 3.990126 4.799689 3.256299 14 H 2.119663 1.871583 3.874755 3.363462 3.938995 15 H 1.077357 3.363462 3.407659 2.788934 4.799689 16 H 1.079686 3.874755 2.956941 3.407659 3.990126 11 12 13 14 15 11 H 0.000000 12 H 3.117854 0.000000 13 H 3.655111 1.790858 0.000000 14 H 3.457675 2.473902 3.069405 0.000000 15 H 5.165327 4.240886 3.735695 2.468431 0.000000 16 H 4.806839 3.726445 2.508469 3.078890 1.834510 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396318 0.203298 1.195392 2 6 0 0.749545 0.981630 1.251660 3 6 0 -0.396318 -1.166455 1.283323 4 6 0 -0.396318 -1.166455 -1.283323 5 6 0 -0.396318 0.203298 -1.195392 6 6 0 0.749545 0.981630 -1.251660 7 1 0 -1.326864 0.695757 0.935792 8 1 0 1.698705 0.519705 1.478471 9 1 0 0.686883 2.047641 1.394467 10 1 0 0.494597 -1.675776 1.628150 11 1 0 -1.294783 -1.698166 1.558927 12 1 0 -1.294783 -1.698166 -1.558927 13 1 0 0.494597 -1.675776 -1.628150 14 1 0 -1.326864 0.695757 -0.935792 15 1 0 0.686883 2.047641 -1.394467 16 1 0 1.698705 0.519705 -1.478471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4556250 3.3774859 2.2234061 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0550053947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.000000 0.000000 0.020474 Ang= 2.35 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.543817591 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027164999 0.023131183 -0.030151502 2 6 0.005422110 -0.004694173 0.019425198 3 6 -0.007689884 0.002602426 -0.005573608 4 6 0.006055237 -0.007223390 0.002851102 5 6 0.038750258 -0.023988889 0.010249516 6 6 -0.016503967 0.010979867 0.005986187 7 1 -0.007121489 0.012747575 -0.010367000 8 1 -0.001763237 -0.003678766 0.002404630 9 1 0.005542728 -0.000589605 0.004730354 10 1 0.006741439 -0.007887559 0.003066128 11 1 0.010377940 -0.010439692 0.006870239 12 1 -0.012998112 0.006270874 -0.007457495 13 1 -0.008374102 0.002917911 -0.006198543 14 1 0.016823394 -0.004369624 0.004309384 15 1 -0.003853115 0.006127091 -0.001028580 16 1 -0.004244200 -0.001905229 0.000883989 ------------------------------------------------------------------- Cartesian Forces: Max 0.038750258 RMS 0.012050862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020373683 RMS 0.008806901 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.23480 0.00627 0.01106 0.01805 0.01904 Eigenvalues --- 0.02124 0.03352 0.04282 0.05169 0.05620 Eigenvalues --- 0.05671 0.05727 0.06147 0.07309 0.07328 Eigenvalues --- 0.07781 0.07861 0.08092 0.08105 0.08181 Eigenvalues --- 0.08350 0.10087 0.12363 0.15563 0.15809 Eigenvalues --- 0.15907 0.17462 0.32062 0.34412 0.34435 Eigenvalues --- 0.34435 0.34435 0.34440 0.34441 0.34441 Eigenvalues --- 0.34465 0.34597 0.38585 0.39365 0.40715 Eigenvalues --- 0.41708 0.525961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R4 R2 R10 R1 1 0.58971 -0.53458 -0.17093 -0.17093 0.16897 R13 D33 D9 D34 D12 1 0.16897 -0.14798 0.14798 -0.14090 0.14090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05393 0.16897 -0.00094 -0.23480 2 R2 -0.05435 -0.17093 0.00000 0.00627 3 R3 -0.00004 0.02167 -0.03699 0.01106 4 R4 -0.57710 -0.53458 0.00000 0.01805 5 R5 0.00292 -0.00475 0.00000 0.01904 6 R6 0.00400 -0.00502 0.00995 0.02124 7 R7 0.57789 0.58971 0.00000 0.03352 8 R8 -0.00304 -0.00217 0.00000 0.04282 9 R9 -0.00415 -0.00592 -0.01763 0.05169 10 R10 -0.05435 -0.17093 0.00000 0.05620 11 R11 -0.00415 -0.00592 0.00000 0.05671 12 R12 -0.00304 -0.00217 0.00117 0.05727 13 R13 0.05393 0.16897 -0.00169 0.06147 14 R14 -0.00004 0.02167 0.00366 0.07309 15 R15 0.00400 -0.00502 0.00000 0.07328 16 R16 0.00292 -0.00475 0.01037 0.07781 17 A1 -0.00004 -0.05135 0.00000 0.07861 18 A2 -0.00951 0.03297 0.00003 0.08092 19 A3 0.00949 0.01712 0.00000 0.08105 20 A4 0.11244 0.10641 -0.00404 0.08181 21 A5 -0.01243 -0.02272 -0.00759 0.08350 22 A6 -0.02015 -0.01579 0.00000 0.10087 23 A7 -0.00018 0.02166 0.00000 0.12363 24 A8 0.03833 0.00194 -0.02103 0.15563 25 A9 -0.01930 -0.00652 0.00000 0.15809 26 A10 -0.11159 -0.11645 0.00532 0.15907 27 A11 0.02466 0.03232 0.00000 0.17462 28 A12 0.03402 0.03116 0.00962 0.32062 29 A13 -0.00139 0.00924 -0.00942 0.34412 30 A14 -0.03934 -0.02202 0.00135 0.34435 31 A15 0.02814 0.01151 0.00000 0.34435 32 A16 -0.11159 -0.11645 0.00000 0.34435 33 A17 -0.03934 -0.02202 0.00050 0.34440 34 A18 -0.00139 0.00924 0.00000 0.34441 35 A19 0.03402 0.03116 0.00000 0.34441 36 A20 0.02466 0.03232 -0.00704 0.34465 37 A21 0.02814 0.01151 0.00000 0.34597 38 A22 -0.00004 -0.05135 0.00000 0.38585 39 A23 0.00949 0.01712 0.01233 0.39365 40 A24 -0.00951 0.03297 0.00000 0.40715 41 A25 0.11244 0.10641 -0.01180 0.41708 42 A26 0.03833 0.00194 -0.06207 0.52596 43 A27 -0.00018 0.02166 0.000001000.00000 44 A28 -0.02015 -0.01579 0.000001000.00000 45 A29 -0.01243 -0.02272 0.000001000.00000 46 A30 -0.01930 -0.00652 0.000001000.00000 47 D1 0.05857 0.06283 0.000001000.00000 48 D2 -0.00477 -0.02136 0.000001000.00000 49 D3 0.16963 0.12803 0.000001000.00000 50 D4 0.05829 0.07111 0.000001000.00000 51 D5 -0.00504 -0.01308 0.000001000.00000 52 D6 0.16935 0.13631 0.000001000.00000 53 D7 0.06025 0.05614 0.000001000.00000 54 D8 -0.00210 0.00424 0.000001000.00000 55 D9 0.16912 0.14798 0.000001000.00000 56 D10 0.05904 0.04905 0.000001000.00000 57 D11 -0.00331 -0.00284 0.000001000.00000 58 D12 0.16791 0.14090 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 -0.00431 -0.00189 0.000001000.00000 61 D15 -0.01247 -0.00223 0.000001000.00000 62 D16 0.01247 0.00223 0.000001000.00000 63 D17 0.00816 0.00035 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00431 0.00189 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.00816 -0.00035 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00209 0.00077 0.000001000.00000 70 D24 -0.01308 -0.00540 0.000001000.00000 71 D25 0.01308 0.00540 0.000001000.00000 72 D26 0.01098 0.00617 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00209 -0.00077 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01098 -0.00616 0.000001000.00000 77 D31 -0.06025 -0.05614 0.000001000.00000 78 D32 -0.05904 -0.04905 0.000001000.00000 79 D33 -0.16912 -0.14798 0.000001000.00000 80 D34 -0.16791 -0.14090 0.000001000.00000 81 D35 0.00210 -0.00424 0.000001000.00000 82 D36 0.00331 0.00284 0.000001000.00000 83 D37 -0.05857 -0.06283 0.000001000.00000 84 D38 -0.16963 -0.12803 0.000001000.00000 85 D39 0.00477 0.02136 0.000001000.00000 86 D40 -0.05829 -0.07111 0.000001000.00000 87 D41 -0.16935 -0.13631 0.000001000.00000 88 D42 0.00504 0.01308 0.000001000.00000 RFO step: Lambda0=3.752788026D-06 Lambda=-4.24777917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07396841 RMS(Int)= 0.00370448 Iteration 2 RMS(Cart)= 0.00420849 RMS(Int)= 0.00144725 Iteration 3 RMS(Cart)= 0.00001952 RMS(Int)= 0.00144716 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144716 ClnCor: largest displacement from symmetrization is 1.55D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61982 -0.01949 0.00000 -0.00885 -0.00884 2.61098 R2 2.59378 -0.00984 0.00000 0.00195 0.00195 2.59574 R3 2.04913 -0.01081 0.00000 -0.01262 -0.01262 2.03651 R4 4.73059 0.00985 0.00000 -0.11120 -0.11093 4.61966 R5 2.04031 -0.00467 0.00000 -0.00866 -0.00866 2.03166 R6 2.03591 -0.00425 0.00000 -0.00587 -0.00587 2.03004 R7 4.85026 0.01166 0.00000 -0.13811 -0.13838 4.71188 R8 2.04583 -0.00480 0.00000 -0.01128 -0.01128 2.03456 R9 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R10 2.59378 -0.00984 0.00000 0.00195 0.00195 2.59574 R11 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R12 2.04583 -0.00480 0.00000 -0.01128 -0.01128 2.03456 R13 2.61982 -0.01949 0.00000 -0.00885 -0.00884 2.61098 R14 2.04913 -0.01081 0.00000 -0.01262 -0.01262 2.03651 R15 2.03591 -0.00425 0.00000 -0.00587 -0.00587 2.03004 R16 2.04031 -0.00467 0.00000 -0.00866 -0.00866 2.03166 A1 2.16237 0.00829 0.00000 -0.02963 -0.03068 2.13170 A2 2.05335 -0.00489 0.00000 0.01026 0.00911 2.06246 A3 2.05845 -0.00453 0.00000 0.00854 0.00741 2.06585 A4 1.53020 0.01137 0.00000 0.05980 0.06224 1.59244 A5 2.08856 -0.00089 0.00000 -0.00510 -0.00452 2.08404 A6 2.10926 -0.00073 0.00000 0.00694 0.00711 2.11637 A7 1.78244 -0.01420 0.00000 -0.04819 -0.04893 1.73351 A8 1.70374 0.00242 0.00000 -0.02854 -0.03016 1.67358 A9 2.03377 0.00163 0.00000 0.00371 0.00263 2.03640 A10 1.50669 0.01121 0.00000 0.06586 0.06811 1.57480 A11 2.08277 -0.00156 0.00000 0.00209 0.00311 2.08587 A12 2.10339 -0.00090 0.00000 0.01290 0.01347 2.11685 A13 1.89496 -0.01818 0.00000 -0.09856 -0.09986 1.79510 A14 1.82889 -0.00207 0.00000 -0.06528 -0.06752 1.76137 A15 1.95173 0.00693 0.00000 0.03810 0.03221 1.98393 A16 1.50669 0.01121 0.00000 0.06586 0.06811 1.57480 A17 1.82889 -0.00207 0.00000 -0.06528 -0.06752 1.76137 A18 1.89496 -0.01818 0.00000 -0.09856 -0.09986 1.79510 A19 2.10339 -0.00090 0.00000 0.01290 0.01347 2.11685 A20 2.08277 -0.00156 0.00000 0.00209 0.00311 2.08587 A21 1.95173 0.00693 0.00000 0.03810 0.03221 1.98393 A22 2.16237 0.00829 0.00000 -0.02963 -0.03068 2.13170 A23 2.05845 -0.00453 0.00000 0.00854 0.00741 2.06585 A24 2.05335 -0.00489 0.00000 0.01026 0.00911 2.06246 A25 1.53020 0.01137 0.00000 0.05980 0.06224 1.59244 A26 1.70374 0.00242 0.00000 -0.02854 -0.03016 1.67358 A27 1.78244 -0.01420 0.00000 -0.04819 -0.04893 1.73351 A28 2.10926 -0.00073 0.00000 0.00694 0.00711 2.11637 A29 2.08856 -0.00089 0.00000 -0.00510 -0.00452 2.08404 A30 2.03377 0.00163 0.00000 0.00371 0.00263 2.03640 D1 1.67552 -0.02037 0.00000 -0.12364 -0.12305 1.55247 D2 -0.11588 -0.01044 0.00000 -0.10195 -0.10196 -0.21784 D3 -2.90623 -0.01079 0.00000 -0.12094 -0.12009 -3.02633 D4 -1.31893 -0.01086 0.00000 -0.03675 -0.03666 -1.35559 D5 -3.11034 -0.00093 0.00000 -0.01505 -0.01557 -3.12590 D6 0.38250 -0.00127 0.00000 -0.03404 -0.03370 0.34880 D7 -1.66305 0.02036 0.00000 0.12103 0.12033 -1.54273 D8 0.24409 0.00559 0.00000 0.04526 0.04478 0.28887 D9 2.78730 0.01621 0.00000 0.15680 0.15636 2.94365 D10 1.33100 0.01079 0.00000 0.03401 0.03390 1.36490 D11 -3.04504 -0.00397 0.00000 -0.04175 -0.04164 -3.08668 D12 -0.50184 0.00664 0.00000 0.06979 0.06993 -0.43191 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.10875 0.00084 0.00000 0.01394 0.01361 2.12236 D15 -2.09200 -0.00055 0.00000 -0.00451 -0.00383 -2.09584 D16 2.09200 0.00055 0.00000 0.00451 0.00383 2.09584 D17 -2.08244 0.00139 0.00000 0.01845 0.01745 -2.06499 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.10875 -0.00084 0.00000 -0.01394 -0.01361 -2.12236 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.08244 -0.00139 0.00000 -0.01845 -0.01745 2.06499 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.10516 -0.00191 0.00000 -0.02576 -0.02385 -2.12901 D24 2.09013 0.00012 0.00000 0.01365 0.01141 2.10154 D25 -2.09013 -0.00012 0.00000 -0.01365 -0.01141 -2.10154 D26 2.08789 -0.00203 0.00000 -0.03940 -0.03525 2.05263 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.10516 0.00191 0.00000 0.02576 0.02385 2.12901 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.08789 0.00203 0.00000 0.03940 0.03525 -2.05263 D31 1.66305 -0.02036 0.00000 -0.12103 -0.12033 1.54273 D32 -1.33100 -0.01079 0.00000 -0.03401 -0.03390 -1.36490 D33 -2.78730 -0.01621 0.00000 -0.15680 -0.15636 -2.94365 D34 0.50184 -0.00664 0.00000 -0.06979 -0.06993 0.43191 D35 -0.24409 -0.00559 0.00000 -0.04526 -0.04478 -0.28887 D36 3.04504 0.00397 0.00000 0.04175 0.04164 3.08668 D37 -1.67552 0.02037 0.00000 0.12364 0.12305 -1.55247 D38 2.90623 0.01079 0.00000 0.12094 0.12009 3.02633 D39 0.11588 0.01044 0.00000 0.10195 0.10196 0.21784 D40 1.31893 0.01086 0.00000 0.03675 0.03666 1.35559 D41 -0.38250 0.00127 0.00000 0.03404 0.03370 -0.34880 D42 3.11034 0.00093 0.00000 0.01505 0.01557 3.12590 Item Value Threshold Converged? Maximum Force 0.020374 0.000450 NO RMS Force 0.008807 0.000300 NO Maximum Displacement 0.221926 0.001800 NO RMS Displacement 0.074685 0.001200 NO Predicted change in Energy=-2.516910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351458 -0.656321 -1.345592 2 6 0 -0.783000 -0.965301 -2.566415 3 6 0 -0.985778 0.457909 -0.630359 4 6 0 0.829504 -0.839760 0.482270 5 6 0 0.471824 -1.959710 -0.228059 6 6 0 0.996752 -2.237572 -1.475563 7 1 0 -1.934374 -1.414775 -0.849266 8 1 0 -0.185465 -0.228375 -3.072126 9 1 0 -1.151087 -1.779601 -3.162603 10 1 0 -0.447221 1.250275 -1.121554 11 1 0 -1.553937 0.785778 0.222319 12 1 0 0.558067 -0.724006 1.516816 13 1 0 1.716752 -0.296660 0.204797 14 1 0 -0.390396 -2.518500 0.097074 15 1 0 0.789153 -3.166598 -1.973384 16 1 0 1.847879 -1.681928 -1.825842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381674 0.000000 3 C 1.373604 2.411423 0.000000 4 C 2.851548 3.451147 2.493419 0.000000 5 C 2.504408 2.833962 2.851548 1.373604 0.000000 6 C 2.833962 2.444617 3.451147 2.411423 1.381674 7 H 1.077674 2.115724 2.110616 3.121322 2.544138 8 H 2.126876 1.075106 2.659646 3.746691 3.393857 9 H 2.145562 1.074250 3.383200 4.253369 3.358248 10 H 2.122014 2.666298 1.076642 2.927546 3.456440 11 H 2.139858 3.381961 1.075808 2.896677 3.441548 12 H 3.441548 4.304586 2.896677 1.075808 2.139858 13 H 3.456440 3.791498 2.927546 1.076642 2.122014 14 H 2.544138 3.108173 3.121322 2.110616 1.077674 15 H 3.358248 2.769306 4.253369 3.383200 2.145562 16 H 3.393857 2.825514 3.746691 2.659646 2.126876 6 7 8 9 10 6 C 0.000000 7 H 3.108173 0.000000 8 H 2.825514 3.067138 0.000000 9 H 2.769306 2.469446 1.829458 0.000000 10 H 3.791498 3.064025 2.461637 3.720411 0.000000 11 H 4.304586 2.476986 3.708718 4.266281 1.801824 12 H 3.381961 3.505392 4.675135 5.092392 3.445197 13 H 2.666298 3.961306 3.789633 4.665083 2.972372 14 H 2.115724 2.120763 3.915419 3.427845 3.961306 15 H 1.074250 3.427845 3.284854 2.665057 4.665083 16 H 1.075106 3.915419 2.792942 3.284854 3.789633 11 12 13 14 15 11 H 0.000000 12 H 2.900988 0.000000 13 H 3.445197 1.801824 0.000000 14 H 3.505392 2.476986 3.064025 0.000000 15 H 5.092392 4.266281 3.720411 2.469446 0.000000 16 H 4.675135 3.708718 2.461637 3.067138 1.829458 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407199 0.222246 1.252204 2 6 0 0.762307 0.957353 1.222308 3 6 0 -0.407199 -1.151347 1.246709 4 6 0 -0.407199 -1.151347 -1.246709 5 6 0 -0.407199 0.222246 -1.252204 6 6 0 0.762307 0.957353 -1.222308 7 1 0 -1.335460 0.735002 1.060382 8 1 0 1.701062 0.463126 1.396471 9 1 0 0.752056 2.025884 1.332529 10 1 0 0.498070 -1.682665 1.486186 11 1 0 -1.303180 -1.710858 1.450494 12 1 0 -1.303180 -1.710858 -1.450494 13 1 0 0.498070 -1.682665 -1.486186 14 1 0 -1.335460 0.735002 -1.060382 15 1 0 0.752056 2.025884 -1.332529 16 1 0 1.701062 0.463126 -1.396471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4808131 3.4182433 2.2615865 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8828000427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.46D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 0.008300 Ang= 0.95 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.568678023 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009812592 0.020359529 -0.021342029 2 6 0.005110512 -0.009544136 0.016081905 3 6 -0.002276709 -0.003551668 0.002528743 4 6 -0.004197692 -0.002178437 0.001351328 5 6 0.029884072 -0.008017963 0.002988994 6 6 -0.017988255 0.006968211 0.001924126 7 1 -0.006215220 0.006601185 -0.005549285 8 1 -0.000178355 -0.001676341 0.000007969 9 1 0.002095437 -0.000049161 0.002314920 10 1 0.004481707 -0.003970116 0.001298789 11 1 0.005293824 -0.007096008 0.003738746 12 1 -0.008124361 0.002496094 -0.004485577 13 1 -0.004121511 0.002179966 -0.003974326 14 1 0.008981087 -0.004262022 0.003764891 15 1 -0.001667168 0.002640568 0.000008731 16 1 -0.001264778 -0.000899702 -0.000657925 ------------------------------------------------------------------- Cartesian Forces: Max 0.029884072 RMS 0.008220379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013902291 RMS 0.005626677 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 --- -0.23404 0.00607 0.01444 0.01760 0.01944 Eigenvalues --- 0.02305 0.03566 0.04479 0.05555 0.05718 Eigenvalues --- 0.05764 0.05963 0.06450 0.07320 0.07491 Eigenvalues --- 0.07741 0.07786 0.07877 0.08003 0.08423 Eigenvalues --- 0.08589 0.09673 0.12950 0.15515 0.15519 Eigenvalues --- 0.15711 0.17626 0.31983 0.34421 0.34435 Eigenvalues --- 0.34435 0.34437 0.34441 0.34441 0.34443 Eigenvalues --- 0.34462 0.34597 0.38606 0.39298 0.40638 Eigenvalues --- 0.41729 0.520291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R4 R2 R10 R1 1 0.59417 -0.53452 -0.17093 -0.17093 0.16864 R13 D33 D9 D34 D12 1 0.16864 -0.14499 0.14499 -0.14107 0.14107 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05404 0.16864 -0.00177 -0.23404 2 R2 -0.05414 -0.17093 0.00000 0.00607 3 R3 -0.00002 0.02176 -0.02763 0.01444 4 R4 -0.57708 -0.53452 0.00000 0.01760 5 R5 0.00296 -0.00471 0.00000 0.01944 6 R6 0.00406 -0.00502 0.01440 0.02305 7 R7 0.57711 0.59417 0.00000 0.03566 8 R8 -0.00301 -0.00208 0.00000 0.04479 9 R9 -0.00410 -0.00588 -0.01317 0.05555 10 R10 -0.05414 -0.17093 0.00716 0.05718 11 R11 -0.00410 -0.00588 0.00000 0.05764 12 R12 -0.00301 -0.00208 0.00000 0.05963 13 R13 0.05404 0.16864 0.00092 0.06450 14 R14 -0.00002 0.02176 0.00300 0.07320 15 R15 0.00406 -0.00502 0.00000 0.07491 16 R16 0.00296 -0.00471 0.00000 0.07741 17 A1 -0.00002 -0.04979 0.00461 0.07786 18 A2 -0.00963 0.03126 0.00000 0.07877 19 A3 0.00961 0.01684 -0.00086 0.08003 20 A4 0.11082 0.10458 -0.00145 0.08423 21 A5 -0.01073 -0.02103 0.00098 0.08589 22 A6 -0.02086 -0.01624 0.00000 0.09673 23 A7 0.00167 0.02345 0.00000 0.12950 24 A8 0.03757 0.00164 0.00795 0.15515 25 A9 -0.01768 -0.00535 0.00000 0.15519 26 A10 -0.11035 -0.11057 0.00786 0.15711 27 A11 0.01769 0.02532 0.00000 0.17626 28 A12 0.03017 0.02609 0.00988 0.31983 29 A13 -0.00218 0.00894 -0.00296 0.34421 30 A14 -0.03777 -0.02268 0.00000 0.34435 31 A15 0.02303 0.00803 0.00000 0.34435 32 A16 -0.11035 -0.11057 -0.00084 0.34437 33 A17 -0.03777 -0.02268 0.00000 0.34441 34 A18 -0.00218 0.00894 0.00000 0.34441 35 A19 0.03017 0.02609 0.00016 0.34443 36 A20 0.01769 0.02532 -0.00310 0.34462 37 A21 0.02303 0.00803 0.00000 0.34597 38 A22 -0.00002 -0.04979 0.00000 0.38606 39 A23 0.00961 0.01684 0.00691 0.39298 40 A24 -0.00963 0.03126 0.00000 0.40638 41 A25 0.11082 0.10458 -0.00605 0.41729 42 A26 0.03757 0.00164 -0.03502 0.52029 43 A27 0.00167 0.02345 0.000001000.00000 44 A28 -0.02086 -0.01624 0.000001000.00000 45 A29 -0.01073 -0.02103 0.000001000.00000 46 A30 -0.01768 -0.00535 0.000001000.00000 47 D1 0.06070 0.06653 0.000001000.00000 48 D2 -0.00397 -0.01830 0.000001000.00000 49 D3 0.17086 0.13114 0.000001000.00000 50 D4 0.05967 0.07226 0.000001000.00000 51 D5 -0.00500 -0.01258 0.000001000.00000 52 D6 0.16983 0.13686 0.000001000.00000 53 D7 0.06153 0.05295 0.000001000.00000 54 D8 -0.00302 0.00234 0.000001000.00000 55 D9 0.17063 0.14499 0.000001000.00000 56 D10 0.06009 0.04903 0.000001000.00000 57 D11 -0.00446 -0.00157 0.000001000.00000 58 D12 0.16920 0.14107 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 -0.00281 -0.00219 0.000001000.00000 61 D15 -0.01166 -0.00250 0.000001000.00000 62 D16 0.01166 0.00250 0.000001000.00000 63 D17 0.00885 0.00031 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00281 0.00219 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.00885 -0.00031 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00085 0.00149 0.000001000.00000 70 D24 -0.01144 -0.00206 0.000001000.00000 71 D25 0.01144 0.00206 0.000001000.00000 72 D26 0.01059 0.00355 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00085 -0.00149 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01059 -0.00355 0.000001000.00000 77 D31 -0.06153 -0.05295 0.000001000.00000 78 D32 -0.06009 -0.04903 0.000001000.00000 79 D33 -0.17063 -0.14499 0.000001000.00000 80 D34 -0.16920 -0.14107 0.000001000.00000 81 D35 0.00302 -0.00234 0.000001000.00000 82 D36 0.00446 0.00157 0.000001000.00000 83 D37 -0.06070 -0.06653 0.000001000.00000 84 D38 -0.17086 -0.13114 0.000001000.00000 85 D39 0.00397 0.01830 0.000001000.00000 86 D40 -0.05967 -0.07226 0.000001000.00000 87 D41 -0.16983 -0.13686 0.000001000.00000 88 D42 0.00500 0.01258 0.000001000.00000 RFO step: Lambda0=1.342425706D-05 Lambda=-2.83264591D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.06557399 RMS(Int)= 0.00218516 Iteration 2 RMS(Cart)= 0.00299778 RMS(Int)= 0.00069263 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00069261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069261 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61098 -0.01083 0.00000 -0.00433 -0.00432 2.60666 R2 2.59574 -0.00592 0.00000 -0.00372 -0.00372 2.59201 R3 2.03651 -0.00384 0.00000 -0.00101 -0.00101 2.03550 R4 4.61966 0.00115 0.00000 -0.15774 -0.15764 4.46201 R5 2.03166 -0.00125 0.00000 -0.00131 -0.00131 2.03034 R6 2.03004 -0.00197 0.00000 -0.00295 -0.00295 2.02709 R7 4.71188 0.00091 0.00000 -0.16640 -0.16650 4.54538 R8 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R9 2.03298 -0.00200 0.00000 -0.00431 -0.00431 2.02868 R10 2.59574 -0.00592 0.00000 -0.00372 -0.00372 2.59201 R11 2.03298 -0.00200 0.00000 -0.00431 -0.00431 2.02868 R12 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R13 2.61098 -0.01083 0.00000 -0.00433 -0.00432 2.60666 R14 2.03651 -0.00384 0.00000 -0.00101 -0.00101 2.03550 R15 2.03004 -0.00197 0.00000 -0.00295 -0.00295 2.02709 R16 2.03166 -0.00125 0.00000 -0.00131 -0.00131 2.03034 A1 2.13170 0.00741 0.00000 -0.00444 -0.00490 2.12680 A2 2.06246 -0.00433 0.00000 -0.00217 -0.00261 2.05985 A3 2.06585 -0.00416 0.00000 -0.00438 -0.00482 2.06103 A4 1.59244 0.00754 0.00000 0.05627 0.05632 1.64876 A5 2.08404 0.00013 0.00000 0.00023 0.00104 2.08508 A6 2.11637 -0.00086 0.00000 -0.00094 -0.00139 2.11498 A7 1.73351 -0.00987 0.00000 -0.05005 -0.05020 1.68331 A8 1.67358 0.00268 0.00000 -0.00133 -0.00150 1.67208 A9 2.03640 0.00052 0.00000 -0.00144 -0.00183 2.03457 A10 1.57480 0.00755 0.00000 0.05822 0.05828 1.63308 A11 2.08587 -0.00039 0.00000 0.00252 0.00365 2.08953 A12 2.11685 -0.00105 0.00000 -0.00054 -0.00023 2.11663 A13 1.79510 -0.01242 0.00000 -0.08433 -0.08463 1.71047 A14 1.76137 -0.00072 0.00000 -0.03562 -0.03597 1.72540 A15 1.98393 0.00369 0.00000 0.02440 0.02150 2.00543 A16 1.57480 0.00755 0.00000 0.05822 0.05828 1.63308 A17 1.76137 -0.00072 0.00000 -0.03562 -0.03597 1.72540 A18 1.79510 -0.01242 0.00000 -0.08433 -0.08463 1.71047 A19 2.11685 -0.00105 0.00000 -0.00054 -0.00023 2.11663 A20 2.08587 -0.00039 0.00000 0.00252 0.00365 2.08953 A21 1.98393 0.00369 0.00000 0.02440 0.02150 2.00543 A22 2.13170 0.00741 0.00000 -0.00444 -0.00490 2.12680 A23 2.06585 -0.00416 0.00000 -0.00438 -0.00482 2.06103 A24 2.06246 -0.00433 0.00000 -0.00217 -0.00261 2.05985 A25 1.59244 0.00754 0.00000 0.05627 0.05632 1.64876 A26 1.67358 0.00268 0.00000 -0.00133 -0.00150 1.67208 A27 1.73351 -0.00987 0.00000 -0.05005 -0.05020 1.68331 A28 2.11637 -0.00086 0.00000 -0.00094 -0.00139 2.11498 A29 2.08404 0.00013 0.00000 0.00023 0.00104 2.08508 A30 2.03640 0.00052 0.00000 -0.00144 -0.00183 2.03457 D1 1.55247 -0.01390 0.00000 -0.10401 -0.10403 1.44844 D2 -0.21784 -0.00688 0.00000 -0.07878 -0.07889 -0.29673 D3 -3.02633 -0.00620 0.00000 -0.07104 -0.07104 -3.09737 D4 -1.35559 -0.00793 0.00000 -0.04892 -0.04891 -1.40450 D5 -3.12590 -0.00090 0.00000 -0.02369 -0.02376 3.13352 D6 0.34880 -0.00023 0.00000 -0.01595 -0.01592 0.33288 D7 -1.54273 0.01381 0.00000 0.10296 0.10293 -1.43979 D8 0.28887 0.00378 0.00000 0.03974 0.03963 0.32851 D9 2.94365 0.01010 0.00000 0.10868 0.10877 3.05242 D10 1.36490 0.00781 0.00000 0.04804 0.04806 1.41296 D11 -3.08668 -0.00222 0.00000 -0.01517 -0.01524 -3.10193 D12 -0.43191 0.00409 0.00000 0.05376 0.05390 -0.37801 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.12236 0.00038 0.00000 0.00650 0.00694 2.12929 D15 -2.09584 -0.00047 0.00000 -0.00560 -0.00478 -2.10061 D16 2.09584 0.00047 0.00000 0.00560 0.00478 2.10061 D17 -2.06499 0.00085 0.00000 0.01210 0.01171 -2.05328 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12236 -0.00038 0.00000 -0.00650 -0.00694 -2.12929 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.06499 -0.00085 0.00000 -0.01210 -0.01171 2.05328 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.12901 -0.00056 0.00000 -0.00838 -0.00763 -2.13665 D24 2.10154 -0.00011 0.00000 0.00646 0.00490 2.10644 D25 -2.10154 0.00011 0.00000 -0.00646 -0.00490 -2.10644 D26 2.05263 -0.00046 0.00000 -0.01484 -0.01253 2.04010 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.12901 0.00056 0.00000 0.00838 0.00763 2.13665 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.05263 0.00046 0.00000 0.01484 0.01253 -2.04010 D31 1.54273 -0.01381 0.00000 -0.10296 -0.10293 1.43979 D32 -1.36490 -0.00781 0.00000 -0.04804 -0.04806 -1.41296 D33 -2.94365 -0.01010 0.00000 -0.10868 -0.10877 -3.05242 D34 0.43191 -0.00409 0.00000 -0.05376 -0.05390 0.37801 D35 -0.28887 -0.00378 0.00000 -0.03974 -0.03963 -0.32851 D36 3.08668 0.00222 0.00000 0.01517 0.01524 3.10193 D37 -1.55247 0.01390 0.00000 0.10401 0.10403 -1.44844 D38 3.02633 0.00620 0.00000 0.07104 0.07104 3.09737 D39 0.21784 0.00688 0.00000 0.07878 0.07889 0.29673 D40 1.35559 0.00793 0.00000 0.04892 0.04891 1.40450 D41 -0.34880 0.00023 0.00000 0.01595 0.01592 -0.33288 D42 3.12590 0.00090 0.00000 0.02369 0.02376 -3.13352 Item Value Threshold Converged? Maximum Force 0.013902 0.000450 NO RMS Force 0.005627 0.000300 NO Maximum Displacement 0.197605 0.001800 NO RMS Displacement 0.065645 0.001200 NO Predicted change in Energy=-1.480798D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376636 -0.637848 -1.363258 2 6 0 -0.755230 -0.987447 -2.544079 3 6 0 -0.956031 0.430222 -0.612458 4 6 0 0.795106 -0.821593 0.460856 5 6 0 0.498813 -1.978528 -0.213751 6 6 0 0.963790 -2.216303 -1.490451 7 1 0 -2.020640 -1.363952 -0.896067 8 1 0 -0.113746 -0.278239 -3.033858 9 1 0 -1.117919 -1.800025 -3.143110 10 1 0 -0.342654 1.189754 -1.062782 11 1 0 -1.494774 0.743650 0.261604 12 1 0 0.497066 -0.680234 1.482450 13 1 0 1.626425 -0.217858 0.144112 14 1 0 -0.316294 -2.582318 0.148567 15 1 0 0.759019 -3.141770 -1.992691 16 1 0 1.780921 -1.632658 -1.872571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379385 0.000000 3 C 1.371635 2.404426 0.000000 4 C 2.842115 3.385362 2.405311 0.000000 5 C 2.576063 2.825826 2.842115 1.371635 0.000000 6 C 2.825826 2.361196 3.385362 2.404426 1.379385 7 H 1.077143 2.111625 2.105443 3.172352 2.681586 8 H 2.124880 1.074412 2.659801 3.651611 3.349509 9 H 2.141370 1.072691 3.377042 4.195899 3.350647 10 H 2.121210 2.665457 1.075134 2.767939 3.386286 11 H 2.136040 3.378680 1.073529 2.780870 3.407434 12 H 3.407434 4.227949 2.780870 1.073529 2.136040 13 H 3.386286 3.672998 2.767939 1.075134 2.121210 14 H 2.681586 3.160161 3.172352 2.105443 1.077143 15 H 3.350647 2.690369 4.195899 3.377042 2.141370 16 H 3.349509 2.701718 3.651611 2.659801 2.124880 6 7 8 9 10 6 C 0.000000 7 H 3.160161 0.000000 8 H 2.701718 3.063522 0.000000 9 H 2.690369 2.460542 1.826508 0.000000 10 H 3.672998 3.060204 2.468307 3.723920 0.000000 11 H 4.227949 2.461448 3.716391 4.266659 1.811185 12 H 3.378680 3.530391 4.575120 5.025725 3.268056 13 H 2.665457 3.961892 3.623718 4.565141 2.704670 14 H 2.111625 2.341040 3.934162 3.477028 3.961892 15 H 1.072691 3.477028 3.169472 2.578107 4.565141 16 H 1.074412 3.934162 2.602460 3.169472 3.623718 11 12 13 14 15 11 H 0.000000 12 H 2.735935 0.000000 13 H 3.268056 1.811185 0.000000 14 H 3.530391 2.461448 3.060204 0.000000 15 H 5.025725 4.266659 3.723920 2.460542 0.000000 16 H 4.575120 3.716391 2.468307 3.063522 1.826508 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405059 0.220931 1.288031 2 6 0 0.756514 0.957075 1.180598 3 6 0 -0.405059 -1.148044 1.202656 4 6 0 -0.405059 -1.148044 -1.202656 5 6 0 -0.405059 0.220931 -1.288031 6 6 0 0.756514 0.957075 -1.180598 7 1 0 -1.343524 0.736403 1.170520 8 1 0 1.705395 0.467754 1.301230 9 1 0 0.749720 2.024247 1.289054 10 1 0 0.510488 -1.691441 1.352335 11 1 0 -1.300452 -1.716735 1.367967 12 1 0 -1.300452 -1.716735 -1.367967 13 1 0 0.510488 -1.691441 -1.352335 14 1 0 -1.343524 0.736403 -1.170520 15 1 0 0.749720 2.024247 -1.289054 16 1 0 1.705395 0.467754 -1.301230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4938489 3.5199433 2.3096611 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2217409499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.39D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001099 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.583615835 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005418246 0.015354496 -0.014054229 2 6 0.007370954 -0.010704595 0.012369624 3 6 0.001256562 -0.004891244 0.004696747 4 6 -0.006833611 0.000892083 -0.000261911 5 6 0.021092311 -0.003596797 0.002194718 6 6 -0.016591397 0.006425092 -0.002317467 7 1 -0.004889150 0.004840800 -0.004244615 8 1 -0.000542462 -0.000871137 -0.000647016 9 1 0.000113294 0.000443166 0.000523136 10 1 0.002157389 -0.002009853 0.000794278 11 1 0.002306418 -0.003844951 0.002005362 12 1 -0.004355112 0.000917100 -0.002077648 13 1 -0.002168668 0.001082665 -0.001857265 14 1 0.006719769 -0.003457933 0.002870766 15 1 -0.000010876 0.000531930 0.000447029 16 1 -0.000207174 -0.001110821 -0.000441510 ------------------------------------------------------------------- Cartesian Forces: Max 0.021092311 RMS 0.006234604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010191700 RMS 0.003831828 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 --- -0.23361 0.00599 0.01382 0.01692 0.01963 Eigenvalues --- 0.02304 0.03708 0.04726 0.05515 0.05781 Eigenvalues --- 0.05883 0.06092 0.06575 0.07163 0.07456 Eigenvalues --- 0.07734 0.07892 0.07896 0.07943 0.08671 Eigenvalues --- 0.08837 0.09248 0.13611 0.15308 0.15345 Eigenvalues --- 0.15666 0.17986 0.31820 0.34423 0.34435 Eigenvalues --- 0.34435 0.34437 0.34441 0.34441 0.34443 Eigenvalues --- 0.34464 0.34597 0.38562 0.39196 0.40602 Eigenvalues --- 0.41723 0.517101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R4 R2 R10 R1 1 0.59531 -0.53949 -0.17062 -0.17062 0.16837 R13 D33 D9 D34 D12 1 0.16837 -0.14398 0.14398 -0.14086 0.14086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05428 0.16837 -0.00012 -0.23361 2 R2 -0.05373 -0.17062 0.00000 0.00599 3 R3 0.00009 0.02181 -0.02295 0.01382 4 R4 -0.57749 -0.53949 0.00000 0.01692 5 R5 0.00311 -0.00473 0.00000 0.01963 6 R6 0.00421 -0.00504 0.00956 0.02304 7 R7 0.57846 0.59531 0.00000 0.03708 8 R8 -0.00287 -0.00210 0.00000 0.04726 9 R9 -0.00395 -0.00590 -0.00383 0.05515 10 R10 -0.05373 -0.17062 0.00000 0.05781 11 R11 -0.00395 -0.00590 0.00930 0.05883 12 R12 -0.00287 -0.00210 0.00000 0.06092 13 R13 0.05428 0.16837 0.00085 0.06575 14 R14 0.00009 0.02181 -0.00225 0.07163 15 R15 0.00421 -0.00504 0.00000 0.07456 16 R16 0.00311 -0.00473 0.00000 0.07734 17 A1 0.00021 -0.04839 0.00083 0.07892 18 A2 -0.00931 0.03021 0.00000 0.07896 19 A3 0.00932 0.01604 0.00059 0.07943 20 A4 0.10925 0.10500 -0.00063 0.08671 21 A5 -0.00963 -0.02001 0.00040 0.08837 22 A6 -0.02412 -0.01855 0.00000 0.09248 23 A7 0.00240 0.02235 0.00000 0.13611 24 A8 0.03900 0.00248 0.00000 0.15308 25 A9 -0.01694 -0.00513 0.00301 0.15345 26 A10 -0.11074 -0.10468 -0.00683 0.15666 27 A11 0.01250 0.02072 0.00000 0.17986 28 A12 0.02904 0.02385 0.00754 0.31820 29 A13 -0.00056 0.00774 -0.00095 0.34423 30 A14 -0.03797 -0.02616 0.00000 0.34435 31 A15 0.01946 0.00616 0.00000 0.34435 32 A16 -0.11074 -0.10468 -0.00032 0.34437 33 A17 -0.03797 -0.02616 0.00000 0.34441 34 A18 -0.00056 0.00774 0.00000 0.34441 35 A19 0.02904 0.02385 -0.00013 0.34443 36 A20 0.01250 0.02072 -0.00124 0.34464 37 A21 0.01946 0.00616 0.00000 0.34597 38 A22 0.00021 -0.04839 0.00000 0.38562 39 A23 0.00932 0.01604 0.00647 0.39196 40 A24 -0.00931 0.03021 0.00000 0.40602 41 A25 0.10925 0.10500 -0.00219 0.41723 42 A26 0.03900 0.00248 -0.02009 0.51710 43 A27 0.00240 0.02235 0.000001000.00000 44 A28 -0.02412 -0.01855 0.000001000.00000 45 A29 -0.00963 -0.02001 0.000001000.00000 46 A30 -0.01694 -0.00513 0.000001000.00000 47 D1 0.06203 0.06506 0.000001000.00000 48 D2 -0.00321 -0.01902 0.000001000.00000 49 D3 0.17227 0.13045 0.000001000.00000 50 D4 0.05967 0.07041 0.000001000.00000 51 D5 -0.00557 -0.01367 0.000001000.00000 52 D6 0.16991 0.13580 0.000001000.00000 53 D7 0.05931 0.05108 0.000001000.00000 54 D8 -0.00498 0.00153 0.000001000.00000 55 D9 0.16905 0.14398 0.000001000.00000 56 D10 0.05872 0.04796 0.000001000.00000 57 D11 -0.00557 -0.00159 0.000001000.00000 58 D12 0.16846 0.14086 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 -0.00004 -0.00077 0.000001000.00000 61 D15 -0.00987 -0.00168 0.000001000.00000 62 D16 0.00987 0.00168 0.000001000.00000 63 D17 0.00983 0.00091 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00004 0.00077 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.00983 -0.00091 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00158 0.00351 0.000001000.00000 70 D24 -0.00952 0.00140 0.000001000.00000 71 D25 0.00952 -0.00140 0.000001000.00000 72 D26 0.01110 0.00212 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00158 -0.00351 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01110 -0.00212 0.000001000.00000 77 D31 -0.05931 -0.05108 0.000001000.00000 78 D32 -0.05872 -0.04796 0.000001000.00000 79 D33 -0.16905 -0.14398 0.000001000.00000 80 D34 -0.16846 -0.14086 0.000001000.00000 81 D35 0.00498 -0.00153 0.000001000.00000 82 D36 0.00557 0.00159 0.000001000.00000 83 D37 -0.06203 -0.06506 0.000001000.00000 84 D38 -0.17227 -0.13045 0.000001000.00000 85 D39 0.00321 0.01902 0.000001000.00000 86 D40 -0.05967 -0.07041 0.000001000.00000 87 D41 -0.16991 -0.13580 0.000001000.00000 88 D42 0.00557 0.01367 0.000001000.00000 RFO step: Lambda0=6.275456921D-08 Lambda=-2.02763158D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.06180508 RMS(Int)= 0.00194615 Iteration 2 RMS(Cart)= 0.00280308 RMS(Int)= 0.00046404 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00046403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046403 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60666 -0.00469 0.00000 0.00115 0.00116 2.60782 R2 2.59201 -0.00258 0.00000 0.00114 0.00113 2.59315 R3 2.03550 -0.00218 0.00000 0.00044 0.00044 2.03595 R4 4.46201 -0.00206 0.00000 -0.16960 -0.16957 4.29244 R5 2.03034 -0.00060 0.00000 -0.00057 -0.00057 2.02978 R6 2.02709 -0.00067 0.00000 -0.00054 -0.00054 2.02655 R7 4.54538 -0.00117 0.00000 -0.17757 -0.17760 4.36778 R8 2.03171 -0.00052 0.00000 -0.00139 -0.00139 2.03031 R9 2.02868 -0.00065 0.00000 -0.00145 -0.00145 2.02723 R10 2.59201 -0.00258 0.00000 0.00114 0.00113 2.59315 R11 2.02868 -0.00065 0.00000 -0.00145 -0.00145 2.02723 R12 2.03171 -0.00052 0.00000 -0.00139 -0.00139 2.03031 R13 2.60666 -0.00469 0.00000 0.00115 0.00116 2.60782 R14 2.03550 -0.00218 0.00000 0.00044 0.00044 2.03595 R15 2.02709 -0.00067 0.00000 -0.00054 -0.00054 2.02655 R16 2.03034 -0.00060 0.00000 -0.00057 -0.00057 2.02978 A1 2.12680 0.00483 0.00000 -0.00277 -0.00314 2.12365 A2 2.05985 -0.00306 0.00000 -0.00453 -0.00472 2.05513 A3 2.06103 -0.00263 0.00000 -0.00303 -0.00326 2.05778 A4 1.64876 0.00529 0.00000 0.05458 0.05415 1.70291 A5 2.08508 0.00025 0.00000 -0.00037 0.00029 2.08537 A6 2.11498 -0.00089 0.00000 -0.00373 -0.00485 2.11014 A7 1.68331 -0.00689 0.00000 -0.04621 -0.04612 1.63719 A8 1.67208 0.00306 0.00000 0.01746 0.01753 1.68961 A9 2.03457 0.00007 0.00000 -0.00516 -0.00513 2.02944 A10 1.63308 0.00506 0.00000 0.05637 0.05594 1.68902 A11 2.08953 0.00000 0.00000 0.00136 0.00250 2.09203 A12 2.11663 -0.00083 0.00000 -0.00298 -0.00311 2.11351 A13 1.71047 -0.00851 0.00000 -0.07373 -0.07367 1.63680 A14 1.72540 0.00079 0.00000 -0.01097 -0.01095 1.71445 A15 2.00543 0.00173 0.00000 0.01141 0.01021 2.01564 A16 1.63308 0.00506 0.00000 0.05637 0.05594 1.68902 A17 1.72540 0.00079 0.00000 -0.01097 -0.01095 1.71445 A18 1.71047 -0.00851 0.00000 -0.07373 -0.07367 1.63680 A19 2.11663 -0.00083 0.00000 -0.00298 -0.00311 2.11351 A20 2.08953 0.00000 0.00000 0.00136 0.00250 2.09203 A21 2.00543 0.00173 0.00000 0.01141 0.01021 2.01564 A22 2.12680 0.00483 0.00000 -0.00277 -0.00314 2.12365 A23 2.06103 -0.00263 0.00000 -0.00303 -0.00326 2.05778 A24 2.05985 -0.00306 0.00000 -0.00453 -0.00472 2.05513 A25 1.64876 0.00529 0.00000 0.05458 0.05415 1.70291 A26 1.67208 0.00306 0.00000 0.01746 0.01753 1.68961 A27 1.68331 -0.00689 0.00000 -0.04621 -0.04612 1.63719 A28 2.11498 -0.00089 0.00000 -0.00373 -0.00485 2.11014 A29 2.08508 0.00025 0.00000 -0.00037 0.00029 2.08537 A30 2.03457 0.00007 0.00000 -0.00516 -0.00513 2.02944 D1 1.44844 -0.01013 0.00000 -0.10121 -0.10131 1.34713 D2 -0.29673 -0.00527 0.00000 -0.07949 -0.07954 -0.37627 D3 -3.09737 -0.00335 0.00000 -0.04703 -0.04721 3.13861 D4 -1.40450 -0.00623 0.00000 -0.05973 -0.05976 -1.46426 D5 3.13352 -0.00137 0.00000 -0.03801 -0.03799 3.09552 D6 0.33288 0.00055 0.00000 -0.00556 -0.00566 0.32721 D7 -1.43979 0.01019 0.00000 0.10014 0.10021 -1.33958 D8 0.32851 0.00329 0.00000 0.04800 0.04801 0.37651 D9 3.05242 0.00620 0.00000 0.07788 0.07802 3.13045 D10 1.41296 0.00622 0.00000 0.05840 0.05838 1.47133 D11 -3.10193 -0.00068 0.00000 0.00626 0.00617 -3.09576 D12 -0.37801 0.00223 0.00000 0.03614 0.03618 -0.34183 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.12929 0.00046 0.00000 0.00813 0.00912 2.13842 D15 -2.10061 -0.00011 0.00000 -0.00203 -0.00121 -2.10183 D16 2.10061 0.00011 0.00000 0.00203 0.00121 2.10183 D17 -2.05328 0.00058 0.00000 0.01015 0.01033 -2.04294 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12929 -0.00046 0.00000 -0.00813 -0.00912 -2.13842 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.05328 -0.00058 0.00000 -0.01015 -0.01033 2.04294 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.13665 -0.00042 0.00000 -0.00768 -0.00778 -2.14443 D24 2.10644 -0.00031 0.00000 0.00119 0.00000 2.10644 D25 -2.10644 0.00031 0.00000 -0.00119 0.00000 -2.10644 D26 2.04010 -0.00011 0.00000 -0.00888 -0.00779 2.03231 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.13665 0.00042 0.00000 0.00768 0.00778 2.14443 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.04010 0.00011 0.00000 0.00888 0.00779 -2.03231 D31 1.43979 -0.01019 0.00000 -0.10014 -0.10021 1.33958 D32 -1.41296 -0.00622 0.00000 -0.05840 -0.05838 -1.47133 D33 -3.05242 -0.00620 0.00000 -0.07788 -0.07802 -3.13045 D34 0.37801 -0.00223 0.00000 -0.03614 -0.03618 0.34183 D35 -0.32851 -0.00329 0.00000 -0.04800 -0.04801 -0.37651 D36 3.10193 0.00068 0.00000 -0.00626 -0.00617 3.09576 D37 -1.44844 0.01013 0.00000 0.10121 0.10131 -1.34713 D38 3.09737 0.00335 0.00000 0.04703 0.04721 -3.13861 D39 0.29673 0.00527 0.00000 0.07949 0.07954 0.37627 D40 1.40450 0.00623 0.00000 0.05973 0.05976 1.46426 D41 -0.33288 -0.00055 0.00000 0.00556 0.00566 -0.32721 D42 -3.13352 0.00137 0.00000 0.03801 0.03799 -3.09552 Item Value Threshold Converged? Maximum Force 0.010192 0.000450 NO RMS Force 0.003832 0.000300 NO Maximum Displacement 0.176105 0.001800 NO RMS Displacement 0.061729 0.001200 NO Predicted change in Energy=-1.031880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391817 -0.616927 -1.380158 2 6 0 -0.725537 -1.013084 -2.521876 3 6 0 -0.924342 0.403219 -0.590347 4 6 0 0.758374 -0.799686 0.441030 5 6 0 0.526559 -1.988294 -0.204340 6 6 0 0.928154 -2.195239 -1.508290 7 1 0 -2.100374 -1.304388 -0.948780 8 1 0 -0.044733 -0.333259 -2.999431 9 1 0 -1.100652 -1.813821 -3.128642 10 1 0 -0.249463 1.131449 -1.000888 11 1 0 -1.455223 0.710327 0.289805 12 1 0 0.451115 -0.652435 1.458245 13 1 0 1.536432 -0.145212 0.093729 14 1 0 -0.232119 -2.639925 0.196317 15 1 0 0.738127 -3.128287 -2.001611 16 1 0 1.712715 -1.589586 -1.922250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379997 0.000000 3 C 1.372235 2.403381 0.000000 4 C 2.823729 3.320594 2.311331 0.000000 5 C 2.635026 2.808871 2.823729 1.372235 0.000000 6 C 2.808871 2.271462 3.320594 2.403381 1.379997 7 H 1.077378 2.109423 2.104149 3.218499 2.814728 8 H 2.125359 1.074111 2.668295 3.563608 3.298189 9 H 2.138815 1.072406 3.374802 4.150542 3.351089 10 H 2.122648 2.671905 1.074396 2.612307 3.312023 11 H 2.134104 3.377594 1.072762 2.683844 3.384404 12 H 3.384404 4.166047 2.683844 1.072762 2.134104 13 H 3.312023 3.565262 2.612307 1.074396 2.122648 14 H 2.814728 3.206033 3.218499 2.104149 1.077378 15 H 3.351089 2.624323 4.150542 3.374802 2.138815 16 H 3.298189 2.576234 3.563608 2.668295 2.125359 6 7 8 9 10 6 C 0.000000 7 H 3.206033 0.000000 8 H 2.576234 3.061686 0.000000 9 H 2.624323 2.451686 1.823108 0.000000 10 H 3.565262 3.059720 2.486254 3.731819 0.000000 11 H 4.166047 2.451405 3.727952 4.264132 1.815789 12 H 3.377594 3.567760 4.496511 4.979591 3.117754 13 H 2.671905 3.956876 3.478948 4.485770 2.453054 14 H 2.109423 2.566181 3.945710 3.534423 3.956876 15 H 1.072406 3.534423 3.069315 2.525693 4.485770 16 H 1.074111 3.945710 2.413980 3.069315 3.478948 11 12 13 14 15 11 H 0.000000 12 H 2.618491 0.000000 13 H 3.117754 1.815789 0.000000 14 H 3.567760 2.451405 3.059720 0.000000 15 H 4.979591 4.264132 3.731819 2.451686 0.000000 16 H 4.496511 3.727952 2.486254 3.061686 1.823108 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452446 -0.001900 1.317513 2 6 0 0.195721 1.202768 1.135731 3 6 0 0.195721 -1.200530 1.155666 4 6 0 0.195721 -1.200530 -1.155666 5 6 0 -0.452446 -0.001900 -1.317513 6 6 0 0.195721 1.202768 -1.135731 7 1 0 -1.529274 -0.002365 1.283090 8 1 0 1.266715 1.242855 1.206990 9 1 0 -0.323702 2.132336 1.262847 10 1 0 1.266923 -1.243322 1.226527 11 1 0 -0.314636 -2.131533 1.309246 12 1 0 -0.314636 -2.131533 -1.309246 13 1 0 1.266923 -1.243322 -1.226527 14 1 0 -1.529274 -0.002365 -1.283090 15 1 0 -0.323702 2.132336 -1.262847 16 1 0 1.266715 1.242855 -1.206990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5041844 3.6366784 2.3561865 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5846786902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968409 0.000000 0.000000 -0.249369 Ang= -28.88 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593744949 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003177527 0.012089898 -0.008747272 2 6 0.007859171 -0.010253182 0.009683022 3 6 0.001737841 -0.005857151 0.004161996 4 6 -0.007247021 0.000565753 -0.001345039 5 6 0.015035778 -0.000930035 0.002416093 6 6 -0.014533070 0.005754099 -0.004041711 7 1 -0.003464064 0.004098202 -0.003331545 8 1 -0.001397502 0.000074421 -0.001179108 9 1 -0.000813771 0.000936368 -0.000459969 10 1 -0.000025557 -0.000419839 -0.000050472 11 1 0.000497697 -0.001538192 0.000668840 12 1 -0.001630078 -0.000017134 -0.000635323 13 1 -0.000283820 -0.000235217 -0.000208768 14 1 0.005478206 -0.002294255 0.002149384 15 1 0.001057295 -0.000401178 0.000686851 16 1 0.000906424 -0.001572559 0.000233022 ------------------------------------------------------------------- Cartesian Forces: Max 0.015035778 RMS 0.004984622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007186038 RMS 0.002581157 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 --- -0.23317 0.00594 0.01520 0.01606 0.01977 Eigenvalues --- 0.02298 0.03832 0.04976 0.05386 0.05811 Eigenvalues --- 0.06168 0.06205 0.06545 0.06894 0.07124 Eigenvalues --- 0.07921 0.07995 0.08012 0.08057 0.08870 Eigenvalues --- 0.08951 0.09091 0.14341 0.15137 0.15171 Eigenvalues --- 0.15764 0.18388 0.31659 0.34424 0.34435 Eigenvalues --- 0.34435 0.34437 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34597 0.38504 0.39099 0.40583 Eigenvalues --- 0.41693 0.515471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R4 R2 R10 R1 1 0.58932 -0.55145 -0.16998 -0.16998 0.16807 R13 D33 D9 D34 D12 1 0.16807 -0.14542 0.14542 -0.14150 0.14150 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05428 0.16807 0.00242 -0.23317 2 R2 -0.05336 -0.16998 0.00000 0.00594 3 R3 0.00016 0.02194 -0.01631 0.01520 4 R4 -0.57745 -0.55145 0.00000 0.01606 5 R5 0.00320 -0.00475 0.00000 0.01977 6 R6 0.00431 -0.00506 0.00607 0.02298 7 R7 0.58115 0.58932 0.00000 0.03832 8 R8 -0.00278 -0.00215 0.00000 0.04976 9 R9 -0.00385 -0.00596 -0.00122 0.05386 10 R10 -0.05336 -0.16998 0.00000 0.05811 11 R11 -0.00385 -0.00596 0.00000 0.06168 12 R12 -0.00278 -0.00215 -0.00528 0.06205 13 R13 0.05428 0.16807 -0.00039 0.06545 14 R14 0.00016 0.02194 -0.00141 0.06894 15 R15 0.00431 -0.00506 0.00000 0.07124 16 R16 0.00320 -0.00475 0.00000 0.07921 17 A1 0.00036 -0.04688 0.00024 0.07995 18 A2 -0.00867 0.02922 0.00000 0.08012 19 A3 0.00883 0.01478 -0.00015 0.08057 20 A4 0.10799 0.10725 0.00000 0.08870 21 A5 -0.00946 -0.01978 0.00033 0.08951 22 A6 -0.02927 -0.02253 -0.00014 0.09091 23 A7 0.00285 0.01966 0.00000 0.14341 24 A8 0.04046 0.00417 0.00000 0.15137 25 A9 -0.01698 -0.00598 0.00122 0.15171 26 A10 -0.11134 -0.09745 -0.00550 0.15764 27 A11 0.00888 0.01803 0.00000 0.18388 28 A12 0.03062 0.02371 0.00495 0.31659 29 A13 0.00129 0.00428 -0.00031 0.34424 30 A14 -0.03857 -0.03022 0.00000 0.34435 31 A15 0.01717 0.00547 0.00000 0.34435 32 A16 -0.11134 -0.09745 -0.00014 0.34437 33 A17 -0.03857 -0.03022 0.00000 0.34441 34 A18 0.00129 0.00428 0.00000 0.34441 35 A19 0.03062 0.02371 -0.00021 0.34444 36 A20 0.00888 0.01803 -0.00037 0.34465 37 A21 0.01717 0.00547 0.00000 0.34597 38 A22 0.00036 -0.04688 0.00000 0.38504 39 A23 0.00883 0.01478 0.00482 0.39099 40 A24 -0.00867 0.02922 0.00000 0.40583 41 A25 0.10799 0.10725 0.00023 0.41693 42 A26 0.04046 0.00417 -0.01289 0.51547 43 A27 0.00285 0.01966 0.000001000.00000 44 A28 -0.02927 -0.02253 0.000001000.00000 45 A29 -0.00946 -0.01978 0.000001000.00000 46 A30 -0.01698 -0.00598 0.000001000.00000 47 D1 0.06270 0.05949 0.000001000.00000 48 D2 -0.00252 -0.02268 0.000001000.00000 49 D3 0.17265 0.12737 0.000001000.00000 50 D4 0.05933 0.06599 0.000001000.00000 51 D5 -0.00589 -0.01617 0.000001000.00000 52 D6 0.16928 0.13388 0.000001000.00000 53 D7 0.05654 0.05222 0.000001000.00000 54 D8 -0.00669 0.00267 0.000001000.00000 55 D9 0.16691 0.14542 0.000001000.00000 56 D10 0.05675 0.04830 0.000001000.00000 57 D11 -0.00648 -0.00125 0.000001000.00000 58 D12 0.16712 0.14150 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00363 0.00196 0.000001000.00000 61 D15 -0.00765 -0.00025 0.000001000.00000 62 D16 0.00765 0.00025 0.000001000.00000 63 D17 0.01129 0.00221 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00363 -0.00196 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.01129 -0.00221 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00502 0.00676 0.000001000.00000 70 D24 -0.00714 0.00475 0.000001000.00000 71 D25 0.00714 -0.00475 0.000001000.00000 72 D26 0.01216 0.00201 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00502 -0.00676 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01216 -0.00201 0.000001000.00000 77 D31 -0.05654 -0.05222 0.000001000.00000 78 D32 -0.05675 -0.04830 0.000001000.00000 79 D33 -0.16691 -0.14542 0.000001000.00000 80 D34 -0.16712 -0.14150 0.000001000.00000 81 D35 0.00669 -0.00267 0.000001000.00000 82 D36 0.00648 0.00125 0.000001000.00000 83 D37 -0.06270 -0.05949 0.000001000.00000 84 D38 -0.17265 -0.12737 0.000001000.00000 85 D39 0.00252 0.02268 0.000001000.00000 86 D40 -0.05933 -0.06599 0.000001000.00000 87 D41 -0.16928 -0.13388 0.000001000.00000 88 D42 0.00589 0.01617 0.000001000.00000 RFO step: Lambda0=2.501007873D-05 Lambda=-1.19255273D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.05811729 RMS(Int)= 0.00207078 Iteration 2 RMS(Cart)= 0.00296416 RMS(Int)= 0.00051408 Iteration 3 RMS(Cart)= 0.00000708 RMS(Int)= 0.00051406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051406 ClnCor: largest displacement from symmetrization is 2.12D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60782 -0.00157 0.00000 0.00195 0.00195 2.60977 R2 2.59315 -0.00224 0.00000 0.00362 0.00362 2.59677 R3 2.03595 -0.00167 0.00000 0.00010 0.00010 2.03605 R4 4.29244 -0.00222 0.00000 -0.16754 -0.16753 4.12491 R5 2.02978 -0.00031 0.00000 -0.00027 -0.00027 2.02950 R6 2.02655 -0.00015 0.00000 0.00059 0.00059 2.02714 R7 4.36778 0.00055 0.00000 -0.18980 -0.18981 4.17797 R8 2.03031 -0.00028 0.00000 -0.00115 -0.00115 2.02916 R9 2.02723 -0.00014 0.00000 -0.00019 -0.00019 2.02703 R10 2.59315 -0.00224 0.00000 0.00362 0.00362 2.59677 R11 2.02723 -0.00014 0.00000 -0.00019 -0.00019 2.02703 R12 2.03031 -0.00028 0.00000 -0.00115 -0.00115 2.02916 R13 2.60782 -0.00157 0.00000 0.00195 0.00195 2.60977 R14 2.03595 -0.00167 0.00000 0.00010 0.00010 2.03605 R15 2.02655 -0.00015 0.00000 0.00059 0.00059 2.02714 R16 2.02978 -0.00031 0.00000 -0.00027 -0.00027 2.02950 A1 2.12365 0.00257 0.00000 -0.00867 -0.00908 2.11458 A2 2.05513 -0.00167 0.00000 -0.00200 -0.00215 2.05297 A3 2.05778 -0.00154 0.00000 -0.00040 -0.00058 2.05719 A4 1.70291 0.00366 0.00000 0.05561 0.05504 1.75795 A5 2.08537 0.00000 0.00000 -0.00425 -0.00407 2.08130 A6 2.11014 -0.00088 0.00000 -0.00663 -0.00855 2.10159 A7 1.63719 -0.00398 0.00000 -0.03294 -0.03264 1.60455 A8 1.68961 0.00285 0.00000 0.03121 0.03126 1.72087 A9 2.02944 -0.00010 0.00000 -0.00949 -0.00952 2.01993 A10 1.68902 0.00316 0.00000 0.06008 0.05949 1.74850 A11 2.09203 -0.00013 0.00000 -0.00421 -0.00324 2.08879 A12 2.11351 -0.00065 0.00000 -0.00481 -0.00578 2.10773 A13 1.63680 -0.00489 0.00000 -0.05664 -0.05632 1.58048 A14 1.71445 0.00166 0.00000 0.01080 0.01080 1.72525 A15 2.01564 0.00072 0.00000 0.00237 0.00223 2.01787 A16 1.68902 0.00316 0.00000 0.06008 0.05949 1.74850 A17 1.71445 0.00166 0.00000 0.01080 0.01080 1.72525 A18 1.63680 -0.00489 0.00000 -0.05664 -0.05632 1.58048 A19 2.11351 -0.00065 0.00000 -0.00481 -0.00578 2.10773 A20 2.09203 -0.00013 0.00000 -0.00421 -0.00324 2.08879 A21 2.01564 0.00072 0.00000 0.00237 0.00223 2.01787 A22 2.12365 0.00257 0.00000 -0.00867 -0.00908 2.11458 A23 2.05778 -0.00154 0.00000 -0.00040 -0.00058 2.05719 A24 2.05513 -0.00167 0.00000 -0.00200 -0.00215 2.05297 A25 1.70291 0.00366 0.00000 0.05561 0.05504 1.75795 A26 1.68961 0.00285 0.00000 0.03121 0.03126 1.72087 A27 1.63719 -0.00398 0.00000 -0.03294 -0.03264 1.60455 A28 2.11014 -0.00088 0.00000 -0.00663 -0.00855 2.10159 A29 2.08537 0.00000 0.00000 -0.00425 -0.00407 2.08130 A30 2.02944 -0.00010 0.00000 -0.00949 -0.00952 2.01993 D1 1.34713 -0.00695 0.00000 -0.10700 -0.10706 1.24007 D2 -0.37627 -0.00446 0.00000 -0.10047 -0.10038 -0.47665 D3 3.13861 -0.00143 0.00000 -0.03569 -0.03602 3.10259 D4 -1.46426 -0.00445 0.00000 -0.06899 -0.06898 -1.53324 D5 3.09552 -0.00195 0.00000 -0.06245 -0.06230 3.03322 D6 0.32721 0.00108 0.00000 0.00232 0.00206 0.32928 D7 -1.33958 0.00719 0.00000 0.10446 0.10454 -1.23504 D8 0.37651 0.00332 0.00000 0.07318 0.07316 0.44968 D9 3.13045 0.00331 0.00000 0.05373 0.05392 -3.09882 D10 1.47133 0.00466 0.00000 0.06610 0.06608 1.53741 D11 -3.09576 0.00080 0.00000 0.03482 0.03471 -3.06105 D12 -0.34183 0.00079 0.00000 0.01537 0.01546 -0.32636 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.13842 0.00059 0.00000 0.01302 0.01439 2.15281 D15 -2.10183 0.00021 0.00000 0.00207 0.00283 -2.09900 D16 2.10183 -0.00021 0.00000 -0.00207 -0.00283 2.09900 D17 -2.04294 0.00038 0.00000 0.01095 0.01156 -2.03138 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.13842 -0.00059 0.00000 -0.01302 -0.01439 -2.15281 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.04294 -0.00038 0.00000 -0.01095 -0.01156 2.03138 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.14443 -0.00050 0.00000 -0.01250 -0.01343 -2.15786 D24 2.10644 -0.00053 0.00000 -0.00547 -0.00646 2.09998 D25 -2.10644 0.00053 0.00000 0.00547 0.00646 -2.09998 D26 2.03231 0.00003 0.00000 -0.00703 -0.00696 2.02535 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.14443 0.00050 0.00000 0.01250 0.01343 2.15786 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.03231 -0.00003 0.00000 0.00703 0.00696 -2.02535 D31 1.33958 -0.00719 0.00000 -0.10446 -0.10454 1.23504 D32 -1.47133 -0.00466 0.00000 -0.06610 -0.06608 -1.53741 D33 -3.13045 -0.00331 0.00000 -0.05373 -0.05392 3.09882 D34 0.34183 -0.00079 0.00000 -0.01537 -0.01546 0.32636 D35 -0.37651 -0.00332 0.00000 -0.07318 -0.07316 -0.44968 D36 3.09576 -0.00080 0.00000 -0.03482 -0.03471 3.06105 D37 -1.34713 0.00695 0.00000 0.10700 0.10706 -1.24007 D38 -3.13861 0.00143 0.00000 0.03569 0.03602 -3.10259 D39 0.37627 0.00446 0.00000 0.10047 0.10038 0.47665 D40 1.46426 0.00445 0.00000 0.06899 0.06898 1.53324 D41 -0.32721 -0.00108 0.00000 -0.00232 -0.00206 -0.32928 D42 -3.09552 0.00195 0.00000 0.06245 0.06230 -3.03322 Item Value Threshold Converged? Maximum Force 0.007186 0.000450 NO RMS Force 0.002581 0.000300 NO Maximum Displacement 0.187622 0.001800 NO RMS Displacement 0.057943 0.001200 NO Predicted change in Energy=-6.669867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405296 -0.592573 -1.398884 2 6 0 -0.697745 -1.038716 -2.497778 3 6 0 -0.891694 0.372741 -0.566615 4 6 0 0.717898 -0.777889 0.419942 5 6 0 0.557990 -1.996045 -0.195540 6 6 0 0.891403 -2.174732 -1.523751 7 1 0 -2.180194 -1.232347 -1.010190 8 1 0 0.010124 -0.382097 -2.968073 9 1 0 -1.094301 -1.818049 -3.119153 10 1 0 -0.172278 1.073863 -0.945933 11 1 0 -1.429296 0.686718 0.306885 12 1 0 0.420571 -0.635674 1.440712 13 1 0 1.452452 -0.087589 0.049902 14 1 0 -0.132834 -2.695919 0.244685 15 1 0 0.728377 -3.121005 -2.001991 16 1 0 1.652038 -1.555832 -1.961705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381029 0.000000 3 C 1.374151 2.399837 0.000000 4 C 2.801861 3.253485 2.210889 0.000000 5 C 2.696713 2.791711 2.801861 1.374151 0.000000 6 C 2.791711 2.182808 3.253485 2.399837 1.381029 7 H 1.077433 2.109044 2.105540 3.263549 2.957118 8 H 2.123692 1.073967 2.673959 3.483711 3.254524 9 H 2.134909 1.072718 3.369876 4.109890 3.362925 10 H 2.121911 2.673449 1.073785 2.467187 3.243565 11 H 2.132325 3.373192 1.072660 2.601595 3.376233 12 H 3.376233 4.113973 2.601595 1.072660 2.132325 13 H 3.243565 3.466794 2.467187 1.073785 2.121911 14 H 2.957118 3.253698 3.263549 2.105540 1.077433 15 H 3.362925 2.572072 4.109890 3.369876 2.134909 16 H 3.254524 2.465007 3.483711 2.673959 2.123692 6 7 8 9 10 6 C 0.000000 7 H 3.253698 0.000000 8 H 2.465007 3.058386 0.000000 9 H 2.572072 2.443345 1.817839 0.000000 10 H 3.466794 3.058506 2.498427 3.733117 0.000000 11 H 4.113973 2.445679 3.733583 4.257208 1.816460 12 H 3.373192 3.623109 4.435104 4.948254 2.995005 13 H 2.673449 3.953528 3.357858 4.418524 2.231681 14 H 2.109044 2.812195 3.961821 3.607005 3.953528 15 H 1.072718 3.607005 2.991792 2.503578 4.418524 16 H 1.073967 3.961821 2.255285 2.991792 3.357858 11 12 13 14 15 11 H 0.000000 12 H 2.540923 0.000000 13 H 2.995005 1.816460 0.000000 14 H 3.623109 2.445679 3.058506 0.000000 15 H 4.948254 4.257208 3.733117 2.443345 0.000000 16 H 4.435104 3.733583 2.498427 3.058386 1.817839 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439471 -0.001694 1.348357 2 6 0 0.189408 1.200690 1.091404 3 6 0 0.189408 -1.199106 1.105445 4 6 0 0.189408 -1.199106 -1.105445 5 6 0 -0.439471 -0.001694 -1.348357 6 6 0 0.189408 1.200690 -1.091404 7 1 0 -1.515354 -0.000484 1.406097 8 1 0 1.261613 1.250371 1.127642 9 1 0 -0.325499 2.127982 1.251789 10 1 0 1.262027 -1.248028 1.115841 11 1 0 -0.318856 -2.129179 1.270462 12 1 0 -0.318856 -2.129179 -1.270462 13 1 0 1.262027 -1.248028 -1.115841 14 1 0 -1.515354 -0.000484 -1.406097 15 1 0 -0.325499 2.127982 -1.251789 16 1 0 1.261613 1.250371 -1.127642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5333215 3.7481024 2.3987548 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9981404380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000063 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599994767 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001111873 0.007903018 -0.003862508 2 6 0.005829871 -0.008151784 0.005148232 3 6 -0.000158384 -0.004062824 0.002785769 4 6 -0.004879250 -0.000688074 -0.000107761 5 6 0.008565176 0.000985298 0.002068784 6 6 -0.009872394 0.003073112 -0.004476057 7 1 -0.001987720 0.003285014 -0.002307888 8 1 -0.002077894 0.000832999 -0.001558172 9 1 -0.000878298 0.000944941 -0.000914923 10 1 -0.002153472 0.001279597 -0.001023955 11 1 -0.000425968 0.000087692 -0.000083101 12 1 0.000146026 -0.000321202 0.000267488 13 1 0.001764282 -0.001521042 0.001377329 14 1 0.004108220 -0.001072720 0.001428458 15 1 0.001363264 -0.000657458 0.000458983 16 1 0.001768414 -0.001916566 0.000799321 ------------------------------------------------------------------- Cartesian Forces: Max 0.009872394 RMS 0.003337771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004423627 RMS 0.001572270 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 --- -0.23235 0.00590 0.01503 0.01632 0.01994 Eigenvalues --- 0.02361 0.03965 0.05142 0.05184 0.06012 Eigenvalues --- 0.06260 0.06384 0.06518 0.06755 0.06817 Eigenvalues --- 0.07977 0.08115 0.08169 0.08201 0.08647 Eigenvalues --- 0.09312 0.09473 0.14957 0.14975 0.15168 Eigenvalues --- 0.15897 0.18800 0.31476 0.34424 0.34435 Eigenvalues --- 0.34435 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34597 0.38468 0.39028 0.40585 Eigenvalues --- 0.41648 0.513211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R4 R2 R10 R1 1 0.57863 -0.56736 -0.16913 -0.16913 0.16742 R13 D33 D9 D34 D12 1 0.16742 -0.14679 0.14679 -0.14143 0.14143 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05393 0.16742 0.00424 -0.23235 2 R2 -0.05315 -0.16913 0.00000 0.00590 3 R3 0.00014 0.02215 0.00000 0.01503 4 R4 -0.57818 -0.56736 -0.00813 0.01632 5 R5 0.00318 -0.00475 0.00000 0.01994 6 R6 0.00428 -0.00508 0.00349 0.02361 7 R7 0.58326 0.57863 0.00000 0.03965 8 R8 -0.00280 -0.00219 0.00000 0.05142 9 R9 -0.00388 -0.00602 -0.00011 0.05184 10 R10 -0.05315 -0.16913 0.00000 0.06012 11 R11 -0.00388 -0.00602 0.00000 0.06260 12 R12 -0.00280 -0.00219 0.00033 0.06384 13 R13 0.05393 0.16742 0.00055 0.06518 14 R14 0.00014 0.02215 0.00000 0.06755 15 R15 0.00428 -0.00508 0.00069 0.06817 16 R16 0.00318 -0.00475 0.00000 0.07977 17 A1 0.00033 -0.04565 -0.00033 0.08115 18 A2 -0.00786 0.02833 0.00000 0.08169 19 A3 0.00811 0.01345 0.00038 0.08201 20 A4 0.10789 0.11054 0.00000 0.08647 21 A5 -0.01097 -0.02121 0.00114 0.09312 22 A6 -0.03627 -0.02850 0.00094 0.09473 23 A7 0.00265 0.01685 0.00000 0.14957 24 A8 0.04135 0.00706 0.00027 0.14975 25 A9 -0.01823 -0.00831 0.00000 0.15168 26 A10 -0.11137 -0.08940 -0.00286 0.15897 27 A11 0.00785 0.01750 0.00000 0.18800 28 A12 0.03537 0.02579 0.00432 0.31476 29 A13 0.00159 -0.00038 -0.00007 0.34424 30 A14 -0.03953 -0.03312 0.00000 0.34435 31 A15 0.01668 0.00604 0.00000 0.34435 32 A16 -0.11137 -0.08940 -0.00011 0.34438 33 A17 -0.03953 -0.03312 0.00000 0.34441 34 A18 0.00159 -0.00038 0.00000 0.34441 35 A19 0.03537 0.02579 -0.00035 0.34444 36 A20 0.00785 0.01750 0.00017 0.34466 37 A21 0.01668 0.00604 0.00000 0.34597 38 A22 0.00033 -0.04565 0.00000 0.38468 39 A23 0.00811 0.01345 0.00529 0.39028 40 A24 -0.00786 0.02833 0.00000 0.40585 41 A25 0.10789 0.11054 0.00243 0.41648 42 A26 0.04135 0.00706 -0.00755 0.51321 43 A27 0.00265 0.01685 0.000001000.00000 44 A28 -0.03627 -0.02850 0.000001000.00000 45 A29 -0.01097 -0.02121 0.000001000.00000 46 A30 -0.01823 -0.00831 0.000001000.00000 47 D1 0.06173 0.05141 0.000001000.00000 48 D2 -0.00246 -0.02828 0.000001000.00000 49 D3 0.17080 0.12338 0.000001000.00000 50 D4 0.05834 0.05974 0.000001000.00000 51 D5 -0.00584 -0.01995 0.000001000.00000 52 D6 0.16742 0.13171 0.000001000.00000 53 D7 0.05513 0.05542 0.000001000.00000 54 D8 -0.00724 0.00615 0.000001000.00000 55 D9 0.16567 0.14679 0.000001000.00000 56 D10 0.05527 0.05005 0.000001000.00000 57 D11 -0.00710 0.00079 0.000001000.00000 58 D12 0.16581 0.14143 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00792 0.00580 0.000001000.00000 61 D15 -0.00548 0.00126 0.000001000.00000 62 D16 0.00548 -0.00126 0.000001000.00000 63 D17 0.01340 0.00454 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00792 -0.00580 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.01340 -0.00454 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00922 0.01061 0.000001000.00000 70 D24 -0.00458 0.00742 0.000001000.00000 71 D25 0.00458 -0.00742 0.000001000.00000 72 D26 0.01380 0.00319 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00922 -0.01061 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01380 -0.00319 0.000001000.00000 77 D31 -0.05513 -0.05542 0.000001000.00000 78 D32 -0.05527 -0.05005 0.000001000.00000 79 D33 -0.16567 -0.14679 0.000001000.00000 80 D34 -0.16581 -0.14143 0.000001000.00000 81 D35 0.00724 -0.00615 0.000001000.00000 82 D36 0.00710 -0.00079 0.000001000.00000 83 D37 -0.06173 -0.05141 0.000001000.00000 84 D38 -0.17080 -0.12338 0.000001000.00000 85 D39 0.00246 0.02828 0.000001000.00000 86 D40 -0.05834 -0.05974 0.000001000.00000 87 D41 -0.16742 -0.13171 0.000001000.00000 88 D42 0.00584 0.01995 0.000001000.00000 RFO step: Lambda0=7.724444732D-05 Lambda=-4.03073246D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03911258 RMS(Int)= 0.00146717 Iteration 2 RMS(Cart)= 0.00196548 RMS(Int)= 0.00053969 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00053968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053968 ClnCor: largest displacement from symmetrization is 2.11D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00134 0.00000 0.00505 0.00506 2.61482 R2 2.59677 -0.00112 0.00000 0.01134 0.01133 2.60810 R3 2.03605 -0.00135 0.00000 -0.00012 -0.00012 2.03593 R4 4.12491 -0.00035 0.00000 -0.11637 -0.11634 4.00857 R5 2.02950 -0.00018 0.00000 -0.00014 -0.00014 2.02936 R6 2.02714 0.00017 0.00000 0.00181 0.00181 2.02895 R7 4.17797 0.00442 0.00000 -0.15447 -0.15450 4.02347 R8 2.02916 -0.00025 0.00000 -0.00135 -0.00135 2.02781 R9 2.02703 0.00017 0.00000 0.00123 0.00123 2.02827 R10 2.59677 -0.00112 0.00000 0.01134 0.01133 2.60810 R11 2.02703 0.00017 0.00000 0.00123 0.00123 2.02827 R12 2.02916 -0.00025 0.00000 -0.00135 -0.00135 2.02781 R13 2.60977 0.00134 0.00000 0.00505 0.00506 2.61482 R14 2.03605 -0.00135 0.00000 -0.00012 -0.00012 2.03593 R15 2.02714 0.00017 0.00000 0.00181 0.00181 2.02895 R16 2.02950 -0.00018 0.00000 -0.00014 -0.00014 2.02936 A1 2.11458 0.00227 0.00000 -0.00575 -0.00610 2.10848 A2 2.05297 -0.00118 0.00000 -0.00074 -0.00071 2.05226 A3 2.05719 -0.00137 0.00000 -0.00034 -0.00030 2.05690 A4 1.75795 0.00175 0.00000 0.04146 0.04087 1.79881 A5 2.08130 -0.00035 0.00000 -0.00925 -0.01003 2.07127 A6 2.10159 -0.00060 0.00000 -0.00825 -0.00994 2.09165 A7 1.60455 -0.00086 0.00000 0.00242 0.00277 1.60732 A8 1.72087 0.00190 0.00000 0.03182 0.03199 1.75286 A9 2.01993 -0.00026 0.00000 -0.01531 -0.01608 2.00384 A10 1.74850 0.00100 0.00000 0.04863 0.04798 1.79648 A11 2.08879 -0.00047 0.00000 -0.01314 -0.01383 2.07496 A12 2.10773 -0.00037 0.00000 -0.00724 -0.00907 2.09867 A13 1.58048 -0.00081 0.00000 -0.00390 -0.00339 1.57709 A14 1.72525 0.00178 0.00000 0.02867 0.02884 1.75409 A15 2.01787 0.00005 0.00000 -0.00941 -0.01008 2.00779 A16 1.74850 0.00100 0.00000 0.04863 0.04798 1.79648 A17 1.72525 0.00178 0.00000 0.02867 0.02884 1.75409 A18 1.58048 -0.00081 0.00000 -0.00390 -0.00339 1.57709 A19 2.10773 -0.00037 0.00000 -0.00724 -0.00907 2.09867 A20 2.08879 -0.00047 0.00000 -0.01314 -0.01383 2.07496 A21 2.01787 0.00005 0.00000 -0.00941 -0.01008 2.00779 A22 2.11458 0.00227 0.00000 -0.00575 -0.00610 2.10848 A23 2.05719 -0.00137 0.00000 -0.00034 -0.00030 2.05690 A24 2.05297 -0.00118 0.00000 -0.00074 -0.00071 2.05226 A25 1.75795 0.00175 0.00000 0.04146 0.04087 1.79881 A26 1.72087 0.00190 0.00000 0.03182 0.03199 1.75286 A27 1.60455 -0.00086 0.00000 0.00242 0.00277 1.60732 A28 2.10159 -0.00060 0.00000 -0.00825 -0.00994 2.09165 A29 2.08130 -0.00035 0.00000 -0.00925 -0.01003 2.07127 A30 2.01993 -0.00026 0.00000 -0.01531 -0.01608 2.00384 D1 1.24007 -0.00339 0.00000 -0.08704 -0.08717 1.15291 D2 -0.47665 -0.00331 0.00000 -0.11198 -0.11170 -0.58835 D3 3.10259 -0.00012 0.00000 -0.02359 -0.02407 3.07852 D4 -1.53324 -0.00224 0.00000 -0.06633 -0.06633 -1.59957 D5 3.03322 -0.00217 0.00000 -0.09127 -0.09087 2.94235 D6 0.32928 0.00102 0.00000 -0.00288 -0.00324 0.32604 D7 -1.23504 0.00377 0.00000 0.08311 0.08334 -1.15170 D8 0.44968 0.00330 0.00000 0.10418 0.10387 0.55355 D9 -3.09882 0.00106 0.00000 0.01790 0.01839 -3.08043 D10 1.53741 0.00267 0.00000 0.06226 0.06237 1.59978 D11 -3.06105 0.00219 0.00000 0.08334 0.08290 -2.97815 D12 -0.32636 -0.00004 0.00000 -0.00295 -0.00259 -0.32895 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.15281 0.00051 0.00000 0.01428 0.01497 2.16778 D15 -2.09900 0.00031 0.00000 0.00274 0.00298 -2.09601 D16 2.09900 -0.00031 0.00000 -0.00274 -0.00298 2.09601 D17 -2.03138 0.00021 0.00000 0.01154 0.01199 -2.01939 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.15281 -0.00051 0.00000 -0.01428 -0.01497 -2.16778 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.03138 -0.00021 0.00000 -0.01154 -0.01199 2.01939 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.15786 -0.00048 0.00000 -0.01638 -0.01722 -2.17507 D24 2.09998 -0.00054 0.00000 -0.00862 -0.00892 2.09105 D25 -2.09998 0.00054 0.00000 0.00862 0.00892 -2.09105 D26 2.02535 0.00006 0.00000 -0.00776 -0.00829 2.01706 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.15786 0.00048 0.00000 0.01638 0.01722 2.17507 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.02535 -0.00006 0.00000 0.00776 0.00829 -2.01706 D31 1.23504 -0.00377 0.00000 -0.08311 -0.08334 1.15170 D32 -1.53741 -0.00267 0.00000 -0.06226 -0.06237 -1.59978 D33 3.09882 -0.00106 0.00000 -0.01790 -0.01839 3.08043 D34 0.32636 0.00004 0.00000 0.00295 0.00259 0.32895 D35 -0.44968 -0.00330 0.00000 -0.10418 -0.10387 -0.55355 D36 3.06105 -0.00219 0.00000 -0.08334 -0.08290 2.97815 D37 -1.24007 0.00339 0.00000 0.08704 0.08717 -1.15291 D38 -3.10259 0.00012 0.00000 0.02359 0.02407 -3.07852 D39 0.47665 0.00331 0.00000 0.11198 0.11170 0.58835 D40 1.53324 0.00224 0.00000 0.06633 0.06633 1.59957 D41 -0.32928 -0.00102 0.00000 0.00288 0.00324 -0.32604 D42 -3.03322 0.00217 0.00000 0.09127 0.09087 -2.94235 Item Value Threshold Converged? Maximum Force 0.004424 0.000450 NO RMS Force 0.001572 0.000300 NO Maximum Displacement 0.175365 0.001800 NO RMS Displacement 0.038979 0.001200 NO Predicted change in Energy=-2.319875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413783 -0.570746 -1.415715 2 6 0 -0.679748 -1.059251 -2.482107 3 6 0 -0.867135 0.348484 -0.543362 4 6 0 0.682934 -0.759596 0.406712 5 6 0 0.585976 -2.000291 -0.190015 6 6 0 0.864580 -2.163227 -1.535552 7 1 0 -2.242971 -1.163906 -1.067391 8 1 0 0.026316 -0.408418 -2.962871 9 1 0 -1.099111 -1.816737 -3.117028 10 1 0 -0.146272 1.051010 -0.915236 11 1 0 -1.424049 0.679150 0.312504 12 1 0 0.410869 -0.632557 1.437169 13 1 0 1.413628 -0.064097 0.040864 14 1 0 -0.040035 -2.738693 0.282840 15 1 0 0.728279 -3.123062 -1.996978 16 1 0 1.627740 -1.553209 -1.981320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383704 0.000000 3 C 1.380148 2.403240 0.000000 4 C 2.784444 3.208110 2.129130 0.000000 5 C 2.746812 2.782319 2.784444 1.380148 0.000000 6 C 2.782319 2.121245 3.208110 2.403240 1.383704 7 H 1.077367 2.110933 2.110653 3.301116 3.077705 8 H 2.119889 1.073892 2.687970 3.450879 3.245922 9 H 2.132130 1.073674 3.371313 4.087784 3.382398 10 H 2.118291 2.681955 1.073069 2.390276 3.220647 11 H 2.132859 3.374296 1.073312 2.553084 3.387053 12 H 3.387053 4.090506 2.553084 1.073312 2.132859 13 H 3.220647 3.426067 2.390276 1.073069 2.118291 14 H 3.077705 3.297680 3.301116 2.110653 1.077367 15 H 3.382398 2.545036 4.087784 3.371313 2.132130 16 H 3.245922 2.412319 3.450879 2.687970 2.119889 6 7 8 9 10 6 C 0.000000 7 H 3.297680 0.000000 8 H 2.412319 3.051765 0.000000 9 H 2.545036 2.436312 1.809341 0.000000 10 H 3.426067 3.053711 2.520422 3.738952 0.000000 11 H 4.090506 2.443686 3.743587 4.254025 1.810618 12 H 3.374296 3.687550 4.422496 4.941967 2.945948 13 H 2.681955 3.975993 3.326502 4.399759 2.142634 14 H 2.110933 3.025889 3.996152 3.678416 3.975993 15 H 1.073674 3.678416 2.965636 2.510050 4.399759 16 H 1.073892 3.996152 2.199670 2.965636 3.326502 11 12 13 14 15 11 H 0.000000 12 H 2.520391 0.000000 13 H 2.945948 1.810618 0.000000 14 H 3.687550 2.443686 3.053711 0.000000 15 H 4.941967 4.254025 3.738952 2.436312 0.000000 16 H 4.422496 3.743587 2.520422 3.051765 1.809341 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425265 -0.001274 1.373406 2 6 0 0.182374 1.201879 1.060622 3 6 0 0.182374 -1.201358 1.064565 4 6 0 0.182374 -1.201358 -1.064565 5 6 0 -0.425265 -0.001274 -1.373406 6 6 0 0.182374 1.201879 -1.060622 7 1 0 -1.493556 0.000753 1.512945 8 1 0 1.253773 1.263605 1.099835 9 1 0 -0.329551 2.125414 1.255025 10 1 0 1.253996 -1.256656 1.071317 11 1 0 -0.321560 -2.128600 1.260195 12 1 0 -0.321560 -2.128600 -1.260195 13 1 0 1.253996 -1.256656 -1.071317 14 1 0 -1.493556 0.000753 -1.512945 15 1 0 -0.329551 2.125414 -1.255025 16 1 0 1.253773 1.263605 -1.099835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5472825 3.8170413 2.4162927 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6757763971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000070 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602310061 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547735 0.003380346 -0.000890185 2 6 0.000464838 -0.002657806 0.001262294 3 6 -0.002969447 -0.001382249 -0.000585687 4 6 -0.000488588 -0.003155712 0.000934890 5 6 0.003107074 0.001550781 0.000678494 6 6 -0.002862120 -0.000279502 -0.000776877 7 1 -0.000252149 0.001746250 -0.000843662 8 1 -0.000497385 0.000478337 -0.000740065 9 1 -0.000532270 0.000375127 -0.000323684 10 1 -0.001618869 0.001830465 -0.001088788 11 1 -0.000521668 0.000074908 -0.000087271 12 1 0.000144795 -0.000401518 0.000321220 13 1 0.002191742 -0.000893583 0.001246826 14 1 0.001886583 0.000217359 0.000467218 15 1 0.000526539 -0.000381772 0.000325285 16 1 0.000873191 -0.000501431 0.000099994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003380346 RMS 0.001373612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005819704 RMS 0.000992609 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 --- -0.23166 0.00588 0.01417 0.01658 0.02002 Eigenvalues --- 0.02377 0.04091 0.04943 0.05232 0.06215 Eigenvalues --- 0.06247 0.06398 0.06470 0.06571 0.06911 Eigenvalues --- 0.07881 0.08178 0.08232 0.08266 0.08662 Eigenvalues --- 0.09637 0.09847 0.14857 0.14858 0.15832 Eigenvalues --- 0.16037 0.19131 0.31250 0.34425 0.34435 Eigenvalues --- 0.34435 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34466 0.34597 0.38454 0.38873 0.40625 Eigenvalues --- 0.41572 0.510261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R7 R2 R10 R1 1 0.58114 -0.56898 0.16775 0.16775 -0.16726 R13 D33 D9 D34 D12 1 -0.16726 0.14588 -0.14588 0.13966 -0.13966 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05327 -0.16726 -0.00338 -0.23166 2 R2 -0.05311 0.16775 0.00000 0.00588 3 R3 0.00003 -0.02234 0.00000 0.01417 4 R4 -0.58144 0.58114 -0.00190 0.01658 5 R5 0.00303 0.00478 0.00000 0.02002 6 R6 0.00413 0.00499 -0.00063 0.02377 7 R7 0.58295 -0.56898 0.00000 0.04091 8 R8 -0.00295 0.00231 0.00072 0.04943 9 R9 -0.00404 0.00598 0.00000 0.05232 10 R10 -0.05311 0.16775 -0.00146 0.06215 11 R11 -0.00404 0.00598 0.00000 0.06247 12 R12 -0.00295 0.00231 0.00000 0.06398 13 R13 0.05327 -0.16726 -0.00115 0.06470 14 R14 0.00003 -0.02234 0.00000 0.06571 15 R15 0.00413 0.00499 0.00243 0.06911 16 R16 0.00303 0.00478 0.00000 0.07881 17 A1 0.00001 0.04452 -0.00052 0.08178 18 A2 -0.00712 -0.02783 0.00109 0.08232 19 A3 0.00725 -0.01218 0.00000 0.08266 20 A4 0.10928 -0.11339 0.00000 0.08662 21 A5 -0.01469 0.02521 0.00178 0.09637 22 A6 -0.04319 0.03496 0.00049 0.09847 23 A7 0.00126 -0.01649 0.00000 0.14857 24 A8 0.04216 -0.01052 -0.00008 0.14858 25 A9 -0.02096 0.01237 0.00000 0.15832 26 A10 -0.11012 0.08297 -0.00104 0.16037 27 A11 0.01169 -0.01963 0.00000 0.19131 28 A12 0.04251 -0.02962 0.00289 0.31250 29 A13 -0.00035 0.00179 0.00067 0.34425 30 A14 -0.04112 0.03372 0.00000 0.34435 31 A15 0.01930 -0.00821 0.00000 0.34435 32 A16 -0.11012 0.08297 0.00029 0.34438 33 A17 -0.04112 0.03372 0.00000 0.34441 34 A18 -0.00035 0.00179 0.00000 0.34441 35 A19 0.04251 -0.02962 0.00048 0.34445 36 A20 0.01169 -0.01963 0.00029 0.34466 37 A21 0.01930 -0.00821 0.00000 0.34597 38 A22 0.00001 0.04452 0.00000 0.38454 39 A23 0.00725 -0.01218 0.00315 0.38873 40 A24 -0.00712 -0.02783 0.00000 0.40625 41 A25 0.10928 -0.11339 0.00164 0.41572 42 A26 0.04216 -0.01052 -0.00580 0.51026 43 A27 0.00126 -0.01649 0.000001000.00000 44 A28 -0.04319 0.03496 0.000001000.00000 45 A29 -0.01469 0.02521 0.000001000.00000 46 A30 -0.02096 0.01237 0.000001000.00000 47 D1 0.05779 -0.04318 0.000001000.00000 48 D2 -0.00388 0.03553 0.000001000.00000 49 D3 0.16650 -0.11927 0.000001000.00000 50 D4 0.05583 -0.05270 0.000001000.00000 51 D5 -0.00583 0.02601 0.000001000.00000 52 D6 0.16454 -0.12880 0.000001000.00000 53 D7 0.05607 -0.05878 0.000001000.00000 54 D8 -0.00549 -0.01391 0.000001000.00000 55 D9 0.16566 -0.14588 0.000001000.00000 56 D10 0.05493 -0.05256 0.000001000.00000 57 D11 -0.00663 -0.00769 0.000001000.00000 58 D12 0.16452 -0.13966 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01138 -0.00912 0.000001000.00000 61 D15 -0.00438 -0.00145 0.000001000.00000 62 D16 0.00438 0.00145 0.000001000.00000 63 D17 0.01576 -0.00767 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01138 0.00912 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.01576 0.00767 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01243 -0.01312 0.000001000.00000 70 D24 -0.00328 -0.00833 0.000001000.00000 71 D25 0.00328 0.00833 0.000001000.00000 72 D26 0.01571 -0.00479 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01243 0.01312 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01571 0.00479 0.000001000.00000 77 D31 -0.05607 0.05878 0.000001000.00000 78 D32 -0.05493 0.05256 0.000001000.00000 79 D33 -0.16566 0.14588 0.000001000.00000 80 D34 -0.16452 0.13966 0.000001000.00000 81 D35 0.00549 0.01391 0.000001000.00000 82 D36 0.00663 0.00769 0.000001000.00000 83 D37 -0.05779 0.04318 0.000001000.00000 84 D38 -0.16650 0.11927 0.000001000.00000 85 D39 0.00388 -0.03553 0.000001000.00000 86 D40 -0.05583 0.05270 0.000001000.00000 87 D41 -0.16454 0.12880 0.000001000.00000 88 D42 0.00583 -0.02601 0.000001000.00000 RFO step: Lambda0=4.940325432D-05 Lambda=-5.62585116D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01072689 RMS(Int)= 0.00015950 Iteration 2 RMS(Cart)= 0.00013181 RMS(Int)= 0.00010706 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010706 ClnCor: largest displacement from symmetrization is 1.92D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61482 0.00054 0.00000 -0.00073 -0.00072 2.61410 R2 2.60810 -0.00149 0.00000 0.00441 0.00441 2.61251 R3 2.03593 -0.00104 0.00000 -0.00065 -0.00065 2.03528 R4 4.00857 0.00157 0.00000 -0.00004 -0.00002 4.00855 R5 2.02936 0.00029 0.00000 0.00136 0.00136 2.03072 R6 2.02895 0.00013 0.00000 0.00084 0.00084 2.02979 R7 4.02347 0.00582 0.00000 -0.02114 -0.02116 4.00232 R8 2.02781 0.00049 0.00000 0.00177 0.00177 2.02958 R9 2.02827 0.00022 0.00000 0.00106 0.00106 2.02933 R10 2.60810 -0.00149 0.00000 0.00441 0.00441 2.61251 R11 2.02827 0.00022 0.00000 0.00106 0.00106 2.02933 R12 2.02781 0.00049 0.00000 0.00177 0.00177 2.02958 R13 2.61482 0.00054 0.00000 -0.00073 -0.00072 2.61410 R14 2.03593 -0.00104 0.00000 -0.00065 -0.00065 2.03528 R15 2.02895 0.00013 0.00000 0.00084 0.00084 2.02979 R16 2.02936 0.00029 0.00000 0.00136 0.00136 2.03072 A1 2.10848 0.00186 0.00000 0.00106 0.00103 2.10951 A2 2.05226 -0.00079 0.00000 -0.00009 -0.00008 2.05219 A3 2.05690 -0.00112 0.00000 -0.00189 -0.00188 2.05501 A4 1.79881 0.00038 0.00000 0.00552 0.00550 1.80431 A5 2.07127 -0.00007 0.00000 -0.00108 -0.00115 2.07012 A6 2.09165 -0.00038 0.00000 -0.00397 -0.00402 2.08763 A7 1.60732 -0.00004 0.00000 0.00822 0.00822 1.61554 A8 1.75286 0.00071 0.00000 0.00503 0.00506 1.75792 A9 2.00384 -0.00008 0.00000 -0.00438 -0.00445 1.99939 A10 1.79648 -0.00027 0.00000 0.00923 0.00920 1.80568 A11 2.07496 -0.00035 0.00000 -0.00625 -0.00665 2.06832 A12 2.09867 -0.00031 0.00000 -0.00778 -0.00803 2.09064 A13 1.57709 0.00094 0.00000 0.02505 0.02508 1.60217 A14 1.75409 0.00102 0.00000 0.01091 0.01100 1.76509 A15 2.00779 -0.00012 0.00000 -0.00711 -0.00755 2.00024 A16 1.79648 -0.00027 0.00000 0.00923 0.00920 1.80568 A17 1.75409 0.00102 0.00000 0.01091 0.01100 1.76509 A18 1.57709 0.00094 0.00000 0.02505 0.02508 1.60217 A19 2.09867 -0.00031 0.00000 -0.00778 -0.00803 2.09064 A20 2.07496 -0.00035 0.00000 -0.00625 -0.00665 2.06832 A21 2.00779 -0.00012 0.00000 -0.00711 -0.00755 2.00024 A22 2.10848 0.00186 0.00000 0.00106 0.00103 2.10951 A23 2.05690 -0.00112 0.00000 -0.00189 -0.00188 2.05501 A24 2.05226 -0.00079 0.00000 -0.00009 -0.00008 2.05219 A25 1.79881 0.00038 0.00000 0.00552 0.00550 1.80431 A26 1.75286 0.00071 0.00000 0.00503 0.00506 1.75792 A27 1.60732 -0.00004 0.00000 0.00822 0.00822 1.61554 A28 2.09165 -0.00038 0.00000 -0.00397 -0.00402 2.08763 A29 2.07127 -0.00007 0.00000 -0.00108 -0.00115 2.07012 A30 2.00384 -0.00008 0.00000 -0.00438 -0.00445 1.99939 D1 1.15291 -0.00091 0.00000 -0.01649 -0.01651 1.13640 D2 -0.58835 -0.00107 0.00000 -0.02918 -0.02917 -0.61752 D3 3.07852 0.00007 0.00000 -0.00823 -0.00826 3.07026 D4 -1.59957 -0.00049 0.00000 -0.01346 -0.01346 -1.61303 D5 2.94235 -0.00066 0.00000 -0.02615 -0.02612 2.91623 D6 0.32604 0.00048 0.00000 -0.00520 -0.00522 0.32083 D7 -1.15170 0.00124 0.00000 0.01456 0.01459 -1.13711 D8 0.55355 0.00209 0.00000 0.04769 0.04759 0.60114 D9 -3.08043 0.00030 0.00000 -0.00198 -0.00186 -3.08230 D10 1.59978 0.00090 0.00000 0.01191 0.01193 1.61171 D11 -2.97815 0.00175 0.00000 0.04505 0.04493 -2.93323 D12 -0.32895 -0.00004 0.00000 -0.00463 -0.00452 -0.33348 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.16778 0.00002 0.00000 -0.00021 -0.00021 2.16756 D15 -2.09601 0.00002 0.00000 -0.00223 -0.00224 -2.09825 D16 2.09601 -0.00002 0.00000 0.00223 0.00224 2.09825 D17 -2.01939 0.00000 0.00000 0.00202 0.00202 -2.01737 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.16778 -0.00002 0.00000 0.00021 0.00021 -2.16756 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.01939 0.00000 0.00000 -0.00202 -0.00202 2.01737 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17507 0.00002 0.00000 0.00054 0.00062 -2.17445 D24 2.09105 -0.00015 0.00000 0.00153 0.00158 2.09264 D25 -2.09105 0.00015 0.00000 -0.00153 -0.00158 -2.09264 D26 2.01706 0.00017 0.00000 -0.00099 -0.00096 2.01610 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17507 -0.00002 0.00000 -0.00054 -0.00062 2.17445 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01706 -0.00017 0.00000 0.00099 0.00096 -2.01610 D31 1.15170 -0.00124 0.00000 -0.01456 -0.01459 1.13711 D32 -1.59978 -0.00090 0.00000 -0.01191 -0.01193 -1.61171 D33 3.08043 -0.00030 0.00000 0.00198 0.00186 3.08230 D34 0.32895 0.00004 0.00000 0.00463 0.00452 0.33348 D35 -0.55355 -0.00209 0.00000 -0.04769 -0.04759 -0.60114 D36 2.97815 -0.00175 0.00000 -0.04505 -0.04493 2.93323 D37 -1.15291 0.00091 0.00000 0.01649 0.01651 -1.13640 D38 -3.07852 -0.00007 0.00000 0.00823 0.00826 -3.07026 D39 0.58835 0.00107 0.00000 0.02918 0.02917 0.61752 D40 1.59957 0.00049 0.00000 0.01346 0.01346 1.61303 D41 -0.32604 -0.00048 0.00000 0.00520 0.00522 -0.32083 D42 -2.94235 0.00066 0.00000 0.02615 0.02612 -2.91623 Item Value Threshold Converged? Maximum Force 0.005820 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.039850 0.001800 NO RMS Displacement 0.010751 0.001200 NO Predicted change in Energy=-2.595737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415895 -0.564333 -1.421172 2 6 0 -0.680267 -1.060326 -2.482502 3 6 0 -0.863645 0.346015 -0.539391 4 6 0 0.678273 -0.756238 0.405687 5 6 0 0.594508 -2.001486 -0.188948 6 6 0 0.864053 -2.164296 -1.535952 7 1 0 -2.254468 -1.147654 -1.079829 8 1 0 0.019827 -0.408703 -2.972448 9 1 0 -1.106111 -1.815636 -3.116456 10 1 0 -0.162811 1.066268 -0.918284 11 1 0 -1.431285 0.678199 0.309516 12 1 0 0.412525 -0.639864 1.439631 13 1 0 1.428163 -0.071054 0.056861 14 1 0 -0.018948 -2.745735 0.290374 15 1 0 0.729161 -3.127596 -1.991574 16 1 0 1.634136 -1.562705 -1.983000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383322 0.000000 3 C 1.382479 2.405639 0.000000 4 C 2.785638 3.206202 2.117934 0.000000 5 C 2.761431 2.787691 2.785638 1.382479 0.000000 6 C 2.787691 2.121233 3.206202 2.405639 1.383322 7 H 1.077025 2.110267 2.111281 3.310730 3.104732 8 H 2.119429 1.074612 2.696273 3.459209 3.258080 9 H 2.129722 1.074121 3.372356 4.088012 3.390715 10 H 2.117067 2.690156 1.074008 2.404548 3.242927 11 H 2.130587 3.373701 1.073874 2.552860 3.396029 12 H 3.396029 4.093177 2.552860 1.073874 2.130587 13 H 3.242927 3.445650 2.404548 1.074008 2.117067 14 H 3.104732 3.311613 3.310730 2.111281 1.077025 15 H 3.390715 2.549726 4.088012 3.372356 2.129722 16 H 3.258080 2.420402 3.459209 2.696273 2.119429 6 7 8 9 10 6 C 0.000000 7 H 3.311613 0.000000 8 H 2.420402 3.049668 0.000000 9 H 2.549726 2.431619 1.807744 0.000000 10 H 3.445650 3.050013 2.535445 3.745283 0.000000 11 H 4.093177 2.437550 3.749449 4.249969 1.807517 12 H 3.373701 3.703833 4.435548 4.944352 2.966759 13 H 2.690156 4.001614 3.357698 4.419961 2.185316 14 H 2.110267 3.070647 4.013630 3.695064 4.001614 15 H 1.074121 3.695064 2.976180 2.520877 4.419961 16 H 1.074612 4.013630 2.217368 2.976180 3.357698 11 12 13 14 15 11 H 0.000000 12 H 2.532604 0.000000 13 H 2.966759 1.807517 0.000000 14 H 3.703833 2.437550 3.050013 0.000000 15 H 4.944352 4.249969 3.745283 2.431619 0.000000 16 H 4.435548 3.749449 2.535445 3.049668 1.807744 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421281 -0.000730 1.380716 2 6 0 0.180920 1.202794 1.060616 3 6 0 0.180920 -1.202845 1.058967 4 6 0 0.180920 -1.202845 -1.058967 5 6 0 -0.421281 -0.000730 -1.380716 6 6 0 0.180920 1.202794 -1.060616 7 1 0 -1.487151 0.000539 1.535323 8 1 0 1.252293 1.270933 1.108684 9 1 0 -0.334370 2.123816 1.260439 10 1 0 1.252630 -1.264461 1.092658 11 1 0 -0.326760 -2.126142 1.266302 12 1 0 -0.326760 -2.126142 -1.266302 13 1 0 1.252630 -1.264461 -1.092658 14 1 0 -1.487151 0.000539 -1.535323 15 1 0 -0.334370 2.123816 -1.260439 16 1 0 1.252293 1.270933 -1.108684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458420 3.8061051 2.4081524 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4564829676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000044 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602608605 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001421980 0.000879986 -0.001017936 2 6 -0.002028561 -0.000216892 -0.000171203 3 6 -0.002270929 0.000285654 -0.000406167 4 6 0.000616741 -0.001778621 0.001363754 5 6 0.001242834 0.001008050 -0.001127738 6 6 0.000068699 -0.001716136 0.001114258 7 1 0.000069484 0.000906845 -0.000384556 8 1 0.000526675 -0.000396337 0.000320259 9 1 -0.000179025 0.000152861 -0.000053854 10 1 -0.000052834 0.000495421 -0.000082640 11 1 -0.000098529 -0.000240515 0.000195300 12 1 -0.000303235 -0.000094179 0.000069831 13 1 0.000432291 0.000148625 0.000214704 14 1 0.000932881 0.000289638 0.000144641 15 1 0.000161578 -0.000090622 0.000154909 16 1 -0.000540050 0.000366221 -0.000333562 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270929 RMS 0.000799971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002242252 RMS 0.000545757 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23106 0.00587 0.01400 0.01426 0.02002 Eigenvalues --- 0.02398 0.04141 0.04853 0.05296 0.06146 Eigenvalues --- 0.06224 0.06452 0.06502 0.06627 0.07150 Eigenvalues --- 0.07875 0.08176 0.08252 0.08298 0.08633 Eigenvalues --- 0.09728 0.09945 0.14846 0.14848 0.15938 Eigenvalues --- 0.16068 0.19187 0.31045 0.34419 0.34435 Eigenvalues --- 0.34435 0.34437 0.34441 0.34441 0.34445 Eigenvalues --- 0.34467 0.34597 0.38464 0.38690 0.40650 Eigenvalues --- 0.41567 0.505951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R7 R1 R13 R2 1 0.58562 -0.56502 -0.16763 -0.16763 0.16736 R10 D33 D9 D34 D12 1 0.16736 0.14426 -0.14426 0.13801 -0.13801 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05298 -0.16763 -0.00040 -0.23106 2 R2 -0.05317 0.16736 0.00000 0.00587 3 R3 -0.00004 -0.02280 0.00000 0.01400 4 R4 -0.58354 0.58562 0.00082 0.01426 5 R5 0.00294 0.00467 0.00000 0.02002 6 R6 0.00403 0.00493 0.00013 0.02398 7 R7 0.58173 -0.56502 0.00000 0.04141 8 R8 -0.00304 0.00259 0.00077 0.04853 9 R9 -0.00414 0.00606 0.00000 0.05296 10 R10 -0.05317 0.16736 -0.00014 0.06146 11 R11 -0.00414 0.00606 0.00000 0.06224 12 R12 -0.00304 0.00259 0.00000 0.06452 13 R13 0.05298 -0.16763 -0.00033 0.06502 14 R14 -0.00004 -0.02280 0.00000 0.06627 15 R15 0.00403 0.00493 0.00037 0.07150 16 R16 0.00294 0.00467 0.00000 0.07875 17 A1 -0.00019 0.04599 0.00014 0.08176 18 A2 -0.00697 -0.02857 0.00000 0.08252 19 A3 0.00697 -0.01279 0.00060 0.08298 20 A4 0.11034 -0.11420 0.00000 0.08633 21 A5 -0.01590 0.02688 0.00006 0.09728 22 A6 -0.04441 0.03636 -0.00033 0.09945 23 A7 0.00011 -0.01825 -0.00004 0.14846 24 A8 0.04254 -0.01111 0.00000 0.14848 25 A9 -0.02177 0.01379 0.00000 0.15938 26 A10 -0.10918 0.08153 -0.00022 0.16068 27 A11 0.01500 -0.02112 0.00000 0.19187 28 A12 0.04495 -0.03084 0.00223 0.31045 29 A13 -0.00145 -0.00027 0.00047 0.34419 30 A14 -0.04225 0.03383 0.00000 0.34435 31 A15 0.02141 -0.00939 0.00000 0.34435 32 A16 -0.10918 0.08153 0.00017 0.34437 33 A17 -0.04225 0.03383 0.00000 0.34441 34 A18 -0.00145 -0.00027 0.00000 0.34441 35 A19 0.04495 -0.03084 0.00001 0.34445 36 A20 0.01500 -0.02112 -0.00014 0.34467 37 A21 0.02141 -0.00939 0.00000 0.34597 38 A22 -0.00019 0.04599 0.00000 0.38464 39 A23 0.00697 -0.01279 -0.00228 0.38690 40 A24 -0.00697 -0.02857 0.00000 0.40650 41 A25 0.11034 -0.11420 0.00000 0.41567 42 A26 0.04254 -0.01111 -0.00367 0.50595 43 A27 0.00011 -0.01825 0.000001000.00000 44 A28 -0.04441 0.03636 0.000001000.00000 45 A29 -0.01590 0.02688 0.000001000.00000 46 A30 -0.02177 0.01379 0.000001000.00000 47 D1 0.05540 -0.04164 0.000001000.00000 48 D2 -0.00535 0.03924 0.000001000.00000 49 D3 0.16442 -0.11810 0.000001000.00000 50 D4 0.05444 -0.05127 0.000001000.00000 51 D5 -0.00630 0.02961 0.000001000.00000 52 D6 0.16347 -0.12773 0.000001000.00000 53 D7 0.05759 -0.05907 0.000001000.00000 54 D8 -0.00366 -0.01826 0.000001000.00000 55 D9 0.16610 -0.14426 0.000001000.00000 56 D10 0.05552 -0.05282 0.000001000.00000 57 D11 -0.00573 -0.01201 0.000001000.00000 58 D12 0.16403 -0.13801 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01195 -0.00924 0.000001000.00000 61 D15 -0.00442 -0.00086 0.000001000.00000 62 D16 0.00442 0.00086 0.000001000.00000 63 D17 0.01637 -0.00838 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01195 0.00924 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.01637 0.00838 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01246 -0.01329 0.000001000.00000 70 D24 -0.00376 -0.00794 0.000001000.00000 71 D25 0.00376 0.00794 0.000001000.00000 72 D26 0.01622 -0.00535 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01246 0.01329 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01622 0.00535 0.000001000.00000 77 D31 -0.05759 0.05907 0.000001000.00000 78 D32 -0.05552 0.05282 0.000001000.00000 79 D33 -0.16610 0.14426 0.000001000.00000 80 D34 -0.16403 0.13801 0.000001000.00000 81 D35 0.00366 0.01826 0.000001000.00000 82 D36 0.00573 0.01201 0.000001000.00000 83 D37 -0.05540 0.04164 0.000001000.00000 84 D38 -0.16442 0.11810 0.000001000.00000 85 D39 0.00535 -0.03924 0.000001000.00000 86 D40 -0.05444 0.05127 0.000001000.00000 87 D41 -0.16347 0.12773 0.000001000.00000 88 D42 0.00630 -0.02961 0.000001000.00000 RFO step: Lambda0=6.836988007D-07 Lambda=-1.26764323D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00756309 RMS(Int)= 0.00003990 Iteration 2 RMS(Cart)= 0.00004508 RMS(Int)= 0.00001333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001333 ClnCor: largest displacement from symmetrization is 8.05D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61410 -0.00049 0.00000 -0.00059 -0.00059 2.61351 R2 2.61251 -0.00028 0.00000 0.00221 0.00221 2.61472 R3 2.03528 -0.00067 0.00000 -0.00066 -0.00066 2.03462 R4 4.00855 0.00135 0.00000 -0.00487 -0.00486 4.00369 R5 2.03072 -0.00004 0.00000 0.00006 0.00006 2.03078 R6 2.02979 0.00000 0.00000 0.00019 0.00019 2.02998 R7 4.00232 0.00224 0.00000 -0.01269 -0.01270 3.98962 R8 2.02958 0.00033 0.00000 0.00148 0.00148 2.03106 R9 2.02933 0.00013 0.00000 0.00070 0.00070 2.03002 R10 2.61251 -0.00028 0.00000 0.00221 0.00221 2.61472 R11 2.02933 0.00013 0.00000 0.00070 0.00070 2.03002 R12 2.02958 0.00033 0.00000 0.00148 0.00148 2.03106 R13 2.61410 -0.00049 0.00000 -0.00059 -0.00059 2.61351 R14 2.03528 -0.00067 0.00000 -0.00066 -0.00066 2.03462 R15 2.02979 0.00000 0.00000 0.00019 0.00019 2.02998 R16 2.03072 -0.00004 0.00000 0.00006 0.00006 2.03078 A1 2.10951 0.00167 0.00000 0.00505 0.00503 2.11454 A2 2.05219 -0.00074 0.00000 -0.00113 -0.00113 2.05106 A3 2.05501 -0.00092 0.00000 -0.00359 -0.00358 2.05143 A4 1.80431 0.00007 0.00000 0.00345 0.00341 1.80772 A5 2.07012 0.00022 0.00000 0.00112 0.00112 2.07124 A6 2.08763 -0.00014 0.00000 -0.00025 -0.00025 2.08737 A7 1.61554 -0.00088 0.00000 -0.00915 -0.00914 1.60640 A8 1.75792 0.00053 0.00000 0.00398 0.00399 1.76191 A9 1.99939 0.00006 0.00000 -0.00023 -0.00023 1.99917 A10 1.80568 -0.00013 0.00000 0.00473 0.00469 1.81038 A11 2.06832 0.00012 0.00000 0.00107 0.00104 2.06935 A12 2.09064 -0.00014 0.00000 -0.00427 -0.00428 2.08637 A13 1.60217 -0.00028 0.00000 0.00527 0.00526 1.60744 A14 1.76509 0.00045 0.00000 0.00115 0.00118 1.76627 A15 2.00024 0.00000 0.00000 -0.00248 -0.00250 1.99774 A16 1.80568 -0.00013 0.00000 0.00473 0.00469 1.81038 A17 1.76509 0.00045 0.00000 0.00115 0.00118 1.76627 A18 1.60217 -0.00028 0.00000 0.00527 0.00526 1.60744 A19 2.09064 -0.00014 0.00000 -0.00427 -0.00428 2.08637 A20 2.06832 0.00012 0.00000 0.00107 0.00104 2.06935 A21 2.00024 0.00000 0.00000 -0.00248 -0.00250 1.99774 A22 2.10951 0.00167 0.00000 0.00505 0.00503 2.11454 A23 2.05501 -0.00092 0.00000 -0.00359 -0.00358 2.05143 A24 2.05219 -0.00074 0.00000 -0.00113 -0.00113 2.05106 A25 1.80431 0.00007 0.00000 0.00345 0.00341 1.80772 A26 1.75792 0.00053 0.00000 0.00398 0.00399 1.76191 A27 1.61554 -0.00088 0.00000 -0.00915 -0.00914 1.60640 A28 2.08763 -0.00014 0.00000 -0.00025 -0.00025 2.08737 A29 2.07012 0.00022 0.00000 0.00112 0.00112 2.07124 A30 1.99939 0.00006 0.00000 -0.00023 -0.00023 1.99917 D1 1.13640 -0.00079 0.00000 -0.01145 -0.01145 1.12495 D2 -0.61752 0.00014 0.00000 -0.00301 -0.00300 -0.62053 D3 3.07026 -0.00015 0.00000 -0.00421 -0.00422 3.06604 D4 -1.61303 -0.00058 0.00000 -0.01150 -0.01150 -1.62453 D5 2.91623 0.00035 0.00000 -0.00306 -0.00305 2.91318 D6 0.32083 0.00006 0.00000 -0.00426 -0.00426 0.31656 D7 -1.13711 0.00089 0.00000 0.01079 0.01081 -1.12630 D8 0.60114 0.00053 0.00000 0.02020 0.02020 0.62134 D9 -3.08230 0.00048 0.00000 0.00806 0.00808 -3.07421 D10 1.61171 0.00072 0.00000 0.01138 0.01139 1.62310 D11 -2.93323 0.00036 0.00000 0.02079 0.02078 -2.91244 D12 -0.33348 0.00031 0.00000 0.00865 0.00866 -0.32481 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.16756 0.00009 0.00000 0.00273 0.00274 2.17031 D15 -2.09825 0.00002 0.00000 0.00094 0.00094 -2.09731 D16 2.09825 -0.00002 0.00000 -0.00094 -0.00094 2.09731 D17 -2.01737 0.00007 0.00000 0.00180 0.00180 -2.01557 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.16756 -0.00009 0.00000 -0.00273 -0.00274 -2.17031 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.01737 -0.00007 0.00000 -0.00180 -0.00180 2.01557 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17445 0.00002 0.00000 0.00232 0.00232 -2.17213 D24 2.09264 0.00002 0.00000 0.00349 0.00349 2.09613 D25 -2.09264 -0.00002 0.00000 -0.00349 -0.00349 -2.09613 D26 2.01610 -0.00001 0.00000 -0.00117 -0.00118 2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17445 -0.00002 0.00000 -0.00232 -0.00232 2.17213 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01610 0.00001 0.00000 0.00117 0.00118 -2.01492 D31 1.13711 -0.00089 0.00000 -0.01079 -0.01081 1.12630 D32 -1.61171 -0.00072 0.00000 -0.01138 -0.01139 -1.62310 D33 3.08230 -0.00048 0.00000 -0.00806 -0.00808 3.07421 D34 0.33348 -0.00031 0.00000 -0.00865 -0.00866 0.32481 D35 -0.60114 -0.00053 0.00000 -0.02020 -0.02020 -0.62134 D36 2.93323 -0.00036 0.00000 -0.02079 -0.02078 2.91244 D37 -1.13640 0.00079 0.00000 0.01145 0.01145 -1.12495 D38 -3.07026 0.00015 0.00000 0.00421 0.00422 -3.06604 D39 0.61752 -0.00014 0.00000 0.00301 0.00300 0.62053 D40 1.61303 0.00058 0.00000 0.01150 0.01150 1.62453 D41 -0.32083 -0.00006 0.00000 0.00426 0.00426 -0.31656 D42 -2.91623 -0.00035 0.00000 0.00306 0.00305 -2.91318 Item Value Threshold Converged? Maximum Force 0.002242 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.030434 0.001800 NO RMS Displacement 0.007569 0.001200 NO Predicted change in Energy=-6.343209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414535 -0.559645 -1.425150 2 6 0 -0.680396 -1.063673 -2.483313 3 6 0 -0.861170 0.345317 -0.536714 4 6 0 0.675856 -0.753439 0.405366 5 6 0 0.600563 -2.000155 -0.190048 6 6 0 0.862051 -2.166304 -1.537911 7 1 0 -2.260534 -1.134141 -1.088296 8 1 0 0.027286 -0.419959 -2.972877 9 1 0 -1.110960 -1.816947 -3.116673 10 1 0 -0.165044 1.073389 -0.911535 11 1 0 -1.433619 0.672574 0.311345 12 1 0 0.407214 -0.643361 1.439635 13 1 0 1.429309 -0.066348 0.065681 14 1 0 -0.002843 -2.748070 0.295497 15 1 0 0.728601 -3.131972 -1.989163 16 1 0 1.625437 -1.562410 -1.993333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383009 0.000000 3 C 1.383650 2.409810 0.000000 4 C 2.785333 3.206264 2.111215 0.000000 5 C 2.767881 2.788712 2.785333 1.383650 0.000000 6 C 2.788712 2.118661 3.206264 2.409810 1.383009 7 H 1.076675 2.108999 2.109800 3.316375 3.121330 8 H 2.119864 1.074642 2.703682 3.456064 3.251123 9 H 2.129370 1.074222 3.375496 4.090052 3.395292 10 H 2.119393 2.702426 1.074789 2.403880 3.248595 11 H 2.129353 3.375206 1.074243 2.547987 3.395993 12 H 3.395993 4.092564 2.547987 1.074243 2.129353 13 H 3.248595 3.455848 2.403880 1.074789 2.119393 14 H 3.121330 3.319345 3.316375 2.109800 1.076675 15 H 3.395292 2.550944 4.090052 3.375496 2.129370 16 H 3.251123 2.409499 3.456064 2.703682 2.119864 6 7 8 9 10 6 C 0.000000 7 H 3.319345 0.000000 8 H 2.409499 3.048906 0.000000 9 H 2.550944 2.429415 1.807722 0.000000 10 H 3.455848 3.048854 2.552686 3.756518 0.000000 11 H 4.092564 2.430432 3.756859 4.248898 1.807033 12 H 3.375206 3.707854 4.434469 4.943895 2.966936 13 H 2.702426 4.010833 3.365048 4.432262 2.189957 14 H 2.108999 3.101100 4.012889 3.706456 4.010833 15 H 1.074222 3.706456 2.968932 2.526768 4.432262 16 H 1.074642 4.012889 2.195174 2.968932 3.365048 11 12 13 14 15 11 H 0.000000 12 H 2.528515 0.000000 13 H 2.966936 1.807033 0.000000 14 H 3.707854 2.430432 3.048854 0.000000 15 H 4.943895 4.248898 3.756518 2.429415 0.000000 16 H 4.434469 3.756859 2.552686 3.048906 1.807722 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.373462 -0.184876 1.383940 2 6 0 -0.373462 1.159498 1.059330 3 6 0 0.694884 -1.000549 1.055607 4 6 0 0.694884 -1.000549 -1.055607 5 6 0 -0.373462 -0.184876 -1.383940 6 6 0 -0.373462 1.159498 -1.059330 7 1 0 -1.326956 -0.656384 1.550550 8 1 0 0.555047 1.699187 1.097587 9 1 0 -1.244204 1.754580 1.263384 10 1 0 1.686912 -0.588843 1.094978 11 1 0 0.641435 -2.052978 1.264258 12 1 0 0.641435 -2.052978 -1.264258 13 1 0 1.686912 -0.588843 -1.094978 14 1 0 -1.326956 -0.656384 -1.550550 15 1 0 -1.244204 1.754580 -1.263384 16 1 0 0.555047 1.699187 -1.097587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5393010 3.8096049 2.4040451 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3963120010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973805 0.000000 0.000000 -0.227386 Ang= -26.29 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602689211 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001239330 -0.000071930 -0.001229335 2 6 -0.002743861 0.001300576 -0.000275771 3 6 -0.001214493 0.000735610 -0.000309432 4 6 0.000831418 -0.000726927 0.000944555 5 6 0.000669804 0.000335200 -0.001578411 6 6 0.001329515 -0.001611311 0.002220897 7 1 0.000051850 0.000352599 -0.000212947 8 1 0.000199112 -0.000253877 0.000271141 9 1 -0.000122707 0.000139947 0.000057636 10 1 -0.000069705 -0.000150047 0.000081148 11 1 -0.000049343 -0.000115743 -0.000043350 12 1 -0.000056579 -0.000110570 -0.000047785 13 1 -0.000162242 -0.000083896 0.000024430 14 1 0.000402439 0.000101977 0.000001938 15 1 0.000075972 -0.000002080 0.000179410 16 1 -0.000380511 0.000160472 -0.000084124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743861 RMS 0.000787934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002321973 RMS 0.000414464 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23378 0.00587 0.01392 0.01643 0.02000 Eigenvalues --- 0.02660 0.04135 0.04514 0.05295 0.06097 Eigenvalues --- 0.06222 0.06449 0.06595 0.06646 0.07206 Eigenvalues --- 0.07866 0.08197 0.08272 0.08323 0.08653 Eigenvalues --- 0.09777 0.09971 0.14862 0.14863 0.15994 Eigenvalues --- 0.16128 0.19254 0.30499 0.34422 0.34435 Eigenvalues --- 0.34435 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34469 0.34597 0.38307 0.38468 0.40675 Eigenvalues --- 0.41624 0.495271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R7 R1 R13 R2 1 0.58174 -0.57395 -0.17014 -0.17014 0.16889 R10 D33 D9 D41 D6 1 0.16889 0.13433 -0.13433 0.13056 -0.13056 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05287 -0.17014 0.00115 -0.23378 2 R2 -0.05310 0.16889 0.00000 0.00587 3 R3 -0.00005 -0.02307 0.00000 0.01392 4 R4 -0.58417 0.58174 0.00055 0.01643 5 R5 0.00293 0.00428 0.00000 0.02000 6 R6 0.00402 0.00483 0.00008 0.02660 7 R7 0.58189 -0.57395 0.00000 0.04135 8 R8 -0.00305 0.00303 0.00063 0.04514 9 R9 -0.00415 0.00642 0.00000 0.05295 10 R10 -0.05310 0.16889 -0.00021 0.06097 11 R11 -0.00415 0.00642 0.00000 0.06222 12 R12 -0.00305 0.00303 0.00000 0.06449 13 R13 0.05287 -0.17014 0.00022 0.06595 14 R14 -0.00005 -0.02307 0.00000 0.06646 15 R15 0.00402 0.00483 -0.00006 0.07206 16 R16 0.00293 0.00428 0.00000 0.07866 17 A1 -0.00016 0.04968 -0.00007 0.08197 18 A2 -0.00680 -0.02942 0.00000 0.08272 19 A3 0.00672 -0.01558 -0.00024 0.08323 20 A4 0.11053 -0.10899 0.00000 0.08653 21 A5 -0.01541 0.02702 0.00052 0.09777 22 A6 -0.04491 0.03532 -0.00008 0.09971 23 A7 -0.00040 -0.02595 0.00006 0.14862 24 A8 0.04274 -0.00572 0.00000 0.14863 25 A9 -0.02153 0.01274 0.00000 0.15994 26 A10 -0.10914 0.08699 -0.00090 0.16128 27 A11 0.01589 -0.02138 0.00000 0.19254 28 A12 0.04551 -0.03566 0.00144 0.30499 29 A13 -0.00105 0.00494 -0.00012 0.34422 30 A14 -0.04294 0.03623 0.00000 0.34435 31 A15 0.02186 -0.01250 0.00000 0.34435 32 A16 -0.10914 0.08699 -0.00007 0.34439 33 A17 -0.04294 0.03623 0.00000 0.34441 34 A18 -0.00105 0.00494 0.00000 0.34441 35 A19 0.04551 -0.03566 -0.00018 0.34448 36 A20 0.01589 -0.02138 -0.00021 0.34469 37 A21 0.02186 -0.01250 0.00000 0.34597 38 A22 -0.00016 0.04968 -0.00107 0.38307 39 A23 0.00672 -0.01558 0.00000 0.38468 40 A24 -0.00680 -0.02942 0.00000 0.40675 41 A25 0.11053 -0.10899 -0.00093 0.41624 42 A26 0.04274 -0.00572 -0.00277 0.49527 43 A27 -0.00040 -0.02595 0.000001000.00000 44 A28 -0.04491 0.03532 0.000001000.00000 45 A29 -0.01541 0.02702 0.000001000.00000 46 A30 -0.02153 0.01274 0.000001000.00000 47 D1 0.05453 -0.05464 0.000001000.00000 48 D2 -0.00582 0.03218 0.000001000.00000 49 D3 0.16395 -0.12145 0.000001000.00000 50 D4 0.05374 -0.06374 0.000001000.00000 51 D5 -0.00661 0.02308 0.000001000.00000 52 D6 0.16316 -0.13056 0.000001000.00000 53 D7 0.05729 -0.04504 0.000001000.00000 54 D8 -0.00359 0.00537 0.000001000.00000 55 D9 0.16581 -0.13433 0.000001000.00000 56 D10 0.05516 -0.03891 0.000001000.00000 57 D11 -0.00572 0.01149 0.000001000.00000 58 D12 0.16368 -0.12820 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01273 -0.00698 0.000001000.00000 61 D15 -0.00385 -0.00065 0.000001000.00000 62 D16 0.00385 0.00065 0.000001000.00000 63 D17 0.01658 -0.00633 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01273 0.00698 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.01658 0.00633 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01266 -0.01164 0.000001000.00000 70 D24 -0.00378 -0.00485 0.000001000.00000 71 D25 0.00378 0.00485 0.000001000.00000 72 D26 0.01644 -0.00679 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01266 0.01164 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01644 0.00679 0.000001000.00000 77 D31 -0.05729 0.04504 0.000001000.00000 78 D32 -0.05516 0.03891 0.000001000.00000 79 D33 -0.16581 0.13433 0.000001000.00000 80 D34 -0.16368 0.12820 0.000001000.00000 81 D35 0.00359 -0.00537 0.000001000.00000 82 D36 0.00572 -0.01149 0.000001000.00000 83 D37 -0.05453 0.05464 0.000001000.00000 84 D38 -0.16395 0.12145 0.000001000.00000 85 D39 0.00582 -0.03218 0.000001000.00000 86 D40 -0.05374 0.06374 0.000001000.00000 87 D41 -0.16316 0.13056 0.000001000.00000 88 D42 0.00661 -0.02308 0.000001000.00000 RFO step: Lambda0=5.622963395D-06 Lambda=-6.51993797D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00454141 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 ClnCor: largest displacement from symmetrization is 9.60D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61351 -0.00134 0.00000 -0.00185 -0.00185 2.61166 R2 2.61472 -0.00007 0.00000 -0.00005 -0.00005 2.61467 R3 2.03462 -0.00030 0.00000 0.00084 0.00084 2.03547 R4 4.00369 0.00232 0.00000 0.00831 0.00831 4.01200 R5 2.03078 -0.00014 0.00000 -0.00058 -0.00058 2.03020 R6 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R7 3.98962 0.00140 0.00000 0.00952 0.00952 3.99914 R8 2.03106 -0.00018 0.00000 -0.00049 -0.00049 2.03056 R9 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02986 R10 2.61472 -0.00007 0.00000 -0.00005 -0.00005 2.61467 R11 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02986 R12 2.03106 -0.00018 0.00000 -0.00049 -0.00049 2.03056 R13 2.61351 -0.00134 0.00000 -0.00185 -0.00185 2.61166 R14 2.03462 -0.00030 0.00000 0.00084 0.00084 2.03547 R15 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R16 2.03078 -0.00014 0.00000 -0.00058 -0.00058 2.03020 A1 2.11454 0.00072 0.00000 -0.00003 -0.00003 2.11451 A2 2.05106 -0.00035 0.00000 0.00143 0.00143 2.05250 A3 2.05143 -0.00036 0.00000 0.00008 0.00007 2.05150 A4 1.80772 -0.00003 0.00000 0.00143 0.00143 1.80915 A5 2.07124 0.00011 0.00000 0.00023 0.00023 2.07148 A6 2.08737 -0.00010 0.00000 -0.00036 -0.00037 2.08701 A7 1.60640 -0.00046 0.00000 -0.00421 -0.00421 1.60220 A8 1.76191 0.00035 0.00000 0.00281 0.00281 1.76472 A9 1.99917 0.00007 0.00000 0.00000 0.00000 1.99916 A10 1.81038 0.00003 0.00000 0.00103 0.00103 1.81140 A11 2.06935 0.00004 0.00000 0.00230 0.00229 2.07164 A12 2.08637 -0.00009 0.00000 -0.00235 -0.00235 2.08402 A13 1.60744 -0.00027 0.00000 0.00346 0.00345 1.61089 A14 1.76627 0.00022 0.00000 -0.00385 -0.00386 1.76241 A15 1.99774 0.00006 0.00000 -0.00010 -0.00009 1.99765 A16 1.81038 0.00003 0.00000 0.00103 0.00103 1.81140 A17 1.76627 0.00022 0.00000 -0.00385 -0.00386 1.76241 A18 1.60744 -0.00027 0.00000 0.00346 0.00345 1.61089 A19 2.08637 -0.00009 0.00000 -0.00235 -0.00235 2.08402 A20 2.06935 0.00004 0.00000 0.00230 0.00229 2.07164 A21 1.99774 0.00006 0.00000 -0.00010 -0.00009 1.99765 A22 2.11454 0.00072 0.00000 -0.00003 -0.00003 2.11451 A23 2.05143 -0.00036 0.00000 0.00008 0.00007 2.05150 A24 2.05106 -0.00035 0.00000 0.00143 0.00143 2.05250 A25 1.80772 -0.00003 0.00000 0.00143 0.00143 1.80915 A26 1.76191 0.00035 0.00000 0.00281 0.00281 1.76472 A27 1.60640 -0.00046 0.00000 -0.00421 -0.00421 1.60220 A28 2.08737 -0.00010 0.00000 -0.00036 -0.00037 2.08701 A29 2.07124 0.00011 0.00000 0.00023 0.00023 2.07148 A30 1.99917 0.00007 0.00000 0.00000 0.00000 1.99916 D1 1.12495 -0.00042 0.00000 -0.00244 -0.00244 1.12251 D2 -0.62053 0.00010 0.00000 0.00163 0.00163 -0.61890 D3 3.06604 -0.00006 0.00000 0.00189 0.00189 3.06794 D4 -1.62453 -0.00036 0.00000 -0.00667 -0.00667 -1.63120 D5 2.91318 0.00017 0.00000 -0.00260 -0.00260 2.91058 D6 0.31656 0.00000 0.00000 -0.00233 -0.00234 0.31423 D7 -1.12630 0.00039 0.00000 0.00265 0.00265 -1.12365 D8 0.62134 0.00011 0.00000 0.00817 0.00817 0.62951 D9 -3.07421 0.00014 0.00000 0.00787 0.00787 -3.06634 D10 1.62310 0.00033 0.00000 0.00717 0.00717 1.63027 D11 -2.91244 0.00005 0.00000 0.01269 0.01269 -2.89975 D12 -0.32481 0.00008 0.00000 0.01239 0.01239 -0.31242 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.17031 0.00002 0.00000 0.00137 0.00137 2.17168 D15 -2.09731 0.00003 0.00000 0.00076 0.00076 -2.09655 D16 2.09731 -0.00003 0.00000 -0.00076 -0.00076 2.09655 D17 -2.01557 -0.00001 0.00000 0.00061 0.00061 -2.01496 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.17031 -0.00002 0.00000 -0.00137 -0.00137 -2.17168 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.01557 0.00001 0.00000 -0.00061 -0.00061 2.01496 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17213 -0.00001 0.00000 0.00384 0.00384 -2.16829 D24 2.09613 -0.00003 0.00000 0.00364 0.00364 2.09977 D25 -2.09613 0.00003 0.00000 -0.00364 -0.00364 -2.09977 D26 2.01492 0.00002 0.00000 0.00020 0.00020 2.01512 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17213 0.00001 0.00000 -0.00384 -0.00384 2.16829 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01492 -0.00002 0.00000 -0.00020 -0.00020 -2.01512 D31 1.12630 -0.00039 0.00000 -0.00265 -0.00265 1.12365 D32 -1.62310 -0.00033 0.00000 -0.00717 -0.00717 -1.63027 D33 3.07421 -0.00014 0.00000 -0.00787 -0.00787 3.06634 D34 0.32481 -0.00008 0.00000 -0.01239 -0.01239 0.31242 D35 -0.62134 -0.00011 0.00000 -0.00817 -0.00817 -0.62951 D36 2.91244 -0.00005 0.00000 -0.01269 -0.01269 2.89975 D37 -1.12495 0.00042 0.00000 0.00244 0.00244 -1.12251 D38 -3.06604 0.00006 0.00000 -0.00189 -0.00189 -3.06794 D39 0.62053 -0.00010 0.00000 -0.00163 -0.00163 0.61890 D40 1.62453 0.00036 0.00000 0.00667 0.00667 1.63120 D41 -0.31656 0.00000 0.00000 0.00233 0.00234 -0.31423 D42 -2.91318 -0.00017 0.00000 0.00260 0.00260 -2.91058 Item Value Threshold Converged? Maximum Force 0.002322 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.017649 0.001800 NO RMS Displacement 0.004541 0.001200 NO Predicted change in Energy=-2.983340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416473 -0.557132 -1.427786 2 6 0 -0.682685 -1.063189 -2.483943 3 6 0 -0.862026 0.346901 -0.539116 4 6 0 0.678669 -0.754478 0.405212 5 6 0 0.604297 -2.001696 -0.189209 6 6 0 0.862965 -2.168110 -1.536578 7 1 0 -2.267360 -1.126522 -1.093152 8 1 0 0.028207 -0.422331 -2.971928 9 1 0 -1.115166 -1.814308 -3.118211 10 1 0 -0.169316 1.078641 -0.912369 11 1 0 -1.433928 0.668990 0.311173 12 1 0 0.404629 -0.645318 1.438068 13 1 0 1.434087 -0.067565 0.070395 14 1 0 0.006497 -2.752007 0.300548 15 1 0 0.731852 -3.134664 -1.986130 16 1 0 1.622968 -1.562358 -1.994461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382030 0.000000 3 C 1.383626 2.408915 0.000000 4 C 2.790779 3.208708 2.116254 0.000000 5 C 2.775671 2.793371 2.790779 1.383626 0.000000 6 C 2.793371 2.123060 3.208708 2.408915 1.382030 7 H 1.077122 2.109385 2.110188 3.326048 3.135196 8 H 2.118878 1.074335 2.702370 3.455213 3.251123 9 H 2.128100 1.074018 3.374409 4.093360 3.401576 10 H 2.120568 2.705703 1.074527 2.411519 3.257287 11 H 2.127830 3.373053 1.074153 2.549151 3.396662 12 H 3.396662 4.091337 2.549151 1.074153 2.127830 13 H 3.257287 3.463615 2.411519 1.074527 2.120568 14 H 3.135196 3.328734 3.326048 2.110188 1.077122 15 H 3.401576 2.557292 4.093360 3.374409 2.128100 16 H 3.251123 2.409314 3.455213 2.702370 2.118878 6 7 8 9 10 6 C 0.000000 7 H 3.328734 0.000000 8 H 2.409314 3.048821 0.000000 9 H 2.557292 2.429292 1.807291 0.000000 10 H 3.463615 3.049133 2.556113 3.758926 0.000000 11 H 4.091337 2.427056 3.756005 4.246063 1.806686 12 H 3.373053 3.711894 4.431645 4.943277 2.970859 13 H 2.705703 4.021932 3.370175 4.440384 2.202389 14 H 2.109385 3.123303 4.017083 3.718241 4.021932 15 H 1.074018 3.718241 2.970466 2.537011 4.440384 16 H 1.074335 4.017083 2.190517 2.970466 3.370175 11 12 13 14 15 11 H 0.000000 12 H 2.525389 0.000000 13 H 2.970859 1.806686 0.000000 14 H 3.711894 2.427056 3.049133 0.000000 15 H 4.943277 4.246063 3.758926 2.429292 0.000000 16 H 4.431645 3.756005 2.556113 3.048821 1.807291 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372971 -0.183796 1.387835 2 6 0 -0.372971 1.159160 1.061530 3 6 0 0.694127 -1.000507 1.058127 4 6 0 0.694127 -1.000507 -1.058127 5 6 0 -0.372971 -0.183796 -1.387835 6 6 0 -0.372971 1.159160 -1.061530 7 1 0 -1.325785 -0.655097 1.561652 8 1 0 0.555812 1.698066 1.095259 9 1 0 -1.242255 1.754996 1.268505 10 1 0 1.687755 -0.593742 1.101194 11 1 0 0.635357 -2.053362 1.262695 12 1 0 0.635357 -2.053362 -1.262695 13 1 0 1.687755 -0.593742 -1.101194 14 1 0 -1.325785 -0.655097 -1.561652 15 1 0 -1.242255 1.754996 -1.268505 16 1 0 0.555812 1.698066 -1.095259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429994 3.7932578 2.3978224 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2543008716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000493 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602721362 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001170146 -0.000409705 -0.000538512 2 6 -0.002695054 0.001127726 -0.000902931 3 6 -0.001129513 0.000458038 0.000579110 4 6 0.000038660 -0.000377041 0.001295111 5 6 -0.000030852 0.000448838 -0.001274632 6 6 0.001603086 -0.001944836 0.001731501 7 1 0.000540216 0.000283222 -0.000217036 8 1 0.000343474 -0.000141782 0.000192287 9 1 -0.000019763 -0.000110864 -0.000016846 10 1 0.000436230 -0.000368638 0.000074737 11 1 -0.000133699 0.000225686 -0.000082817 12 1 0.000232859 -0.000036352 0.000141856 13 1 -0.000354106 0.000196340 -0.000409678 14 1 0.000323196 0.000438361 -0.000350053 15 1 -0.000071879 -0.000073608 -0.000048790 16 1 -0.000253002 0.000284614 -0.000173307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002695054 RMS 0.000764118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001745531 RMS 0.000363179 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23514 0.00585 0.01367 0.01390 0.01996 Eigenvalues --- 0.02836 0.04016 0.04137 0.05296 0.06220 Eigenvalues --- 0.06245 0.06446 0.06627 0.06649 0.07378 Eigenvalues --- 0.07867 0.08207 0.08277 0.08319 0.08657 Eigenvalues --- 0.09750 0.10032 0.14884 0.14886 0.16009 Eigenvalues --- 0.16273 0.19256 0.29484 0.34423 0.34435 Eigenvalues --- 0.34435 0.34439 0.34441 0.34441 0.34449 Eigenvalues --- 0.34476 0.34597 0.37881 0.38488 0.40684 Eigenvalues --- 0.41539 0.477501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R7 R1 R13 R2 1 0.60573 -0.55061 -0.17399 -0.17399 0.17092 R10 D6 D41 D3 D38 1 0.17092 -0.14327 0.14327 -0.11693 0.11693 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05291 -0.17399 0.00166 -0.23514 2 R2 -0.05303 0.17092 0.00000 0.00585 3 R3 -0.00003 -0.02191 0.00030 0.01367 4 R4 -0.58365 0.60573 0.00000 0.01390 5 R5 0.00296 0.00316 0.00000 0.01996 6 R6 0.00405 0.00433 0.00047 0.02836 7 R7 0.58249 -0.55061 0.00018 0.04016 8 R8 -0.00302 0.00297 0.00000 0.04137 9 R9 -0.00412 0.00671 0.00000 0.05296 10 R10 -0.05303 0.17092 0.00000 0.06220 11 R11 -0.00412 0.00671 0.00012 0.06245 12 R12 -0.00302 0.00297 0.00000 0.06446 13 R13 0.05291 -0.17399 0.00006 0.06627 14 R14 -0.00003 -0.02191 0.00000 0.06649 15 R15 0.00405 0.00433 0.00022 0.07378 16 R16 0.00296 0.00316 0.00000 0.07867 17 A1 -0.00004 0.05536 0.00004 0.08207 18 A2 -0.00680 -0.02590 0.00000 0.08277 19 A3 0.00672 -0.01861 -0.00035 0.08319 20 A4 0.11024 -0.10435 0.00000 0.08657 21 A5 -0.01523 0.02869 0.00004 0.09750 22 A6 -0.04520 0.03546 -0.00019 0.10032 23 A7 -0.00011 -0.04629 0.00000 0.14884 24 A8 0.04275 0.00521 -0.00003 0.14886 25 A9 -0.02146 0.01290 0.00000 0.16009 26 A10 -0.10955 0.09118 -0.00023 0.16273 27 A11 0.01619 -0.01245 0.00000 0.19256 28 A12 0.04523 -0.04580 0.00161 0.29484 29 A13 -0.00044 0.02130 0.00006 0.34423 30 A14 -0.04317 0.02301 0.00000 0.34435 31 A15 0.02190 -0.01443 0.00000 0.34435 32 A16 -0.10955 0.09118 -0.00001 0.34439 33 A17 -0.04317 0.02301 0.00000 0.34441 34 A18 -0.00044 0.02130 0.00000 0.34441 35 A19 0.04523 -0.04580 0.00000 0.34449 36 A20 0.01619 -0.01245 0.00012 0.34476 37 A21 0.02190 -0.01443 0.00000 0.34597 38 A22 -0.00004 0.05536 -0.00176 0.37881 39 A23 0.00672 -0.01861 0.00000 0.38488 40 A24 -0.00680 -0.02590 0.00000 0.40684 41 A25 0.11024 -0.10435 -0.00002 0.41539 42 A26 0.04275 0.00521 -0.00158 0.47750 43 A27 -0.00011 -0.04629 0.000001000.00000 44 A28 -0.04520 0.03546 0.000001000.00000 45 A29 -0.01523 0.02869 0.000001000.00000 46 A30 -0.02146 0.01290 0.000001000.00000 47 D1 0.05516 -0.06700 0.000001000.00000 48 D2 -0.00535 0.04060 0.000001000.00000 49 D3 0.16437 -0.11693 0.000001000.00000 50 D4 0.05404 -0.09334 0.000001000.00000 51 D5 -0.00647 0.01426 0.000001000.00000 52 D6 0.16326 -0.14327 0.000001000.00000 53 D7 0.05659 -0.03233 0.000001000.00000 54 D8 -0.00420 0.04360 0.000001000.00000 55 D9 0.16526 -0.10274 0.000001000.00000 56 D10 0.05482 -0.00757 0.000001000.00000 57 D11 -0.00597 0.06836 0.000001000.00000 58 D12 0.16349 -0.07798 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01297 -0.00077 0.000001000.00000 61 D15 -0.00361 0.00239 0.000001000.00000 62 D16 0.00361 -0.00239 0.000001000.00000 63 D17 0.01659 -0.00316 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01297 0.00077 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.01659 0.00316 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01251 0.00413 0.000001000.00000 70 D24 -0.00399 0.01083 0.000001000.00000 71 D25 0.00399 -0.01083 0.000001000.00000 72 D26 0.01650 -0.00670 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01251 -0.00413 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01650 0.00670 0.000001000.00000 77 D31 -0.05659 0.03233 0.000001000.00000 78 D32 -0.05482 0.00757 0.000001000.00000 79 D33 -0.16526 0.10274 0.000001000.00000 80 D34 -0.16349 0.07798 0.000001000.00000 81 D35 0.00420 -0.04360 0.000001000.00000 82 D36 0.00597 -0.06836 0.000001000.00000 83 D37 -0.05516 0.06700 0.000001000.00000 84 D38 -0.16437 0.11693 0.000001000.00000 85 D39 0.00535 -0.04060 0.000001000.00000 86 D40 -0.05404 0.09334 0.000001000.00000 87 D41 -0.16326 0.14327 0.000001000.00000 88 D42 0.00647 -0.01426 0.000001000.00000 RFO step: Lambda0=1.176323410D-05 Lambda=-4.06406569D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200055 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 ClnCor: largest displacement from symmetrization is 7.01D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61166 -0.00061 0.00000 0.00072 0.00072 2.61238 R2 2.61467 0.00031 0.00000 -0.00095 -0.00095 2.61372 R3 2.03547 -0.00064 0.00000 -0.00083 -0.00083 2.03464 R4 4.01200 0.00175 0.00000 0.00211 0.00211 4.01411 R5 2.03020 0.00006 0.00000 0.00008 0.00008 2.03027 R6 2.02960 0.00010 0.00000 0.00016 0.00016 2.02976 R7 3.99914 0.00030 0.00000 0.01245 0.01245 4.01159 R8 2.03056 0.00000 0.00000 -0.00006 -0.00006 2.03050 R9 2.02986 0.00007 0.00000 0.00010 0.00010 2.02996 R10 2.61467 0.00031 0.00000 -0.00095 -0.00095 2.61372 R11 2.02986 0.00007 0.00000 0.00010 0.00010 2.02996 R12 2.03056 0.00000 0.00000 -0.00006 -0.00006 2.03050 R13 2.61166 -0.00061 0.00000 0.00072 0.00072 2.61238 R14 2.03547 -0.00064 0.00000 -0.00083 -0.00083 2.03464 R15 2.02960 0.00010 0.00000 0.00016 0.00016 2.02976 R16 2.03020 0.00006 0.00000 0.00008 0.00008 2.03027 A1 2.11451 0.00121 0.00000 0.00400 0.00399 2.11850 A2 2.05250 -0.00057 0.00000 -0.00023 -0.00024 2.05226 A3 2.05150 -0.00057 0.00000 -0.00096 -0.00097 2.05053 A4 1.80915 -0.00031 0.00000 -0.00172 -0.00171 1.80744 A5 2.07148 0.00010 0.00000 0.00034 0.00033 2.07181 A6 2.08701 0.00006 0.00000 0.00122 0.00122 2.08823 A7 1.60220 -0.00031 0.00000 -0.00300 -0.00300 1.59919 A8 1.76472 0.00026 0.00000 0.00056 0.00056 1.76528 A9 1.99916 0.00003 0.00000 0.00056 0.00056 1.99972 A10 1.81140 -0.00011 0.00000 -0.00360 -0.00359 1.80781 A11 2.07164 0.00001 0.00000 0.00172 0.00171 2.07335 A12 2.08402 0.00005 0.00000 0.00131 0.00129 2.08531 A13 1.61089 -0.00039 0.00000 -0.00165 -0.00165 1.60924 A14 1.76241 0.00029 0.00000 -0.00268 -0.00268 1.75973 A15 1.99765 0.00005 0.00000 0.00126 0.00125 1.99890 A16 1.81140 -0.00011 0.00000 -0.00360 -0.00359 1.80781 A17 1.76241 0.00029 0.00000 -0.00268 -0.00268 1.75973 A18 1.61089 -0.00039 0.00000 -0.00165 -0.00165 1.60924 A19 2.08402 0.00005 0.00000 0.00131 0.00129 2.08531 A20 2.07164 0.00001 0.00000 0.00172 0.00171 2.07335 A21 1.99765 0.00005 0.00000 0.00126 0.00125 1.99890 A22 2.11451 0.00121 0.00000 0.00400 0.00399 2.11850 A23 2.05150 -0.00057 0.00000 -0.00096 -0.00097 2.05053 A24 2.05250 -0.00057 0.00000 -0.00023 -0.00024 2.05226 A25 1.80915 -0.00031 0.00000 -0.00172 -0.00171 1.80744 A26 1.76472 0.00026 0.00000 0.00056 0.00056 1.76528 A27 1.60220 -0.00031 0.00000 -0.00300 -0.00300 1.59919 A28 2.08701 0.00006 0.00000 0.00122 0.00122 2.08823 A29 2.07148 0.00010 0.00000 0.00034 0.00033 2.07181 A30 1.99916 0.00003 0.00000 0.00056 0.00056 1.99972 D1 1.12251 -0.00028 0.00000 0.00378 0.00378 1.12629 D2 -0.61890 0.00024 0.00000 0.00826 0.00826 -0.61064 D3 3.06794 -0.00015 0.00000 0.00386 0.00386 3.07180 D4 -1.63120 -0.00032 0.00000 -0.00404 -0.00405 -1.63525 D5 2.91058 0.00021 0.00000 0.00044 0.00043 2.91101 D6 0.31423 -0.00018 0.00000 -0.00396 -0.00397 0.31026 D7 -1.12365 0.00019 0.00000 -0.00282 -0.00282 -1.12648 D8 0.62951 -0.00034 0.00000 -0.00636 -0.00636 0.62315 D9 -3.06634 -0.00012 0.00000 0.00241 0.00241 -3.06393 D10 1.63027 0.00022 0.00000 0.00515 0.00515 1.63542 D11 -2.89975 -0.00031 0.00000 0.00162 0.00161 -2.89814 D12 -0.31242 -0.00009 0.00000 0.01038 0.01038 -0.30203 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.17168 0.00005 0.00000 0.00090 0.00090 2.17257 D15 -2.09655 0.00004 0.00000 0.00085 0.00084 -2.09571 D16 2.09655 -0.00004 0.00000 -0.00085 -0.00084 2.09571 D17 -2.01496 0.00001 0.00000 0.00005 0.00005 -2.01491 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.17168 -0.00005 0.00000 -0.00090 -0.00090 -2.17257 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.01496 -0.00001 0.00000 -0.00005 -0.00005 2.01491 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.16829 -0.00013 0.00000 0.00115 0.00115 -2.16714 D24 2.09977 -0.00013 0.00000 0.00061 0.00061 2.10038 D25 -2.09977 0.00013 0.00000 -0.00061 -0.00061 -2.10038 D26 2.01512 0.00000 0.00000 0.00054 0.00054 2.01566 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.16829 0.00013 0.00000 -0.00115 -0.00115 2.16714 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01512 0.00000 0.00000 -0.00054 -0.00054 -2.01566 D31 1.12365 -0.00019 0.00000 0.00282 0.00282 1.12648 D32 -1.63027 -0.00022 0.00000 -0.00515 -0.00515 -1.63542 D33 3.06634 0.00012 0.00000 -0.00241 -0.00241 3.06393 D34 0.31242 0.00009 0.00000 -0.01038 -0.01038 0.30203 D35 -0.62951 0.00034 0.00000 0.00636 0.00636 -0.62315 D36 2.89975 0.00031 0.00000 -0.00162 -0.00161 2.89814 D37 -1.12251 0.00028 0.00000 -0.00378 -0.00378 -1.12629 D38 -3.06794 0.00015 0.00000 -0.00386 -0.00386 -3.07180 D39 0.61890 -0.00024 0.00000 -0.00826 -0.00826 0.61064 D40 1.63120 0.00032 0.00000 0.00404 0.00405 1.63525 D41 -0.31423 0.00018 0.00000 0.00396 0.00397 -0.31026 D42 -2.91058 -0.00021 0.00000 -0.00044 -0.00043 -2.91101 Item Value Threshold Converged? Maximum Force 0.001746 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.005185 0.001800 NO RMS Displacement 0.002002 0.001200 NO Predicted change in Energy=-1.446394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414745 -0.557480 -1.427305 2 6 0 -0.683226 -1.064035 -2.485296 3 6 0 -0.864302 0.349420 -0.539850 4 6 0 0.681191 -0.755389 0.407419 5 6 0 0.603617 -2.000323 -0.190204 6 6 0 0.863236 -2.169536 -1.537433 7 1 0 -2.267118 -1.124435 -1.093733 8 1 0 0.030119 -0.425075 -2.972276 9 1 0 -1.116405 -1.814917 -3.119511 10 1 0 -0.170441 1.080992 -0.911201 11 1 0 -1.435442 0.668592 0.312116 12 1 0 0.403806 -0.646210 1.439434 13 1 0 1.435177 -0.066798 0.072921 14 1 0 0.008440 -2.751137 0.301011 15 1 0 0.732310 -3.136486 -1.986391 16 1 0 1.621000 -1.562329 -1.997188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382411 0.000000 3 C 1.383124 2.411514 0.000000 4 C 2.792549 3.213206 2.122844 0.000000 5 C 2.772364 2.792857 2.792549 1.383124 0.000000 6 C 2.792857 2.124176 3.213206 2.411514 1.382411 7 H 1.076684 2.109220 2.108774 3.328990 3.134432 8 H 2.119457 1.074375 2.704908 3.457649 3.248112 9 H 2.129252 1.074103 3.376768 4.097949 3.402013 10 H 2.121142 2.709587 1.074495 2.415849 3.257837 11 H 2.128207 3.375401 1.074206 2.552830 3.396056 12 H 3.396056 4.093864 2.552830 1.074206 2.128207 13 H 3.257837 3.467937 2.415849 1.074495 2.121142 14 H 3.134432 3.329898 3.328990 2.108774 1.076684 15 H 3.402013 2.558848 4.097949 3.376768 2.129252 16 H 3.248112 2.407489 3.457649 2.704908 2.119457 6 7 8 9 10 6 C 0.000000 7 H 3.329898 0.000000 8 H 2.407489 3.048824 0.000000 9 H 2.558848 2.429956 1.807721 0.000000 10 H 3.467937 3.048488 2.560565 3.762681 0.000000 11 H 4.093864 2.425498 3.759150 4.248019 1.807430 12 H 3.375401 3.712070 4.433027 4.945796 2.972956 13 H 2.709587 4.023265 3.372799 4.445009 2.205431 14 H 2.109220 3.125641 4.015650 3.720451 4.023265 15 H 1.074103 3.720451 2.969309 2.539341 4.445009 16 H 1.074375 4.015650 2.185188 2.969309 3.372799 11 12 13 14 15 11 H 0.000000 12 H 2.526338 0.000000 13 H 2.972956 1.807430 0.000000 14 H 3.712070 2.425498 3.048488 0.000000 15 H 4.945796 4.248019 3.762681 2.429956 0.000000 16 H 4.433027 3.759150 2.560565 3.048824 1.807721 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372584 -0.183173 1.386182 2 6 0 -0.372584 1.160711 1.062088 3 6 0 0.693473 -1.002370 1.061422 4 6 0 0.693473 -1.002370 -1.061422 5 6 0 -0.372584 -0.183173 -1.386182 6 6 0 -0.372584 1.160711 -1.062088 7 1 0 -1.324889 -0.653453 1.562821 8 1 0 0.556772 1.698901 1.092594 9 1 0 -1.241307 1.757307 1.269670 10 1 0 1.688170 -0.598125 1.102715 11 1 0 0.631418 -2.055635 1.263169 12 1 0 0.631418 -2.055635 -1.263169 13 1 0 1.688170 -0.598125 -1.102715 14 1 0 -1.324889 -0.653453 -1.562821 15 1 0 -1.241307 1.757307 -1.269670 16 1 0 0.556772 1.698901 -1.092594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361756 3.7911535 2.3945639 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1673197996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000583 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602739196 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493702 0.000558485 -0.000739879 2 6 -0.001772220 0.000962967 -0.000241566 3 6 -0.001092986 0.000004525 0.000004305 4 6 0.000066269 -0.000824178 0.000714840 5 6 0.000874288 0.000286420 -0.000506610 6 6 0.000993105 -0.001013849 0.001453367 7 1 0.000413437 -0.000085476 -0.000059819 8 1 0.000040150 -0.000021044 0.000043276 9 1 -0.000086458 0.000013214 0.000105511 10 1 0.000482709 -0.000440883 0.000122420 11 1 -0.000190833 0.000232406 -0.000283879 12 1 0.000372020 -0.000169954 0.000061107 13 1 -0.000442624 0.000220599 -0.000444739 14 1 -0.000050735 0.000246341 -0.000344321 15 1 -0.000053348 -0.000010455 0.000125805 16 1 -0.000046476 0.000040881 -0.000009819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772220 RMS 0.000549320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621543 RMS 0.000301986 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22819 0.00585 0.00809 0.01394 0.01890 Eigenvalues --- 0.01989 0.04080 0.04117 0.05290 0.06232 Eigenvalues --- 0.06244 0.06437 0.06631 0.06850 0.07374 Eigenvalues --- 0.07866 0.08202 0.08273 0.08342 0.08658 Eigenvalues --- 0.09715 0.10056 0.14930 0.14940 0.15966 Eigenvalues --- 0.17024 0.19256 0.28416 0.34425 0.34435 Eigenvalues --- 0.34435 0.34439 0.34441 0.34441 0.34451 Eigenvalues --- 0.34488 0.34597 0.37258 0.38484 0.40689 Eigenvalues --- 0.41573 0.472541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R7 R1 R13 R2 1 0.64550 -0.50131 -0.17452 -0.17452 0.16975 R10 D6 D41 A4 A25 1 0.16975 -0.15451 0.15451 -0.11755 -0.11755 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05300 -0.17452 0.00100 -0.22819 2 R2 -0.05295 0.16975 0.00000 0.00585 3 R3 0.00001 -0.02124 0.00053 0.00809 4 R4 -0.58287 0.64550 0.00000 0.01394 5 R5 0.00301 0.00248 -0.00042 0.01890 6 R6 0.00410 0.00383 0.00000 0.01989 7 R7 0.58337 -0.50131 0.00010 0.04080 8 R8 -0.00298 0.00243 0.00000 0.04117 9 R9 -0.00407 0.00649 0.00000 0.05290 10 R10 -0.05295 0.16975 0.00000 0.06232 11 R11 -0.00407 0.00649 -0.00006 0.06244 12 R12 -0.00298 0.00243 0.00000 0.06437 13 R13 0.05300 -0.17452 0.00000 0.06631 14 R14 0.00001 -0.02124 -0.00019 0.06850 15 R15 0.00410 0.00383 -0.00010 0.07374 16 R16 0.00301 0.00248 0.00000 0.07866 17 A1 0.00009 0.06104 0.00017 0.08202 18 A2 -0.00682 -0.02330 0.00000 0.08273 19 A3 0.00679 -0.01865 -0.00028 0.08342 20 A4 0.10972 -0.11755 0.00000 0.08658 21 A5 -0.01489 0.03177 0.00009 0.09715 22 A6 -0.04502 0.04209 0.00009 0.10056 23 A7 0.00028 -0.05865 0.00000 0.14930 24 A8 0.04280 -0.00009 -0.00004 0.14940 25 A9 -0.02126 0.01861 0.00000 0.15966 26 A10 -0.11006 0.07640 -0.00089 0.17024 27 A11 0.01569 -0.00205 0.00000 0.19256 28 A12 0.04466 -0.04233 0.00112 0.28416 29 A13 0.00026 0.01970 -0.00003 0.34425 30 A14 -0.04314 0.00415 0.00000 0.34435 31 A15 0.02157 -0.00819 0.00000 0.34435 32 A16 -0.11006 0.07640 0.00001 0.34439 33 A17 -0.04314 0.00415 0.00000 0.34441 34 A18 0.00026 0.01970 0.00000 0.34441 35 A19 0.04466 -0.04233 0.00004 0.34451 36 A20 0.01569 -0.00205 -0.00008 0.34488 37 A21 0.02157 -0.00819 0.00000 0.34597 38 A22 0.00009 0.06104 -0.00073 0.37258 39 A23 0.00679 -0.01865 0.00000 0.38484 40 A24 -0.00682 -0.02330 0.00000 0.40689 41 A25 0.10972 -0.11755 -0.00027 0.41573 42 A26 0.04280 -0.00009 -0.00193 0.47254 43 A27 0.00028 -0.05865 0.000001000.00000 44 A28 -0.04502 0.04209 0.000001000.00000 45 A29 -0.01489 0.03177 0.000001000.00000 46 A30 -0.02126 0.01861 0.000001000.00000 47 D1 0.05601 -0.04024 0.000001000.00000 48 D2 -0.00468 0.08882 0.000001000.00000 49 D3 0.16518 -0.10306 0.000001000.00000 50 D4 0.05443 -0.09170 0.000001000.00000 51 D5 -0.00626 0.03736 0.000001000.00000 52 D6 0.16360 -0.15451 0.000001000.00000 53 D7 0.05539 -0.05805 0.000001000.00000 54 D8 -0.00517 0.01074 0.000001000.00000 55 D9 0.16463 -0.09642 0.000001000.00000 56 D10 0.05414 -0.00764 0.000001000.00000 57 D11 -0.00642 0.06115 0.000001000.00000 58 D12 0.16338 -0.04601 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01293 -0.00107 0.000001000.00000 61 D15 -0.00348 0.00445 0.000001000.00000 62 D16 0.00348 -0.00445 0.000001000.00000 63 D17 0.01641 -0.00551 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01293 0.00107 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.01641 0.00551 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01246 0.01471 0.000001000.00000 70 D24 -0.00398 0.01803 0.000001000.00000 71 D25 0.00398 -0.01803 0.000001000.00000 72 D26 0.01644 -0.00332 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01246 -0.01471 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01644 0.00332 0.000001000.00000 77 D31 -0.05539 0.05805 0.000001000.00000 78 D32 -0.05414 0.00764 0.000001000.00000 79 D33 -0.16463 0.09642 0.000001000.00000 80 D34 -0.16338 0.04601 0.000001000.00000 81 D35 0.00517 -0.01074 0.000001000.00000 82 D36 0.00642 -0.06115 0.000001000.00000 83 D37 -0.05601 0.04024 0.000001000.00000 84 D38 -0.16518 0.10306 0.000001000.00000 85 D39 0.00468 -0.08882 0.000001000.00000 86 D40 -0.05443 0.09170 0.000001000.00000 87 D41 -0.16360 0.15451 0.000001000.00000 88 D42 0.00626 -0.03736 0.000001000.00000 RFO step: Lambda0=4.390528732D-06 Lambda=-6.46947855D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00459075 RMS(Int)= 0.00003043 Iteration 2 RMS(Cart)= 0.00002179 RMS(Int)= 0.00002369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002369 ClnCor: largest displacement from symmetrization is 3.47D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61238 -0.00086 0.00000 -0.00159 -0.00159 2.61079 R2 2.61372 -0.00038 0.00000 -0.00414 -0.00414 2.60958 R3 2.03464 -0.00030 0.00000 0.00032 0.00032 2.03496 R4 4.01411 0.00162 0.00000 0.02047 0.02047 4.03458 R5 2.03027 -0.00001 0.00000 -0.00013 -0.00013 2.03014 R6 2.02976 -0.00004 0.00000 -0.00049 -0.00049 2.02927 R7 4.01159 0.00073 0.00000 0.03581 0.03581 4.04740 R8 2.03050 -0.00003 0.00000 -0.00040 -0.00040 2.03011 R9 2.02996 -0.00005 0.00000 -0.00069 -0.00069 2.02927 R10 2.61372 -0.00038 0.00000 -0.00414 -0.00414 2.60958 R11 2.02996 -0.00005 0.00000 -0.00069 -0.00069 2.02927 R12 2.03050 -0.00003 0.00000 -0.00040 -0.00040 2.03011 R13 2.61238 -0.00086 0.00000 -0.00159 -0.00159 2.61079 R14 2.03464 -0.00030 0.00000 0.00032 0.00032 2.03496 R15 2.02976 -0.00004 0.00000 -0.00049 -0.00049 2.02927 R16 2.03027 -0.00001 0.00000 -0.00013 -0.00013 2.03014 A1 2.11850 0.00041 0.00000 0.00035 0.00031 2.11881 A2 2.05226 -0.00027 0.00000 0.00190 0.00187 2.05413 A3 2.05053 -0.00017 0.00000 0.00269 0.00265 2.05318 A4 1.80744 -0.00002 0.00000 -0.00202 -0.00201 1.80543 A5 2.07181 0.00004 0.00000 0.00084 0.00083 2.07264 A6 2.08823 -0.00009 0.00000 0.00025 0.00025 2.08847 A7 1.59919 -0.00020 0.00000 -0.00364 -0.00364 1.59555 A8 1.76528 0.00021 0.00000 -0.00023 -0.00023 1.76505 A9 1.99972 0.00005 0.00000 0.00200 0.00200 2.00172 A10 1.80781 0.00011 0.00000 -0.00480 -0.00480 1.80301 A11 2.07335 0.00003 0.00000 0.00535 0.00528 2.07863 A12 2.08531 -0.00007 0.00000 0.00103 0.00096 2.08627 A13 1.60924 -0.00052 0.00000 -0.00948 -0.00947 1.59977 A14 1.75973 0.00031 0.00000 -0.00641 -0.00641 1.75331 A15 1.99890 0.00009 0.00000 0.00456 0.00447 2.00336 A16 1.80781 0.00011 0.00000 -0.00480 -0.00480 1.80301 A17 1.75973 0.00031 0.00000 -0.00641 -0.00641 1.75331 A18 1.60924 -0.00052 0.00000 -0.00948 -0.00947 1.59977 A19 2.08531 -0.00007 0.00000 0.00103 0.00096 2.08627 A20 2.07335 0.00003 0.00000 0.00535 0.00528 2.07863 A21 1.99890 0.00009 0.00000 0.00456 0.00447 2.00336 A22 2.11850 0.00041 0.00000 0.00035 0.00031 2.11881 A23 2.05053 -0.00017 0.00000 0.00269 0.00265 2.05318 A24 2.05226 -0.00027 0.00000 0.00190 0.00187 2.05413 A25 1.80744 -0.00002 0.00000 -0.00202 -0.00201 1.80543 A26 1.76528 0.00021 0.00000 -0.00023 -0.00023 1.76505 A27 1.59919 -0.00020 0.00000 -0.00364 -0.00364 1.59555 A28 2.08823 -0.00009 0.00000 0.00025 0.00025 2.08847 A29 2.07181 0.00004 0.00000 0.00084 0.00083 2.07264 A30 1.99972 0.00005 0.00000 0.00200 0.00200 2.00172 D1 1.12629 -0.00035 0.00000 0.00763 0.00763 1.13392 D2 -0.61064 -0.00012 0.00000 0.01288 0.01288 -0.59776 D3 3.07180 -0.00015 0.00000 0.00604 0.00604 3.07783 D4 -1.63525 -0.00021 0.00000 -0.00749 -0.00750 -1.64274 D5 2.91101 0.00003 0.00000 -0.00225 -0.00225 2.90876 D6 0.31026 -0.00001 0.00000 -0.00909 -0.00909 0.30117 D7 -1.12648 0.00029 0.00000 -0.00622 -0.00622 -1.13269 D8 0.62315 -0.00026 0.00000 -0.01858 -0.01861 0.60455 D9 -3.06393 -0.00015 0.00000 0.00462 0.00463 -3.05930 D10 1.63542 0.00012 0.00000 0.00873 0.00874 1.64416 D11 -2.89814 -0.00042 0.00000 -0.00362 -0.00365 -2.90179 D12 -0.30203 -0.00031 0.00000 0.01957 0.01959 -0.28245 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.17257 -0.00002 0.00000 -0.00064 -0.00064 2.17194 D15 -2.09571 0.00002 0.00000 0.00055 0.00055 -2.09516 D16 2.09571 -0.00002 0.00000 -0.00055 -0.00055 2.09516 D17 -2.01491 -0.00004 0.00000 -0.00119 -0.00118 -2.01609 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.17257 0.00002 0.00000 0.00064 0.00064 -2.17194 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.01491 0.00004 0.00000 0.00119 0.00118 2.01609 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.16714 -0.00010 0.00000 0.00347 0.00348 -2.16367 D24 2.10038 -0.00011 0.00000 0.00183 0.00184 2.10222 D25 -2.10038 0.00011 0.00000 -0.00183 -0.00184 -2.10222 D26 2.01566 0.00001 0.00000 0.00164 0.00164 2.01730 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.16714 0.00010 0.00000 -0.00347 -0.00348 2.16367 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01566 -0.00001 0.00000 -0.00164 -0.00164 -2.01730 D31 1.12648 -0.00029 0.00000 0.00622 0.00622 1.13269 D32 -1.63542 -0.00012 0.00000 -0.00873 -0.00874 -1.64416 D33 3.06393 0.00015 0.00000 -0.00462 -0.00463 3.05930 D34 0.30203 0.00031 0.00000 -0.01957 -0.01959 0.28245 D35 -0.62315 0.00026 0.00000 0.01858 0.01861 -0.60455 D36 2.89814 0.00042 0.00000 0.00362 0.00365 2.90179 D37 -1.12629 0.00035 0.00000 -0.00763 -0.00763 -1.13392 D38 -3.07180 0.00015 0.00000 -0.00604 -0.00604 -3.07783 D39 0.61064 0.00012 0.00000 -0.01288 -0.01288 0.59776 D40 1.63525 0.00021 0.00000 0.00749 0.00750 1.64274 D41 -0.31026 0.00001 0.00000 0.00909 0.00909 -0.30117 D42 -2.91101 -0.00003 0.00000 0.00225 0.00225 -2.90876 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.014531 0.001800 NO RMS Displacement 0.004595 0.001200 NO Predicted change in Energy=-3.030016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417393 -0.556788 -1.427809 2 6 0 -0.687326 -1.060769 -2.486934 3 6 0 -0.870407 0.354068 -0.545699 4 6 0 0.688881 -0.760601 0.410025 5 6 0 0.604628 -2.002246 -0.188465 6 6 0 0.867022 -2.171907 -1.534238 7 1 0 -2.273791 -1.119842 -1.097398 8 1 0 0.028842 -0.422830 -2.970948 9 1 0 -1.120039 -1.811560 -3.121139 10 1 0 -0.169028 1.080329 -0.912718 11 1 0 -1.437791 0.668591 0.310038 12 1 0 0.405296 -0.648955 1.439709 13 1 0 1.435576 -0.066735 0.070781 14 1 0 0.014703 -2.755791 0.305274 15 1 0 0.736130 -3.138457 -1.983450 16 1 0 1.621915 -1.561651 -1.994516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381572 0.000000 3 C 1.380931 2.409082 0.000000 4 C 2.802777 3.221245 2.141792 0.000000 5 C 2.777389 2.799730 2.802777 1.380931 0.000000 6 C 2.799730 2.135008 3.221245 2.409082 1.381572 7 H 1.076856 2.109780 2.108618 3.343471 3.144851 8 H 2.119155 1.074306 2.700750 3.461317 3.250892 9 H 2.128436 1.073845 3.374189 4.104366 3.407552 10 H 2.122236 2.707598 1.074286 2.423774 3.259656 11 H 2.126518 3.372971 1.073841 2.564239 3.399022 12 H 3.399022 4.096577 2.564239 1.073841 2.126518 13 H 3.259656 3.469398 2.423774 1.074286 2.122236 14 H 3.144851 3.341014 3.343471 2.108618 1.076856 15 H 3.407552 2.568368 4.104366 3.374189 2.128436 16 H 3.250892 2.413701 3.461317 2.700750 2.119155 6 7 8 9 10 6 C 0.000000 7 H 3.341014 0.000000 8 H 2.413701 3.049284 0.000000 9 H 2.568368 2.430050 1.808606 0.000000 10 H 3.469398 3.050391 2.556354 3.760926 0.000000 11 H 4.096577 2.424513 3.755939 4.245596 1.809536 12 H 3.372971 3.719698 4.432465 4.947690 2.975599 13 H 2.707598 4.029029 3.370136 4.445665 2.204037 14 H 2.109780 3.143409 4.022006 3.730887 4.029029 15 H 1.073845 3.730887 2.974902 2.549579 4.445665 16 H 1.074306 4.022006 2.188199 2.974902 3.370136 11 12 13 14 15 11 H 0.000000 12 H 2.531611 0.000000 13 H 2.975599 1.809536 0.000000 14 H 3.719698 2.424513 3.050391 0.000000 15 H 4.947690 4.245596 3.760926 2.430050 0.000000 16 H 4.432465 3.755939 2.556354 3.049284 1.808606 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416286 0.000307 1.388695 2 6 0 0.179415 1.204764 1.067504 3 6 0 0.179415 -1.204316 1.070896 4 6 0 0.179415 -1.204316 -1.070896 5 6 0 -0.416286 0.000307 -1.388695 6 6 0 0.179415 1.204764 -1.067504 7 1 0 -1.477477 -0.000085 1.571704 8 1 0 1.251119 1.274588 1.094099 9 1 0 -0.335278 2.124148 1.274790 10 1 0 1.250454 -1.281754 1.102019 11 1 0 -0.344081 -2.121429 1.265805 12 1 0 -0.344081 -2.121429 -1.265805 13 1 0 1.250454 -1.281754 -1.102019 14 1 0 -1.477477 -0.000085 -1.571704 15 1 0 -0.335278 2.124148 -1.274790 16 1 0 1.251119 1.274588 -1.094099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5420550 3.7610382 2.3850141 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9316737824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973876 0.000000 0.000000 0.227082 Ang= 26.25 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602759909 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028694 0.001567802 -0.000141381 2 6 0.000269045 -0.000893382 -0.000425285 3 6 -0.001266928 -0.000463699 0.000707621 4 6 -0.000735066 -0.000843904 0.001033612 5 6 0.001281644 0.000631096 0.000661757 6 6 -0.000416830 -0.000403078 -0.000845674 7 1 0.000795777 -0.000138854 0.000108281 8 1 -0.000132302 0.000007693 -0.000109267 9 1 -0.000034621 -0.000030779 -0.000122728 10 1 0.000251071 -0.000454750 0.000024132 11 1 -0.000238517 0.000681309 -0.000277451 12 1 0.000710880 0.000002625 0.000304456 13 1 -0.000375361 -0.000006940 -0.000359823 14 1 -0.000223364 0.000589688 -0.000516375 15 1 0.000058495 -0.000097344 -0.000065655 16 1 0.000084769 -0.000147482 0.000023781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567802 RMS 0.000556421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001143579 RMS 0.000330011 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22616 0.00583 0.01021 0.01401 0.01424 Eigenvalues --- 0.01978 0.04094 0.04466 0.05271 0.06257 Eigenvalues --- 0.06269 0.06418 0.06595 0.06761 0.07355 Eigenvalues --- 0.07867 0.08207 0.08276 0.08290 0.08666 Eigenvalues --- 0.09696 0.10057 0.14999 0.15014 0.15907 Eigenvalues --- 0.17229 0.19217 0.28496 0.34424 0.34435 Eigenvalues --- 0.34435 0.34439 0.34441 0.34441 0.34463 Eigenvalues --- 0.34489 0.34597 0.37314 0.38513 0.40691 Eigenvalues --- 0.41809 0.472981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R7 R1 R13 R2 1 0.63175 -0.52349 -0.17335 -0.17335 0.17192 R10 D6 D41 A4 A25 1 0.17192 -0.14099 0.14099 -0.11997 -0.11997 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 -0.17335 -0.00063 -0.22616 2 R2 -0.05285 0.17192 0.00000 0.00583 3 R3 0.00007 -0.02040 -0.00006 0.01021 4 R4 -0.58143 0.63175 0.00000 0.01401 5 R5 0.00308 0.00239 -0.00026 0.01424 6 R6 0.00418 0.00379 0.00000 0.01978 7 R7 0.58445 -0.52349 0.00000 0.04094 8 R8 -0.00290 0.00255 -0.00045 0.04466 9 R9 -0.00399 0.00652 0.00000 0.05271 10 R10 -0.05285 0.17192 0.00000 0.06257 11 R11 -0.00399 0.00652 0.00010 0.06269 12 R12 -0.00290 0.00255 0.00000 0.06418 13 R13 0.05320 -0.17335 0.00000 0.06595 14 R14 0.00007 -0.02040 0.00029 0.06761 15 R15 0.00418 0.00379 0.00014 0.07355 16 R16 0.00308 0.00239 0.00000 0.07867 17 A1 0.00026 0.05568 0.00024 0.08207 18 A2 -0.00696 -0.02427 0.00000 0.08276 19 A3 0.00700 -0.01837 0.00014 0.08290 20 A4 0.10897 -0.11997 0.00000 0.08666 21 A5 -0.01450 0.03071 -0.00009 0.09696 22 A6 -0.04468 0.04291 -0.00001 0.10057 23 A7 0.00111 -0.05248 0.00000 0.14999 24 A8 0.04277 -0.00526 0.00006 0.15014 25 A9 -0.02099 0.01862 0.00000 0.15907 26 A10 -0.11093 0.07605 -0.00054 0.17229 27 A11 0.01429 -0.00462 0.00000 0.19217 28 A12 0.04336 -0.03808 0.00179 0.28496 29 A13 0.00132 0.01875 -0.00003 0.34424 30 A14 -0.04284 0.00548 0.00000 0.34435 31 A15 0.02062 -0.00789 0.00000 0.34435 32 A16 -0.11093 0.07605 0.00003 0.34439 33 A17 -0.04284 0.00548 0.00000 0.34441 34 A18 0.00132 0.01875 0.00000 0.34441 35 A19 0.04336 -0.03808 -0.00025 0.34463 36 A20 0.01429 -0.00462 0.00004 0.34489 37 A21 0.02062 -0.00789 0.00000 0.34597 38 A22 0.00026 0.05568 -0.00139 0.37314 39 A23 0.00700 -0.01837 0.00000 0.38513 40 A24 -0.00696 -0.02427 0.00000 0.40691 41 A25 0.10897 -0.11997 0.00165 0.41809 42 A26 0.04277 -0.00526 -0.00071 0.47298 43 A27 0.00111 -0.05248 0.000001000.00000 44 A28 -0.04468 0.04291 0.000001000.00000 45 A29 -0.01450 0.03071 0.000001000.00000 46 A30 -0.02099 0.01862 0.000001000.00000 47 D1 0.05779 -0.03474 0.000001000.00000 48 D2 -0.00352 0.08876 0.000001000.00000 49 D3 0.16653 -0.10531 0.000001000.00000 50 D4 0.05549 -0.07043 0.000001000.00000 51 D5 -0.00582 0.05307 0.000001000.00000 52 D6 0.16423 -0.14099 0.000001000.00000 53 D7 0.05399 -0.06498 0.000001000.00000 54 D8 -0.00669 0.00177 0.000001000.00000 55 D9 0.16379 -0.10679 0.000001000.00000 56 D10 0.05349 -0.03050 0.000001000.00000 57 D11 -0.00718 0.03625 0.000001000.00000 58 D12 0.16329 -0.07231 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01270 -0.00314 0.000001000.00000 61 D15 -0.00341 0.00327 0.000001000.00000 62 D16 0.00341 -0.00327 0.000001000.00000 63 D17 0.01610 -0.00641 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01270 0.00314 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.01610 0.00641 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01236 0.01046 0.000001000.00000 70 D24 -0.00388 0.01378 0.000001000.00000 71 D25 0.00388 -0.01378 0.000001000.00000 72 D26 0.01624 -0.00332 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01236 -0.01046 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01624 0.00332 0.000001000.00000 77 D31 -0.05399 0.06498 0.000001000.00000 78 D32 -0.05349 0.03050 0.000001000.00000 79 D33 -0.16379 0.10679 0.000001000.00000 80 D34 -0.16329 0.07231 0.000001000.00000 81 D35 0.00669 -0.00177 0.000001000.00000 82 D36 0.00718 -0.03625 0.000001000.00000 83 D37 -0.05779 0.03474 0.000001000.00000 84 D38 -0.16653 0.10531 0.000001000.00000 85 D39 0.00352 -0.08876 0.000001000.00000 86 D40 -0.05549 0.07043 0.000001000.00000 87 D41 -0.16423 0.14099 0.000001000.00000 88 D42 0.00582 -0.05307 0.000001000.00000 RFO step: Lambda0=1.743044110D-06 Lambda=-3.81254128D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265711 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00085 0.00000 0.00112 0.00112 2.61191 R2 2.60958 -0.00020 0.00000 0.00033 0.00033 2.60991 R3 2.03496 -0.00053 0.00000 -0.00077 -0.00077 2.03420 R4 4.03458 -0.00017 0.00000 0.00153 0.00153 4.03610 R5 2.03014 -0.00003 0.00000 -0.00007 -0.00007 2.03007 R6 2.02927 0.00011 0.00000 0.00020 0.00020 2.02947 R7 4.04740 0.00070 0.00000 0.00107 0.00107 4.04847 R8 2.03011 -0.00015 0.00000 -0.00036 -0.00036 2.02975 R9 2.02927 0.00010 0.00000 0.00020 0.00020 2.02946 R10 2.60958 -0.00020 0.00000 0.00033 0.00033 2.60991 R11 2.02927 0.00010 0.00000 0.00020 0.00020 2.02946 R12 2.03011 -0.00015 0.00000 -0.00036 -0.00036 2.02975 R13 2.61079 0.00085 0.00000 0.00112 0.00112 2.61191 R14 2.03496 -0.00053 0.00000 -0.00077 -0.00077 2.03420 R15 2.02927 0.00011 0.00000 0.00020 0.00020 2.02947 R16 2.03014 -0.00003 0.00000 -0.00007 -0.00007 2.03007 A1 2.11881 0.00114 0.00000 0.00295 0.00295 2.12176 A2 2.05413 -0.00057 0.00000 -0.00187 -0.00187 2.05225 A3 2.05318 -0.00061 0.00000 -0.00158 -0.00158 2.05160 A4 1.80543 -0.00012 0.00000 -0.00195 -0.00194 1.80348 A5 2.07264 0.00000 0.00000 0.00049 0.00049 2.07312 A6 2.08847 0.00002 0.00000 0.00082 0.00082 2.08929 A7 1.59555 0.00004 0.00000 0.00090 0.00090 1.59646 A8 1.76505 0.00016 0.00000 -0.00198 -0.00198 1.76307 A9 2.00172 -0.00006 0.00000 0.00029 0.00029 2.00201 A10 1.80301 -0.00020 0.00000 -0.00178 -0.00178 1.80123 A11 2.07863 -0.00015 0.00000 -0.00145 -0.00145 2.07718 A12 2.08627 0.00014 0.00000 0.00208 0.00208 2.08835 A13 1.59977 -0.00026 0.00000 -0.00162 -0.00163 1.59815 A14 1.75331 0.00052 0.00000 0.00240 0.00240 1.75572 A15 2.00336 -0.00004 0.00000 -0.00023 -0.00022 2.00314 A16 1.80301 -0.00020 0.00000 -0.00178 -0.00178 1.80123 A17 1.75331 0.00052 0.00000 0.00240 0.00240 1.75572 A18 1.59977 -0.00026 0.00000 -0.00162 -0.00163 1.59815 A19 2.08627 0.00014 0.00000 0.00208 0.00208 2.08835 A20 2.07863 -0.00015 0.00000 -0.00145 -0.00145 2.07718 A21 2.00336 -0.00004 0.00000 -0.00023 -0.00022 2.00314 A22 2.11881 0.00114 0.00000 0.00295 0.00295 2.12176 A23 2.05318 -0.00061 0.00000 -0.00158 -0.00158 2.05160 A24 2.05413 -0.00057 0.00000 -0.00187 -0.00187 2.05225 A25 1.80543 -0.00012 0.00000 -0.00195 -0.00194 1.80348 A26 1.76505 0.00016 0.00000 -0.00198 -0.00198 1.76307 A27 1.59555 0.00004 0.00000 0.00090 0.00090 1.59646 A28 2.08847 0.00002 0.00000 0.00082 0.00082 2.08929 A29 2.07264 0.00000 0.00000 0.00049 0.00049 2.07312 A30 2.00172 -0.00006 0.00000 0.00029 0.00029 2.00201 D1 1.13392 -0.00027 0.00000 0.00222 0.00222 1.13614 D2 -0.59776 -0.00024 0.00000 0.00214 0.00214 -0.59561 D3 3.07783 -0.00016 0.00000 -0.00122 -0.00122 3.07661 D4 -1.64274 -0.00002 0.00000 0.00414 0.00414 -1.63860 D5 2.90876 0.00001 0.00000 0.00407 0.00407 2.91283 D6 0.30117 0.00010 0.00000 0.00070 0.00070 0.30187 D7 -1.13269 0.00031 0.00000 -0.00230 -0.00230 -1.13500 D8 0.60455 -0.00017 0.00000 -0.00579 -0.00579 0.59875 D9 -3.05930 -0.00027 0.00000 -0.00501 -0.00501 -3.06431 D10 1.64416 0.00007 0.00000 -0.00429 -0.00429 1.63987 D11 -2.90179 -0.00042 0.00000 -0.00778 -0.00778 -2.90956 D12 -0.28245 -0.00051 0.00000 -0.00699 -0.00699 -0.28944 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.17194 0.00004 0.00000 -0.00071 -0.00071 2.17123 D15 -2.09516 0.00001 0.00000 -0.00045 -0.00044 -2.09560 D16 2.09516 -0.00001 0.00000 0.00045 0.00044 2.09560 D17 -2.01609 0.00003 0.00000 -0.00027 -0.00026 -2.01635 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.17194 -0.00004 0.00000 0.00071 0.00071 -2.17123 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.01609 -0.00003 0.00000 0.00027 0.00026 2.01635 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.16367 -0.00030 0.00000 -0.00258 -0.00258 -2.16625 D24 2.10222 -0.00026 0.00000 -0.00229 -0.00228 2.09994 D25 -2.10222 0.00026 0.00000 0.00229 0.00228 -2.09994 D26 2.01730 -0.00003 0.00000 -0.00030 -0.00030 2.01700 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.16367 0.00030 0.00000 0.00258 0.00258 2.16625 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01730 0.00003 0.00000 0.00030 0.00030 -2.01700 D31 1.13269 -0.00031 0.00000 0.00230 0.00230 1.13500 D32 -1.64416 -0.00007 0.00000 0.00429 0.00429 -1.63987 D33 3.05930 0.00027 0.00000 0.00501 0.00501 3.06431 D34 0.28245 0.00051 0.00000 0.00699 0.00699 0.28944 D35 -0.60455 0.00017 0.00000 0.00579 0.00579 -0.59875 D36 2.90179 0.00042 0.00000 0.00778 0.00778 2.90956 D37 -1.13392 0.00027 0.00000 -0.00222 -0.00222 -1.13614 D38 -3.07783 0.00016 0.00000 0.00122 0.00122 -3.07661 D39 0.59776 0.00024 0.00000 -0.00214 -0.00214 0.59561 D40 1.64274 0.00002 0.00000 -0.00414 -0.00414 1.63860 D41 -0.30117 -0.00010 0.00000 -0.00070 -0.00070 -0.30187 D42 -2.90876 -0.00001 0.00000 -0.00407 -0.00407 -2.91283 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.009992 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-1.819768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415602 -0.557482 -1.426897 2 6 0 -0.687105 -1.060772 -2.488204 3 6 0 -0.871273 0.354672 -0.544215 4 6 0 0.688426 -0.760292 0.411761 5 6 0 0.603402 -2.000783 -0.189402 6 6 0 0.867831 -2.172330 -1.535147 7 1 0 -2.268503 -1.123918 -1.094553 8 1 0 0.028340 -0.422847 -2.973220 9 1 0 -1.119104 -1.813317 -3.120993 10 1 0 -0.168581 1.079351 -0.911298 11 1 0 -1.439610 0.671584 0.310139 12 1 0 0.407607 -0.648915 1.442343 13 1 0 1.433885 -0.066186 0.070892 14 1 0 0.009448 -2.752331 0.301658 15 1 0 0.734647 -3.138486 -1.984786 16 1 0 1.623408 -1.563094 -1.995565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382165 0.000000 3 C 1.381103 2.411741 0.000000 4 C 2.801559 3.223689 2.142358 0.000000 5 C 2.773245 2.798843 2.801559 1.381103 0.000000 6 C 2.798843 2.135815 3.223689 2.411741 1.382165 7 H 1.076450 2.108808 2.107452 3.338359 3.136245 8 H 2.119956 1.074268 2.704423 3.465210 3.251188 9 H 2.129553 1.073951 3.376594 4.105652 3.405348 10 H 2.121349 2.708436 1.074097 2.422650 3.256427 11 H 2.128021 3.376099 1.073947 2.566931 3.400733 12 H 3.400733 4.100880 2.566931 1.073947 2.128021 13 H 3.256427 3.469405 2.422650 1.074097 2.121349 14 H 3.136245 3.336148 3.338359 2.107452 1.076450 15 H 3.405348 2.567432 4.105652 3.376594 2.129553 16 H 3.251188 2.415262 3.465210 2.704423 2.119956 6 7 8 9 10 6 C 0.000000 7 H 3.336148 0.000000 8 H 2.415262 3.048997 0.000000 9 H 2.567432 2.429579 1.808832 0.000000 10 H 3.469405 3.049205 2.558691 3.762150 0.000000 11 H 4.100880 2.425706 3.759402 4.248544 1.809336 12 H 3.376099 3.717934 4.437583 4.950829 2.976327 13 H 2.708436 4.023026 3.371851 4.445036 2.201102 14 H 2.108808 3.128928 4.018915 3.724233 4.023026 15 H 1.073951 3.724233 2.974991 2.546259 4.445036 16 H 1.074268 4.018915 2.190940 2.974991 3.371851 11 12 13 14 15 11 H 0.000000 12 H 2.537285 0.000000 13 H 2.976327 1.809336 0.000000 14 H 3.717934 2.425706 3.049205 0.000000 15 H 4.950829 4.248544 3.762150 2.429579 0.000000 16 H 4.437583 3.759402 2.558691 3.048997 1.808832 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415912 0.000032 1.386623 2 6 0 0.179278 1.206080 1.067907 3 6 0 0.179278 -1.205658 1.071179 4 6 0 0.179278 -1.205658 -1.071179 5 6 0 -0.415912 0.000032 -1.386623 6 6 0 0.179278 1.206080 -1.067907 7 1 0 -1.477570 -0.000303 1.564464 8 1 0 1.250827 1.277303 1.095470 9 1 0 -0.337112 2.125099 1.273129 10 1 0 1.250299 -1.281383 1.100551 11 1 0 -0.342303 -2.123440 1.268642 12 1 0 -0.342303 -2.123440 -1.268642 13 1 0 1.250299 -1.281383 -1.100551 14 1 0 -1.477570 -0.000303 -1.564464 15 1 0 -0.337112 2.125099 -1.273129 16 1 0 1.250827 1.277303 -1.095470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347309 3.7653684 2.3844724 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9067672821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000178 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602783393 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148965 0.001597029 -0.000436418 2 6 0.000371377 -0.000607482 0.000401732 3 6 -0.001033667 -0.000668356 -0.000005464 4 6 -0.000440847 -0.001092139 0.000357890 5 6 0.001502709 0.000416316 0.000575932 6 6 -0.000743663 0.000189613 -0.000281702 7 1 0.000352165 -0.000170051 0.000086897 8 1 -0.000152176 0.000061385 -0.000147135 9 1 -0.000129407 0.000126884 -0.000012440 10 1 0.000234404 -0.000180999 -0.000010142 11 1 -0.000200776 0.000347029 -0.000310397 12 1 0.000476706 -0.000137275 0.000104848 13 1 -0.000144646 0.000089968 -0.000242470 14 1 -0.000206471 0.000229295 -0.000255504 15 1 0.000112005 -0.000045692 0.000135528 16 1 0.000151253 -0.000155525 0.000038844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597029 RMS 0.000480176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941293 RMS 0.000224316 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22465 0.00584 0.01210 0.01404 0.01561 Eigenvalues --- 0.01980 0.04001 0.04082 0.05268 0.06264 Eigenvalues --- 0.06277 0.06413 0.06589 0.06765 0.07321 Eigenvalues --- 0.07866 0.08101 0.08271 0.08294 0.08664 Eigenvalues --- 0.09684 0.10057 0.14996 0.15011 0.15879 Eigenvalues --- 0.18174 0.19222 0.27233 0.34423 0.34435 Eigenvalues --- 0.34435 0.34440 0.34441 0.34441 0.34484 Eigenvalues --- 0.34501 0.34597 0.37113 0.38503 0.40695 Eigenvalues --- 0.41612 0.470041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R7 R10 R2 R1 1 0.60709 -0.55713 0.17528 0.17528 -0.17450 R13 D6 D41 A4 A25 1 -0.17450 -0.14098 0.14098 -0.10904 -0.10904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 -0.17450 -0.00084 -0.22465 2 R2 -0.05289 0.17528 0.00000 0.00584 3 R3 0.00006 -0.01861 -0.00034 0.01210 4 R4 -0.58179 0.60709 0.00000 0.01404 5 R5 0.00306 0.00242 0.00025 0.01561 6 R6 0.00416 0.00373 0.00000 0.01980 7 R7 0.58418 -0.55713 -0.00027 0.04001 8 R8 -0.00292 0.00347 0.00000 0.04082 9 R9 -0.00401 0.00668 0.00000 0.05268 10 R10 -0.05289 0.17528 0.00000 0.06264 11 R11 -0.00401 0.00668 0.00002 0.06277 12 R12 -0.00292 0.00347 0.00000 0.06413 13 R13 0.05316 -0.17450 0.00000 0.06589 14 R14 0.00006 -0.01861 0.00007 0.06765 15 R15 0.00416 0.00373 -0.00009 0.07321 16 R16 0.00306 0.00242 0.00000 0.07866 17 A1 0.00019 0.04630 0.00015 0.08101 18 A2 -0.00693 -0.01824 0.00000 0.08271 19 A3 0.00698 -0.01470 0.00001 0.08294 20 A4 0.10915 -0.10904 0.00000 0.08664 21 A5 -0.01438 0.02720 -0.00005 0.09684 22 A6 -0.04435 0.03910 0.00000 0.10057 23 A7 0.00078 -0.05563 0.00000 0.14996 24 A8 0.04281 0.00677 0.00002 0.15011 25 A9 -0.02089 0.01489 0.00000 0.15879 26 A10 -0.11068 0.08843 -0.00056 0.18174 27 A11 0.01408 -0.00056 0.00000 0.19222 28 A12 0.04347 -0.04815 0.00100 0.27233 29 A13 0.00105 0.02989 0.00000 0.34423 30 A14 -0.04276 -0.00228 0.00000 0.34435 31 A15 0.02058 -0.00932 0.00000 0.34435 32 A16 -0.11068 0.08843 -0.00001 0.34440 33 A17 -0.04276 -0.00228 0.00000 0.34441 34 A18 0.00105 0.02989 0.00000 0.34441 35 A19 0.04347 -0.04815 0.00003 0.34484 36 A20 0.01408 -0.00056 -0.00007 0.34501 37 A21 0.02058 -0.00932 0.00000 0.34597 38 A22 0.00019 0.04630 -0.00045 0.37113 39 A23 0.00698 -0.01470 0.00000 0.38503 40 A24 -0.00693 -0.01824 0.00000 0.40695 41 A25 0.10915 -0.10904 0.00061 0.41612 42 A26 0.04281 0.00677 -0.00124 0.47004 43 A27 0.00078 -0.05563 0.000001000.00000 44 A28 -0.04435 0.03910 0.000001000.00000 45 A29 -0.01438 0.02720 0.000001000.00000 46 A30 -0.02089 0.01489 0.000001000.00000 47 D1 0.05725 -0.05393 0.000001000.00000 48 D2 -0.00389 0.06805 0.000001000.00000 49 D3 0.16630 -0.10365 0.000001000.00000 50 D4 0.05514 -0.09126 0.000001000.00000 51 D5 -0.00600 0.03073 0.000001000.00000 52 D6 0.16419 -0.14098 0.000001000.00000 53 D7 0.05424 -0.04627 0.000001000.00000 54 D8 -0.00636 0.04222 0.000001000.00000 55 D9 0.16415 -0.08265 0.000001000.00000 56 D10 0.05355 -0.00968 0.000001000.00000 57 D11 -0.00704 0.07882 0.000001000.00000 58 D12 0.16346 -0.04605 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01258 0.00252 0.000001000.00000 61 D15 -0.00347 0.00594 0.000001000.00000 62 D16 0.00347 -0.00594 0.000001000.00000 63 D17 0.01606 -0.00342 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01258 -0.00252 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.01606 0.00342 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01246 0.01972 0.000001000.00000 70 D24 -0.00373 0.02295 0.000001000.00000 71 D25 0.00373 -0.02295 0.000001000.00000 72 D26 0.01619 -0.00323 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01246 -0.01972 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01619 0.00323 0.000001000.00000 77 D31 -0.05424 0.04627 0.000001000.00000 78 D32 -0.05355 0.00968 0.000001000.00000 79 D33 -0.16415 0.08265 0.000001000.00000 80 D34 -0.16346 0.04605 0.000001000.00000 81 D35 0.00636 -0.04222 0.000001000.00000 82 D36 0.00704 -0.07882 0.000001000.00000 83 D37 -0.05725 0.05393 0.000001000.00000 84 D38 -0.16630 0.10365 0.000001000.00000 85 D39 0.00389 -0.06805 0.000001000.00000 86 D40 -0.05514 0.09126 0.000001000.00000 87 D41 -0.16419 0.14098 0.000001000.00000 88 D42 0.00600 -0.03073 0.000001000.00000 RFO step: Lambda0=3.149198351D-06 Lambda=-2.60914882D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265877 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 ClnCor: largest displacement from symmetrization is 2.73D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61191 0.00002 0.00000 -0.00154 -0.00155 2.61037 R2 2.60991 -0.00072 0.00000 -0.00079 -0.00079 2.60912 R3 2.03420 -0.00016 0.00000 0.00021 0.00021 2.03441 R4 4.03610 0.00003 0.00000 0.00988 0.00988 4.04598 R5 2.03007 0.00000 0.00000 0.00008 0.00008 2.03015 R6 2.02947 -0.00003 0.00000 -0.00025 -0.00025 2.02923 R7 4.04847 0.00094 0.00000 0.00363 0.00363 4.05210 R8 2.02975 0.00003 0.00000 0.00034 0.00034 2.03009 R9 2.02946 -0.00004 0.00000 -0.00028 -0.00028 2.02918 R10 2.60991 -0.00072 0.00000 -0.00079 -0.00079 2.60912 R11 2.02946 -0.00004 0.00000 -0.00028 -0.00028 2.02918 R12 2.02975 0.00003 0.00000 0.00034 0.00034 2.03009 R13 2.61191 0.00002 0.00000 -0.00154 -0.00155 2.61037 R14 2.03420 -0.00016 0.00000 0.00021 0.00021 2.03441 R15 2.02947 -0.00003 0.00000 -0.00025 -0.00025 2.02923 R16 2.03007 0.00000 0.00000 0.00008 0.00008 2.03015 A1 2.12176 0.00031 0.00000 -0.00001 -0.00001 2.12175 A2 2.05225 -0.00020 0.00000 -0.00124 -0.00124 2.05102 A3 2.05160 -0.00018 0.00000 -0.00026 -0.00026 2.05134 A4 1.80348 0.00015 0.00000 -0.00110 -0.00110 1.80239 A5 2.07312 0.00000 0.00000 0.00129 0.00129 2.07441 A6 2.08929 -0.00013 0.00000 -0.00041 -0.00041 2.08888 A7 1.59646 -0.00005 0.00000 -0.00021 -0.00021 1.59625 A8 1.76307 0.00017 0.00000 -0.00224 -0.00224 1.76083 A9 2.00201 0.00000 0.00000 0.00102 0.00102 2.00304 A10 1.80123 0.00004 0.00000 0.00006 0.00006 1.80129 A11 2.07718 -0.00005 0.00000 -0.00121 -0.00122 2.07597 A12 2.08835 -0.00004 0.00000 0.00089 0.00089 2.08924 A13 1.59815 -0.00030 0.00000 -0.00378 -0.00379 1.59436 A14 1.75572 0.00040 0.00000 0.00383 0.00383 1.75954 A15 2.00314 0.00002 0.00000 0.00014 0.00014 2.00328 A16 1.80123 0.00004 0.00000 0.00006 0.00006 1.80129 A17 1.75572 0.00040 0.00000 0.00383 0.00383 1.75954 A18 1.59815 -0.00030 0.00000 -0.00378 -0.00379 1.59436 A19 2.08835 -0.00004 0.00000 0.00089 0.00089 2.08924 A20 2.07718 -0.00005 0.00000 -0.00121 -0.00122 2.07597 A21 2.00314 0.00002 0.00000 0.00014 0.00014 2.00328 A22 2.12176 0.00031 0.00000 -0.00001 -0.00001 2.12175 A23 2.05160 -0.00018 0.00000 -0.00026 -0.00026 2.05134 A24 2.05225 -0.00020 0.00000 -0.00124 -0.00124 2.05102 A25 1.80348 0.00015 0.00000 -0.00110 -0.00110 1.80239 A26 1.76307 0.00017 0.00000 -0.00224 -0.00224 1.76083 A27 1.59646 -0.00005 0.00000 -0.00021 -0.00021 1.59625 A28 2.08929 -0.00013 0.00000 -0.00041 -0.00041 2.08888 A29 2.07312 0.00000 0.00000 0.00129 0.00129 2.07441 A30 2.00201 0.00000 0.00000 0.00102 0.00102 2.00304 D1 1.13614 -0.00033 0.00000 0.00079 0.00079 1.13693 D2 -0.59561 -0.00035 0.00000 0.00127 0.00127 -0.59435 D3 3.07661 -0.00007 0.00000 -0.00296 -0.00296 3.07365 D4 -1.63860 -0.00006 0.00000 0.00545 0.00545 -1.63315 D5 2.91283 -0.00008 0.00000 0.00593 0.00593 2.91876 D6 0.30187 0.00020 0.00000 0.00170 0.00169 0.30357 D7 -1.13500 0.00039 0.00000 -0.00137 -0.00137 -1.13637 D8 0.59875 0.00003 0.00000 -0.00624 -0.00624 0.59252 D9 -3.06431 -0.00012 0.00000 -0.00658 -0.00658 -3.07089 D10 1.63987 0.00011 0.00000 -0.00623 -0.00623 1.63364 D11 -2.90956 -0.00025 0.00000 -0.01109 -0.01109 -2.92065 D12 -0.28944 -0.00040 0.00000 -0.01144 -0.01144 -0.30088 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.17123 -0.00001 0.00000 -0.00183 -0.00183 2.16940 D15 -2.09560 -0.00001 0.00000 -0.00110 -0.00110 -2.09670 D16 2.09560 0.00001 0.00000 0.00110 0.00110 2.09670 D17 -2.01635 0.00000 0.00000 -0.00073 -0.00073 -2.01708 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.17123 0.00001 0.00000 0.00183 0.00183 -2.16940 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.01635 0.00000 0.00000 0.00073 0.00073 2.01708 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.16625 -0.00014 0.00000 -0.00258 -0.00258 -2.16883 D24 2.09994 -0.00014 0.00000 -0.00234 -0.00234 2.09760 D25 -2.09994 0.00014 0.00000 0.00234 0.00234 -2.09760 D26 2.01700 0.00000 0.00000 -0.00023 -0.00024 2.01676 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.16625 0.00014 0.00000 0.00258 0.00258 2.16883 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01700 0.00000 0.00000 0.00023 0.00024 -2.01676 D31 1.13500 -0.00039 0.00000 0.00137 0.00137 1.13637 D32 -1.63987 -0.00011 0.00000 0.00623 0.00623 -1.63364 D33 3.06431 0.00012 0.00000 0.00658 0.00658 3.07089 D34 0.28944 0.00040 0.00000 0.01144 0.01144 0.30088 D35 -0.59875 -0.00003 0.00000 0.00624 0.00624 -0.59252 D36 2.90956 0.00025 0.00000 0.01109 0.01109 2.92065 D37 -1.13614 0.00033 0.00000 -0.00079 -0.00079 -1.13693 D38 -3.07661 0.00007 0.00000 0.00296 0.00296 -3.07365 D39 0.59561 0.00035 0.00000 -0.00127 -0.00127 0.59435 D40 1.63860 0.00006 0.00000 -0.00545 -0.00545 1.63315 D41 -0.30187 -0.00020 0.00000 -0.00170 -0.00169 -0.30357 D42 -2.91283 0.00008 0.00000 -0.00593 -0.00593 -2.91876 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.008715 0.001800 NO RMS Displacement 0.002659 0.001200 NO Predicted change in Energy=-1.148343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416425 -0.557078 -1.427213 2 6 0 -0.688564 -1.058344 -2.488849 3 6 0 -0.872592 0.354561 -0.544345 4 6 0 0.688505 -0.761402 0.412488 5 6 0 0.603962 -2.001369 -0.188869 6 6 0 0.870177 -2.172623 -1.533460 7 1 0 -2.265753 -1.127905 -1.092872 8 1 0 0.027083 -0.420605 -2.973906 9 1 0 -1.119496 -1.812632 -3.120068 10 1 0 -0.166503 1.076215 -0.911399 11 1 0 -1.442234 0.675238 0.307545 12 1 0 0.412219 -0.650434 1.444183 13 1 0 1.431449 -0.066095 0.068024 14 1 0 0.005170 -2.751293 0.299030 15 1 0 0.734589 -3.138040 -1.983656 16 1 0 1.625628 -1.563338 -1.994120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381348 0.000000 3 C 1.380686 2.410655 0.000000 4 C 2.803030 3.225251 2.144278 0.000000 5 C 2.775146 2.801754 2.803030 1.380686 0.000000 6 C 2.801754 2.141041 3.225251 2.410655 1.381348 7 H 1.076561 2.107395 2.107009 3.335877 3.132958 8 H 2.120048 1.074310 2.704267 3.467173 3.253926 9 H 2.128460 1.073820 3.375209 4.105229 3.405563 10 H 2.120381 2.705039 1.074278 2.420858 3.253796 11 H 2.128063 3.375373 1.073798 2.571964 3.405520 12 H 3.405520 4.104492 2.571964 1.073798 2.128063 13 H 3.253796 3.466498 2.420858 1.074278 2.120381 14 H 3.132958 3.334608 3.335877 2.107009 1.076561 15 H 3.405563 2.570159 4.105229 3.375209 2.128460 16 H 3.253926 2.419764 3.467173 2.704267 2.120048 6 7 8 9 10 6 C 0.000000 7 H 3.334608 0.000000 8 H 2.419764 3.048878 0.000000 9 H 2.570159 2.427402 1.809349 0.000000 10 H 3.466498 3.049250 2.555755 3.759235 0.000000 11 H 4.104492 2.427071 3.758681 4.247609 1.809446 12 H 3.375373 3.719699 4.440795 4.952701 2.977415 13 H 2.705039 4.018012 3.369163 4.440906 2.194901 14 H 2.107395 3.119274 4.018046 3.719703 4.018012 15 H 1.073820 3.719703 2.977518 2.546717 4.440906 16 H 1.074310 4.018046 2.195715 2.977518 3.369163 11 12 13 14 15 11 H 0.000000 12 H 2.547224 0.000000 13 H 2.977415 1.809446 0.000000 14 H 3.719699 2.427071 3.049250 0.000000 15 H 4.952701 4.247609 3.759235 2.427402 0.000000 16 H 4.440795 3.758681 2.555755 3.048878 1.809349 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416026 -0.000087 1.387573 2 6 0 0.179275 1.205407 1.070520 3 6 0 0.179275 -1.205248 1.072139 4 6 0 0.179275 -1.205248 -1.072139 5 6 0 -0.416026 -0.000087 -1.387573 6 6 0 0.179275 1.205407 -1.070520 7 1 0 -1.478748 0.000069 1.559637 8 1 0 1.250812 1.277534 1.097858 9 1 0 -0.338719 2.123900 1.273359 10 1 0 1.250773 -1.278220 1.097451 11 1 0 -0.339262 -2.123709 1.273612 12 1 0 -0.339262 -2.123709 -1.273612 13 1 0 1.250773 -1.278220 -1.097451 14 1 0 -1.478748 0.000069 -1.559637 15 1 0 -0.338719 2.123900 -1.273359 16 1 0 1.250812 1.277534 -1.097858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378351 3.7583851 2.3827406 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8778381311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000200 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602791873 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094717 0.000705926 -0.000151378 2 6 0.000516048 -0.000798963 0.000108468 3 6 -0.000283573 -0.000175142 0.000323465 4 6 -0.000325856 -0.000144915 0.000297549 5 6 0.000638985 0.000181432 0.000298325 6 6 -0.000706910 0.000075279 -0.000641112 7 1 0.000108454 0.000181004 -0.000092345 8 1 -0.000160025 -0.000006325 -0.000095672 9 1 -0.000078723 0.000099402 -0.000148436 10 1 -0.000135561 -0.000020704 -0.000022455 11 1 -0.000089177 0.000170123 -0.000054820 12 1 0.000169891 -0.000015074 0.000103969 13 1 0.000007041 -0.000122645 0.000064949 14 1 0.000190649 0.000122246 -0.000041965 15 1 0.000176497 -0.000083044 0.000007994 16 1 0.000066978 -0.000168600 0.000043464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798963 RMS 0.000277453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472533 RMS 0.000159791 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21813 0.00584 0.01406 0.01509 0.01983 Eigenvalues --- 0.02679 0.03716 0.04076 0.05261 0.06194 Eigenvalues --- 0.06273 0.06412 0.06581 0.06605 0.07289 Eigenvalues --- 0.07823 0.07862 0.08271 0.08273 0.08669 Eigenvalues --- 0.09699 0.10038 0.14823 0.14974 0.15047 Eigenvalues --- 0.15869 0.19219 0.23638 0.34421 0.34435 Eigenvalues --- 0.34435 0.34439 0.34441 0.34441 0.34490 Eigenvalues --- 0.34495 0.34597 0.36337 0.38512 0.40698 Eigenvalues --- 0.40763 0.450301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R4 R10 R2 R1 1 0.62094 -0.55586 -0.17952 -0.17952 0.17343 R13 D41 D6 A4 A25 1 0.17343 -0.11947 0.11947 0.10772 0.10772 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05309 0.17343 0.00051 -0.21813 2 R2 -0.05299 -0.17952 0.00000 0.00584 3 R3 0.00002 0.01851 0.00000 0.01406 4 R4 -0.58251 -0.55586 0.00019 0.01509 5 R5 0.00302 -0.00254 0.00000 0.01983 6 R6 0.00411 -0.00408 -0.00004 0.02679 7 R7 0.58336 0.62094 -0.00011 0.03716 8 R8 -0.00297 -0.00340 0.00000 0.04076 9 R9 -0.00406 -0.00714 0.00000 0.05261 10 R10 -0.05299 -0.17952 -0.00004 0.06194 11 R11 -0.00406 -0.00714 0.00000 0.06273 12 R12 -0.00297 -0.00340 0.00000 0.06412 13 R13 0.05309 0.17343 0.00000 0.06581 14 R14 0.00002 0.01851 0.00022 0.06605 15 R15 0.00411 -0.00408 -0.00002 0.07289 16 R16 0.00302 -0.00254 0.00015 0.07823 17 A1 0.00005 -0.03199 0.00000 0.07862 18 A2 -0.00691 0.01239 0.00008 0.08271 19 A3 0.00694 0.01030 0.00000 0.08273 20 A4 0.10968 0.10772 0.00000 0.08669 21 A5 -0.01420 -0.01952 0.00003 0.09699 22 A6 -0.04403 -0.04065 0.00001 0.10038 23 A7 0.00021 0.04357 0.00043 0.14823 24 A8 0.04277 -0.01143 0.00000 0.14974 25 A9 -0.02075 -0.01120 0.00022 0.15047 26 A10 -0.11022 -0.09208 0.00000 0.15869 27 A11 0.01388 -0.00209 0.00000 0.19219 28 A12 0.04379 0.05254 0.00094 0.23638 29 A13 0.00042 -0.04803 -0.00001 0.34421 30 A14 -0.04266 0.01927 0.00000 0.34435 31 A15 0.02054 0.00944 0.00000 0.34435 32 A16 -0.11022 -0.09208 -0.00002 0.34439 33 A17 -0.04266 0.01927 0.00000 0.34441 34 A18 0.00042 -0.04803 0.00000 0.34441 35 A19 0.04379 0.05254 -0.00012 0.34490 36 A20 0.01388 -0.00209 0.00011 0.34495 37 A21 0.02054 0.00944 0.00000 0.34597 38 A22 0.00005 -0.03199 -0.00057 0.36337 39 A23 0.00694 0.01030 0.00000 0.38512 40 A24 -0.00691 0.01239 0.00000 0.40698 41 A25 0.10968 0.10772 -0.00033 0.40763 42 A26 0.04277 -0.01143 0.00051 0.45030 43 A27 0.00021 0.04357 0.000001000.00000 44 A28 -0.04403 -0.04065 0.000001000.00000 45 A29 -0.01420 -0.01952 0.000001000.00000 46 A30 -0.02075 -0.01120 0.000001000.00000 47 D1 0.05632 0.05185 0.000001000.00000 48 D2 -0.00468 -0.05775 0.000001000.00000 49 D3 0.16565 0.09398 0.000001000.00000 50 D4 0.05466 0.07734 0.000001000.00000 51 D5 -0.00634 -0.03226 0.000001000.00000 52 D6 0.16399 0.11947 0.000001000.00000 53 D7 0.05525 0.04955 0.000001000.00000 54 D8 -0.00557 -0.06321 0.000001000.00000 55 D9 0.16490 0.06543 0.000001000.00000 56 D10 0.05410 0.02448 0.000001000.00000 57 D11 -0.00672 -0.08829 0.000001000.00000 58 D12 0.16375 0.04035 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01256 -0.00708 0.000001000.00000 61 D15 -0.00353 -0.01012 0.000001000.00000 62 D16 0.00353 0.01012 0.000001000.00000 63 D17 0.01608 0.00304 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01256 0.00708 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.01608 -0.00304 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01264 -0.02972 0.000001000.00000 70 D24 -0.00350 -0.03095 0.000001000.00000 71 D25 0.00350 0.03095 0.000001000.00000 72 D26 0.01613 0.00123 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01264 0.02972 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01613 -0.00123 0.000001000.00000 77 D31 -0.05525 -0.04955 0.000001000.00000 78 D32 -0.05410 -0.02448 0.000001000.00000 79 D33 -0.16490 -0.06543 0.000001000.00000 80 D34 -0.16375 -0.04035 0.000001000.00000 81 D35 0.00557 0.06321 0.000001000.00000 82 D36 0.00672 0.08829 0.000001000.00000 83 D37 -0.05632 -0.05185 0.000001000.00000 84 D38 -0.16565 -0.09398 0.000001000.00000 85 D39 0.00468 0.05775 0.000001000.00000 86 D40 -0.05466 -0.07734 0.000001000.00000 87 D41 -0.16399 -0.11947 0.000001000.00000 88 D42 0.00634 0.03226 0.000001000.00000 RFO step: Lambda0=1.194305994D-06 Lambda=-1.11305455D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198308 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 0.00047 0.00000 0.00041 0.00041 2.61078 R2 2.60912 0.00004 0.00000 0.00064 0.00064 2.60976 R3 2.03441 -0.00021 0.00000 -0.00022 -0.00022 2.03419 R4 4.04598 -0.00015 0.00000 0.00046 0.00046 4.04644 R5 2.03015 -0.00007 0.00000 -0.00016 -0.00016 2.02999 R6 2.02923 0.00005 0.00000 0.00011 0.00011 2.02933 R7 4.05210 0.00045 0.00000 -0.00039 -0.00039 4.05171 R8 2.03009 -0.00010 0.00000 -0.00019 -0.00019 2.02990 R9 2.02918 0.00005 0.00000 0.00014 0.00014 2.02932 R10 2.60912 0.00004 0.00000 0.00064 0.00064 2.60976 R11 2.02918 0.00005 0.00000 0.00014 0.00014 2.02932 R12 2.03009 -0.00010 0.00000 -0.00019 -0.00019 2.02990 R13 2.61037 0.00047 0.00000 0.00041 0.00041 2.61078 R14 2.03441 -0.00021 0.00000 -0.00022 -0.00022 2.03419 R15 2.02923 0.00005 0.00000 0.00011 0.00011 2.02933 R16 2.03015 -0.00007 0.00000 -0.00016 -0.00016 2.02999 A1 2.12175 0.00047 0.00000 0.00176 0.00176 2.12351 A2 2.05102 -0.00022 0.00000 -0.00034 -0.00034 2.05067 A3 2.05134 -0.00026 0.00000 -0.00054 -0.00054 2.05080 A4 1.80239 0.00003 0.00000 0.00044 0.00044 1.80283 A5 2.07441 -0.00001 0.00000 0.00019 0.00019 2.07460 A6 2.08888 -0.00003 0.00000 -0.00007 -0.00007 2.08881 A7 1.59625 -0.00003 0.00000 -0.00100 -0.00100 1.59524 A8 1.76083 0.00019 0.00000 0.00114 0.00114 1.76197 A9 2.00304 -0.00005 0.00000 -0.00045 -0.00045 2.00258 A10 1.80129 -0.00005 0.00000 0.00059 0.00059 1.80188 A11 2.07597 -0.00005 0.00000 -0.00040 -0.00040 2.07556 A12 2.08924 0.00001 0.00000 0.00002 0.00002 2.08925 A13 1.59436 -0.00005 0.00000 -0.00056 -0.00056 1.59380 A14 1.75954 0.00024 0.00000 0.00155 0.00155 1.76109 A15 2.00328 -0.00003 0.00000 -0.00045 -0.00045 2.00283 A16 1.80129 -0.00005 0.00000 0.00059 0.00059 1.80188 A17 1.75954 0.00024 0.00000 0.00155 0.00155 1.76109 A18 1.59436 -0.00005 0.00000 -0.00056 -0.00056 1.59380 A19 2.08924 0.00001 0.00000 0.00002 0.00002 2.08925 A20 2.07597 -0.00005 0.00000 -0.00040 -0.00040 2.07556 A21 2.00328 -0.00003 0.00000 -0.00045 -0.00045 2.00283 A22 2.12175 0.00047 0.00000 0.00176 0.00176 2.12351 A23 2.05134 -0.00026 0.00000 -0.00054 -0.00054 2.05080 A24 2.05102 -0.00022 0.00000 -0.00034 -0.00034 2.05067 A25 1.80239 0.00003 0.00000 0.00044 0.00044 1.80283 A26 1.76083 0.00019 0.00000 0.00114 0.00114 1.76197 A27 1.59625 -0.00003 0.00000 -0.00100 -0.00100 1.59524 A28 2.08888 -0.00003 0.00000 -0.00007 -0.00007 2.08881 A29 2.07441 -0.00001 0.00000 0.00019 0.00019 2.07460 A30 2.00304 -0.00005 0.00000 -0.00045 -0.00045 2.00258 D1 1.13693 -0.00022 0.00000 -0.00207 -0.00207 1.13486 D2 -0.59435 -0.00020 0.00000 -0.00121 -0.00121 -0.59555 D3 3.07365 0.00002 0.00000 -0.00038 -0.00038 3.07327 D4 -1.63315 -0.00012 0.00000 -0.00460 -0.00460 -1.63776 D5 2.91876 -0.00010 0.00000 -0.00374 -0.00374 2.91502 D6 0.30357 0.00012 0.00000 -0.00291 -0.00291 0.30066 D7 -1.13637 0.00026 0.00000 0.00199 0.00199 -1.13438 D8 0.59252 0.00015 0.00000 0.00155 0.00155 0.59407 D9 -3.07089 -0.00001 0.00000 -0.00035 -0.00035 -3.07124 D10 1.63364 0.00017 0.00000 0.00457 0.00457 1.63821 D11 -2.92065 0.00006 0.00000 0.00412 0.00412 -2.91653 D12 -0.30088 -0.00010 0.00000 0.00223 0.00223 -0.29865 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.16940 0.00005 0.00000 0.00057 0.00057 2.16998 D15 -2.09670 0.00002 0.00000 0.00002 0.00002 -2.09668 D16 2.09670 -0.00002 0.00000 -0.00002 -0.00002 2.09668 D17 -2.01708 0.00004 0.00000 0.00055 0.00055 -2.01653 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.16940 -0.00005 0.00000 -0.00057 -0.00057 -2.16998 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.01708 -0.00004 0.00000 -0.00055 -0.00055 2.01653 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.16883 -0.00009 0.00000 -0.00089 -0.00089 -2.16972 D24 2.09760 -0.00008 0.00000 -0.00048 -0.00048 2.09712 D25 -2.09760 0.00008 0.00000 0.00048 0.00048 -2.09712 D26 2.01676 -0.00001 0.00000 -0.00041 -0.00041 2.01635 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.16883 0.00009 0.00000 0.00089 0.00089 2.16972 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01676 0.00001 0.00000 0.00041 0.00041 -2.01635 D31 1.13637 -0.00026 0.00000 -0.00199 -0.00199 1.13438 D32 -1.63364 -0.00017 0.00000 -0.00457 -0.00457 -1.63821 D33 3.07089 0.00001 0.00000 0.00035 0.00035 3.07124 D34 0.30088 0.00010 0.00000 -0.00223 -0.00223 0.29865 D35 -0.59252 -0.00015 0.00000 -0.00155 -0.00155 -0.59407 D36 2.92065 -0.00006 0.00000 -0.00412 -0.00412 2.91653 D37 -1.13693 0.00022 0.00000 0.00207 0.00207 -1.13486 D38 -3.07365 -0.00002 0.00000 0.00038 0.00038 -3.07327 D39 0.59435 0.00020 0.00000 0.00121 0.00121 0.59555 D40 1.63315 0.00012 0.00000 0.00460 0.00460 1.63776 D41 -0.30357 -0.00012 0.00000 0.00291 0.00291 -0.30066 D42 -2.91876 0.00010 0.00000 0.00374 0.00374 -2.91502 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.009604 0.001800 NO RMS Displacement 0.001983 0.001200 NO Predicted change in Energy=-4.969049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416222 -0.556004 -1.428003 2 6 0 -0.688774 -1.058904 -2.489430 3 6 0 -0.872867 0.354770 -0.543422 4 6 0 0.688080 -0.761086 0.413319 5 6 0 0.605277 -2.001090 -0.188978 6 6 0 0.870144 -2.173309 -1.533933 7 1 0 -2.268179 -1.124006 -1.095922 8 1 0 0.027655 -0.422530 -2.974942 9 1 0 -1.120935 -1.812574 -3.120642 10 1 0 -0.166507 1.076539 -0.909429 11 1 0 -1.443860 0.675879 0.307493 12 1 0 0.412836 -0.651397 1.445506 13 1 0 1.430416 -0.065034 0.069363 14 1 0 0.010252 -2.752761 0.300581 15 1 0 0.735092 -3.139370 -1.983039 16 1 0 1.624808 -1.564268 -1.996009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381564 0.000000 3 C 1.381024 2.412325 0.000000 4 C 2.803679 3.226512 2.144071 0.000000 5 C 2.776673 2.802564 2.803679 1.381024 0.000000 6 C 2.802564 2.141284 3.226512 2.412325 1.381564 7 H 1.076445 2.107279 2.106877 3.339010 3.138244 8 H 2.120287 1.074227 2.706922 3.468587 3.253781 9 H 2.128659 1.073876 3.376534 4.106951 3.407345 10 H 2.120355 2.707265 1.074177 2.420093 3.253691 11 H 2.128437 3.376745 1.073871 2.573176 3.407581 12 H 3.407581 4.106499 2.573176 1.073871 2.128437 13 H 3.253691 3.467876 2.420093 1.074177 2.120355 14 H 3.138244 3.337957 3.339010 2.106877 1.076445 15 H 3.407345 2.571413 4.106951 3.376534 2.128659 16 H 3.253781 2.418991 3.468587 2.706922 2.120287 6 7 8 9 10 6 C 0.000000 7 H 3.337957 0.000000 8 H 2.418991 3.048546 0.000000 9 H 2.571413 2.426887 1.809063 0.000000 10 H 3.467876 3.048640 2.559542 3.761299 0.000000 11 H 4.106499 2.426656 3.761148 4.248386 1.809160 12 H 3.376745 3.724253 4.443096 4.954845 2.977771 13 H 2.707265 4.019815 3.370954 4.442906 2.193487 14 H 2.107279 3.129586 4.019867 3.724017 4.019815 15 H 1.073876 3.724017 2.977509 2.549385 4.442906 16 H 1.074227 4.019867 2.193804 2.977509 3.370954 11 12 13 14 15 11 H 0.000000 12 H 2.550305 0.000000 13 H 2.977771 1.809160 0.000000 14 H 3.724253 2.426656 3.048640 0.000000 15 H 4.954845 4.248386 3.761299 2.426887 0.000000 16 H 4.443096 3.761148 2.559542 3.048546 1.809063 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415008 -0.000071 1.388337 2 6 0 0.178841 1.206217 1.070642 3 6 0 0.178841 -1.206108 1.072036 4 6 0 0.178841 -1.206108 -1.072036 5 6 0 -0.415008 -0.000071 -1.388337 6 6 0 0.178841 1.206217 -1.070642 7 1 0 -1.476892 -0.000011 1.564793 8 1 0 1.250234 1.279637 1.096902 9 1 0 -0.339667 2.124216 1.274693 10 1 0 1.250196 -1.279905 1.096744 11 1 0 -0.339914 -2.124169 1.275153 12 1 0 -0.339914 -2.124169 -1.275153 13 1 0 1.250196 -1.279905 -1.096744 14 1 0 -1.476892 -0.000011 -1.564793 15 1 0 -0.339667 2.124216 -1.274693 16 1 0 1.250234 1.279637 -1.096902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345619 3.7570093 2.3803335 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8193886208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000017 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602798269 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215740 0.000715228 -0.000200137 2 6 0.000422927 -0.000512440 0.000348462 3 6 -0.000186270 -0.000338514 0.000013204 4 6 -0.000253915 -0.000290158 -0.000028257 5 6 0.000684983 0.000071339 0.000351937 6 6 -0.000640126 0.000247492 -0.000303108 7 1 0.000133799 0.000000895 0.000017977 8 1 -0.000096150 0.000035775 -0.000078023 9 1 -0.000085028 0.000103212 -0.000075802 10 1 -0.000043629 0.000018405 -0.000029018 11 1 -0.000078392 0.000083583 -0.000087672 12 1 0.000125009 -0.000061820 0.000036998 13 1 0.000035422 -0.000038104 0.000019433 14 1 -0.000019037 0.000110151 -0.000075700 15 1 0.000132570 -0.000052340 0.000057570 16 1 0.000083578 -0.000092705 0.000032137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715228 RMS 0.000240907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337213 RMS 0.000091491 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21015 0.00584 0.01405 0.01509 0.01981 Eigenvalues --- 0.02146 0.03517 0.04070 0.05259 0.05992 Eigenvalues --- 0.06276 0.06284 0.06413 0.06584 0.07253 Eigenvalues --- 0.07592 0.07857 0.08243 0.08276 0.08676 Eigenvalues --- 0.09712 0.10041 0.12167 0.14990 0.15013 Eigenvalues --- 0.15875 0.19233 0.22195 0.34419 0.34435 Eigenvalues --- 0.34435 0.34439 0.34441 0.34441 0.34489 Eigenvalues --- 0.34506 0.34597 0.35747 0.38513 0.40392 Eigenvalues --- 0.40705 0.453741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R4 R10 R2 R1 1 0.62108 -0.55584 -0.17936 -0.17936 0.17497 R13 A4 A25 D41 D6 1 0.17497 0.11808 0.11808 -0.09386 0.09386 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05306 0.17497 0.00052 -0.21015 2 R2 -0.05298 -0.17936 0.00000 0.00584 3 R3 0.00002 0.01913 0.00000 0.01405 4 R4 -0.58269 -0.55584 0.00016 0.01509 5 R5 0.00301 -0.00274 0.00000 0.01981 6 R6 0.00411 -0.00388 -0.00023 0.02146 7 R7 0.58339 0.62108 -0.00008 0.03517 8 R8 -0.00297 -0.00327 0.00000 0.04070 9 R9 -0.00407 -0.00700 0.00000 0.05259 10 R10 -0.05298 -0.17936 0.00014 0.05992 11 R11 -0.00407 -0.00700 0.00000 0.06276 12 R12 -0.00297 -0.00327 0.00009 0.06284 13 R13 0.05306 0.17497 0.00000 0.06413 14 R14 0.00002 0.01913 0.00000 0.06584 15 R15 0.00411 -0.00388 -0.00005 0.07253 16 R16 0.00301 -0.00274 0.00010 0.07592 17 A1 0.00004 -0.02019 0.00000 0.07857 18 A2 -0.00689 0.00689 0.00003 0.08243 19 A3 0.00691 0.00676 0.00000 0.08276 20 A4 0.10973 0.11808 0.00000 0.08676 21 A5 -0.01417 -0.01504 0.00000 0.09712 22 A6 -0.04417 -0.04611 0.00003 0.10041 23 A7 0.00007 0.03813 0.00042 0.12167 24 A8 0.04284 -0.00712 0.00000 0.14990 25 A9 -0.02074 -0.01520 -0.00002 0.15013 26 A10 -0.11018 -0.08153 0.00000 0.15875 27 A11 0.01391 -0.01415 0.00000 0.19233 28 A12 0.04399 0.05619 0.00020 0.22195 29 A13 0.00043 -0.06416 -0.00001 0.34419 30 A14 -0.04274 0.05335 0.00000 0.34435 31 A15 0.02059 0.00250 0.00000 0.34435 32 A16 -0.11018 -0.08153 -0.00001 0.34439 33 A17 -0.04274 0.05335 0.00000 0.34441 34 A18 0.00043 -0.06416 0.00000 0.34441 35 A19 0.04399 0.05619 -0.00002 0.34489 36 A20 0.01391 -0.01415 0.00000 0.34506 37 A21 0.02059 0.00250 0.00000 0.34597 38 A22 0.00004 -0.02019 -0.00021 0.35747 39 A23 0.00691 0.00676 0.00000 0.38513 40 A24 -0.00689 0.00689 -0.00021 0.40392 41 A25 0.10973 0.11808 0.00000 0.40705 42 A26 0.04284 -0.00712 -0.00019 0.45374 43 A27 0.00007 0.03813 0.000001000.00000 44 A28 -0.04417 -0.04611 0.000001000.00000 45 A29 -0.01417 -0.01504 0.000001000.00000 46 A30 -0.02074 -0.01520 0.000001000.00000 47 D1 0.05607 0.02342 0.000001000.00000 48 D2 -0.00481 -0.08737 0.000001000.00000 49 D3 0.16550 0.07562 0.000001000.00000 50 D4 0.05447 0.04166 0.000001000.00000 51 D5 -0.00641 -0.06913 0.000001000.00000 52 D6 0.16390 0.09386 0.000001000.00000 53 D7 0.05517 0.07756 0.000001000.00000 54 D8 -0.00554 -0.05195 0.000001000.00000 55 D9 0.16488 0.04193 0.000001000.00000 56 D10 0.05399 0.05935 0.000001000.00000 57 D11 -0.00672 -0.07016 0.000001000.00000 58 D12 0.16370 0.02372 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01271 -0.00702 0.000001000.00000 61 D15 -0.00343 -0.01484 0.000001000.00000 62 D16 0.00343 0.01484 0.000001000.00000 63 D17 0.01614 0.00781 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01271 0.00702 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.01614 -0.00781 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01278 -0.05192 0.000001000.00000 70 D24 -0.00340 -0.04635 0.000001000.00000 71 D25 0.00340 0.04635 0.000001000.00000 72 D26 0.01618 -0.00557 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01278 0.05192 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01618 0.00557 0.000001000.00000 77 D31 -0.05517 -0.07756 0.000001000.00000 78 D32 -0.05399 -0.05935 0.000001000.00000 79 D33 -0.16488 -0.04193 0.000001000.00000 80 D34 -0.16370 -0.02372 0.000001000.00000 81 D35 0.00554 0.05195 0.000001000.00000 82 D36 0.00672 0.07016 0.000001000.00000 83 D37 -0.05607 -0.02342 0.000001000.00000 84 D38 -0.16550 -0.07562 0.000001000.00000 85 D39 0.00481 0.08737 0.000001000.00000 86 D40 -0.05447 -0.04166 0.000001000.00000 87 D41 -0.16390 -0.09386 0.000001000.00000 88 D42 0.00641 0.06913 0.000001000.00000 RFO step: Lambda0=1.264828945D-06 Lambda=-6.98793422D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139487 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00008 0.00000 -0.00033 -0.00033 2.61045 R2 2.60976 -0.00027 0.00000 0.00049 0.00049 2.61024 R3 2.03419 -0.00010 0.00000 -0.00004 -0.00004 2.03415 R4 4.04644 -0.00013 0.00000 -0.00163 -0.00163 4.04481 R5 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03001 R6 2.02933 0.00001 0.00000 0.00006 0.00006 2.02939 R7 4.05171 0.00034 0.00000 -0.00554 -0.00554 4.04616 R8 2.02990 -0.00001 0.00000 0.00013 0.00013 2.03003 R9 2.02932 0.00000 0.00000 0.00006 0.00006 2.02938 R10 2.60976 -0.00027 0.00000 0.00049 0.00049 2.61024 R11 2.02932 0.00000 0.00000 0.00006 0.00006 2.02938 R12 2.02990 -0.00001 0.00000 0.00013 0.00013 2.03003 R13 2.61078 0.00008 0.00000 -0.00033 -0.00033 2.61045 R14 2.03419 -0.00010 0.00000 -0.00004 -0.00004 2.03415 R15 2.02933 0.00001 0.00000 0.00006 0.00006 2.02939 R16 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03001 A1 2.12351 0.00010 0.00000 -0.00004 -0.00004 2.12347 A2 2.05067 -0.00006 0.00000 -0.00023 -0.00023 2.05044 A3 2.05080 -0.00007 0.00000 -0.00027 -0.00027 2.05053 A4 1.80283 0.00008 0.00000 0.00129 0.00129 1.80412 A5 2.07460 -0.00002 0.00000 0.00009 0.00009 2.07469 A6 2.08881 -0.00006 0.00000 -0.00057 -0.00057 2.08824 A7 1.59524 -0.00001 0.00000 -0.00031 -0.00031 1.59494 A8 1.76197 0.00011 0.00000 0.00102 0.00102 1.76299 A9 2.00258 -0.00002 0.00000 -0.00056 -0.00056 2.00202 A10 1.80188 0.00002 0.00000 0.00199 0.00199 1.80387 A11 2.07556 -0.00002 0.00000 -0.00116 -0.00117 2.07440 A12 2.08925 -0.00004 0.00000 -0.00058 -0.00058 2.08867 A13 1.59380 -0.00004 0.00000 0.00056 0.00056 1.59436 A14 1.76109 0.00014 0.00000 0.00270 0.00270 1.76379 A15 2.00283 0.00000 0.00000 -0.00097 -0.00097 2.00186 A16 1.80188 0.00002 0.00000 0.00199 0.00199 1.80387 A17 1.76109 0.00014 0.00000 0.00270 0.00270 1.76379 A18 1.59380 -0.00004 0.00000 0.00056 0.00056 1.59436 A19 2.08925 -0.00004 0.00000 -0.00058 -0.00058 2.08867 A20 2.07556 -0.00002 0.00000 -0.00116 -0.00117 2.07440 A21 2.00283 0.00000 0.00000 -0.00097 -0.00097 2.00186 A22 2.12351 0.00010 0.00000 -0.00004 -0.00004 2.12347 A23 2.05080 -0.00007 0.00000 -0.00027 -0.00027 2.05053 A24 2.05067 -0.00006 0.00000 -0.00023 -0.00023 2.05044 A25 1.80283 0.00008 0.00000 0.00129 0.00129 1.80412 A26 1.76197 0.00011 0.00000 0.00102 0.00102 1.76299 A27 1.59524 -0.00001 0.00000 -0.00031 -0.00031 1.59494 A28 2.08881 -0.00006 0.00000 -0.00057 -0.00057 2.08824 A29 2.07460 -0.00002 0.00000 0.00009 0.00009 2.07469 A30 2.00258 -0.00002 0.00000 -0.00056 -0.00056 2.00202 D1 1.13486 -0.00015 0.00000 -0.00358 -0.00358 1.13128 D2 -0.59555 -0.00018 0.00000 -0.00401 -0.00401 -0.59956 D3 3.07327 0.00002 0.00000 -0.00168 -0.00168 3.07159 D4 -1.63776 -0.00002 0.00000 -0.00187 -0.00187 -1.63963 D5 2.91502 -0.00005 0.00000 -0.00231 -0.00231 2.91272 D6 0.30066 0.00015 0.00000 0.00003 0.00003 0.30069 D7 -1.13438 0.00018 0.00000 0.00322 0.00323 -1.13115 D8 0.59407 0.00013 0.00000 0.00470 0.00470 0.59876 D9 -3.07124 0.00000 0.00000 -0.00126 -0.00126 -3.07249 D10 1.63821 0.00005 0.00000 0.00153 0.00153 1.63974 D11 -2.91653 0.00000 0.00000 0.00300 0.00300 -2.91354 D12 -0.29865 -0.00012 0.00000 -0.00296 -0.00296 -0.30161 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.16998 0.00001 0.00000 0.00031 0.00031 2.17029 D15 -2.09668 0.00001 0.00000 -0.00022 -0.00022 -2.09690 D16 2.09668 -0.00001 0.00000 0.00022 0.00022 2.09690 D17 -2.01653 0.00001 0.00000 0.00053 0.00053 -2.01600 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.16998 -0.00001 0.00000 -0.00031 -0.00031 -2.17029 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.01653 -0.00001 0.00000 -0.00053 -0.00053 2.01600 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.16972 -0.00003 0.00000 -0.00127 -0.00128 -2.17099 D24 2.09712 -0.00003 0.00000 -0.00073 -0.00073 2.09639 D25 -2.09712 0.00003 0.00000 0.00073 0.00073 -2.09639 D26 2.01635 0.00001 0.00000 -0.00055 -0.00055 2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.16972 0.00003 0.00000 0.00127 0.00128 2.17099 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01635 -0.00001 0.00000 0.00055 0.00055 -2.01580 D31 1.13438 -0.00018 0.00000 -0.00322 -0.00323 1.13115 D32 -1.63821 -0.00005 0.00000 -0.00153 -0.00153 -1.63974 D33 3.07124 0.00000 0.00000 0.00126 0.00126 3.07249 D34 0.29865 0.00012 0.00000 0.00296 0.00296 0.30161 D35 -0.59407 -0.00013 0.00000 -0.00470 -0.00470 -0.59876 D36 2.91653 0.00000 0.00000 -0.00300 -0.00300 2.91354 D37 -1.13486 0.00015 0.00000 0.00358 0.00358 -1.13128 D38 -3.07327 -0.00002 0.00000 0.00168 0.00168 -3.07159 D39 0.59555 0.00018 0.00000 0.00401 0.00401 0.59956 D40 1.63776 0.00002 0.00000 0.00187 0.00187 1.63963 D41 -0.30066 -0.00015 0.00000 -0.00003 -0.00003 -0.30069 D42 -2.91502 0.00005 0.00000 0.00231 0.00231 -2.91272 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.006412 0.001800 NO RMS Displacement 0.001394 0.001200 NO Predicted change in Energy=-2.861949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416625 -0.554912 -1.428904 2 6 0 -0.688603 -1.059180 -2.489062 3 6 0 -0.872198 0.353752 -0.542412 4 6 0 0.686613 -0.760577 0.413020 5 6 0 0.606714 -2.001313 -0.188751 6 6 0 0.869685 -2.173135 -1.533951 7 1 0 -2.269965 -1.121563 -1.098130 8 1 0 0.028101 -0.423502 -2.975096 9 1 0 -1.121678 -1.812216 -3.120459 10 1 0 -0.166272 1.076003 -0.908504 11 1 0 -1.444872 0.676520 0.306783 12 1 0 0.413845 -0.652199 1.446035 13 1 0 1.429394 -0.064672 0.069518 14 1 0 0.013645 -2.754020 0.301548 15 1 0 0.735289 -3.139684 -1.982280 16 1 0 1.624144 -1.564447 -1.996843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381390 0.000000 3 C 1.381282 2.412371 0.000000 4 C 2.803318 3.225285 2.141138 0.000000 5 C 2.779200 2.803015 2.803318 1.381282 0.000000 6 C 2.803015 2.140420 3.225285 2.412371 1.381390 7 H 1.076426 2.106962 2.106924 3.339946 3.142644 8 H 2.120191 1.074234 2.707880 3.467936 3.253920 9 H 2.128183 1.073908 3.376386 4.106255 3.408519 10 H 2.119925 2.707398 1.074244 2.418029 3.253526 11 H 2.128341 3.376589 1.073903 2.572890 3.409597 12 H 3.409597 4.106825 2.572890 1.073903 2.128341 13 H 3.253526 3.467174 2.418029 1.074244 2.119925 14 H 3.142644 3.339632 3.339946 2.106924 1.076426 15 H 3.408519 2.571536 4.106255 3.376386 2.128183 16 H 3.253920 2.417928 3.467936 2.707880 2.120191 6 7 8 9 10 6 C 0.000000 7 H 3.339632 0.000000 8 H 2.417928 3.048179 0.000000 9 H 2.571536 2.425980 1.808770 0.000000 10 H 3.467174 3.048078 2.560684 3.761297 0.000000 11 H 4.106825 2.426451 3.761706 4.247853 1.808681 12 H 3.376589 3.727722 4.443815 4.955434 2.977762 13 H 2.707398 4.020656 3.370765 4.442728 2.191762 14 H 2.106962 3.136700 4.020935 3.726404 4.020656 15 H 1.073908 3.726404 2.977153 2.550676 4.442728 16 H 1.074234 4.020935 2.192279 2.977153 3.370765 11 12 13 14 15 11 H 0.000000 12 H 2.553080 0.000000 13 H 2.977762 1.808681 0.000000 14 H 3.727722 2.426451 3.048078 0.000000 15 H 4.955434 4.247853 3.761297 2.425980 0.000000 16 H 4.443815 3.761706 2.560684 3.048179 1.808770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371801 0.182674 1.389600 2 6 0 0.692125 1.003825 1.070210 3 6 0 -0.371801 -1.161260 1.070569 4 6 0 -0.371801 -1.161260 -1.070569 5 6 0 -0.371801 0.182674 -1.389600 6 6 0 0.692125 1.003825 -1.070210 7 1 0 -1.324448 0.650868 1.568350 8 1 0 1.686471 0.598136 1.096140 9 1 0 0.631203 2.056198 1.275338 10 1 0 0.557191 -1.700087 1.095881 11 1 0 -1.241559 -1.756546 1.276540 12 1 0 -1.241559 -1.756546 -1.276540 13 1 0 0.557191 -1.700087 -1.095881 14 1 0 -1.324448 0.650868 -1.568350 15 1 0 0.631203 2.056198 -1.275338 16 1 0 1.686471 0.598136 -1.096140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356944 3.7575527 2.3801505 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8292849418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974045 0.000000 0.000000 0.226353 Ang= 26.16 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801629 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152958 0.000242802 -0.000102329 2 6 0.000108089 -0.000229891 0.000063698 3 6 0.000001678 -0.000025372 0.000038447 4 6 -0.000044308 0.000007501 0.000010261 5 6 0.000259665 -0.000052164 0.000150577 6 6 -0.000222086 0.000006138 -0.000138675 7 1 0.000119647 -0.000033350 0.000039182 8 1 -0.000028631 0.000010062 -0.000005774 9 1 -0.000041805 0.000059008 -0.000059769 10 1 -0.000019446 0.000005496 0.000007560 11 1 -0.000029200 0.000001717 -0.000007141 12 1 0.000007695 -0.000024658 0.000015473 13 1 0.000000421 -0.000008706 0.000019737 14 1 -0.000057916 0.000093582 -0.000069650 15 1 0.000086060 -0.000032397 0.000018603 16 1 0.000013096 -0.000019767 0.000019801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259665 RMS 0.000089356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101080 RMS 0.000035082 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20769 0.00583 0.01401 0.01487 0.01774 Eigenvalues --- 0.01982 0.03865 0.04073 0.05260 0.06114 Eigenvalues --- 0.06245 0.06275 0.06419 0.06593 0.07259 Eigenvalues --- 0.07565 0.07852 0.08241 0.08280 0.08682 Eigenvalues --- 0.09737 0.10054 0.11977 0.14982 0.15005 Eigenvalues --- 0.15900 0.19246 0.22133 0.34418 0.34435 Eigenvalues --- 0.34435 0.34439 0.34441 0.34441 0.34492 Eigenvalues --- 0.34519 0.34597 0.35722 0.38515 0.40368 Eigenvalues --- 0.40709 0.457001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R4 R10 R2 R1 1 0.59729 -0.57689 -0.17839 -0.17839 0.17551 R13 A4 A25 D41 D6 1 0.17551 0.11962 0.11962 -0.10232 0.10232 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05301 0.17551 0.00008 -0.20769 2 R2 -0.05301 -0.17839 0.00000 0.00583 3 R3 0.00000 0.02003 0.00000 0.01401 4 R4 -0.58308 -0.57689 -0.00010 0.01487 5 R5 0.00299 -0.00206 -0.00002 0.01774 6 R6 0.00409 -0.00380 0.00000 0.01982 7 R7 0.58312 0.59729 0.00004 0.03865 8 R8 -0.00299 -0.00271 0.00000 0.04073 9 R9 -0.00409 -0.00697 0.00000 0.05260 10 R10 -0.05301 -0.17839 0.00000 0.06114 11 R11 -0.00409 -0.00697 0.00004 0.06245 12 R12 -0.00299 -0.00271 0.00000 0.06275 13 R13 0.05301 0.17551 0.00000 0.06419 14 R14 0.00000 0.02003 0.00000 0.06593 15 R15 0.00409 -0.00380 0.00000 0.07259 16 R16 0.00299 -0.00206 0.00004 0.07565 17 A1 -0.00001 -0.02664 0.00000 0.07852 18 A2 -0.00685 0.00772 -0.00001 0.08241 19 A3 0.00686 0.00813 0.00000 0.08280 20 A4 0.10996 0.11962 0.00000 0.08682 21 A5 -0.01424 -0.01665 -0.00001 0.09737 22 A6 -0.04439 -0.04704 0.00001 0.10054 23 A7 -0.00019 0.04649 0.00018 0.11977 24 A8 0.04287 -0.01033 0.00000 0.14982 25 A9 -0.02081 -0.01627 -0.00002 0.15005 26 A10 -0.10999 -0.07935 0.00000 0.15900 27 A11 0.01419 -0.01710 0.00000 0.19246 28 A12 0.04445 0.05623 0.00017 0.22133 29 A13 0.00018 -0.05743 0.00000 0.34418 30 A14 -0.04282 0.05419 0.00000 0.34435 31 A15 0.02080 0.00086 0.00000 0.34435 32 A16 -0.10999 -0.07935 -0.00001 0.34439 33 A17 -0.04282 0.05419 0.00000 0.34441 34 A18 0.00018 -0.05743 0.00000 0.34441 35 A19 0.04445 0.05623 -0.00001 0.34492 36 A20 0.01419 -0.01710 -0.00002 0.34519 37 A21 0.02080 0.00086 0.00000 0.34597 38 A22 -0.00001 -0.02664 -0.00012 0.35722 39 A23 0.00686 0.00813 0.00000 0.38515 40 A24 -0.00685 0.00772 -0.00003 0.40368 41 A25 0.10996 0.11962 0.00000 0.40709 42 A26 0.04287 -0.01033 0.00009 0.45700 43 A27 -0.00019 0.04649 0.000001000.00000 44 A28 -0.04439 -0.04704 0.000001000.00000 45 A29 -0.01424 -0.01665 0.000001000.00000 46 A30 -0.02081 -0.01627 0.000001000.00000 47 D1 0.05557 0.02285 0.000001000.00000 48 D2 -0.00515 -0.09831 0.000001000.00000 49 D3 0.16509 0.07165 0.000001000.00000 50 D4 0.05418 0.05352 0.000001000.00000 51 D5 -0.00654 -0.06765 0.000001000.00000 52 D6 0.16370 0.10232 0.000001000.00000 53 D7 0.05552 0.07764 0.000001000.00000 54 D8 -0.00517 -0.04351 0.000001000.00000 55 D9 0.16506 0.03920 0.000001000.00000 56 D10 0.05414 0.04689 0.000001000.00000 57 D11 -0.00655 -0.07427 0.000001000.00000 58 D12 0.16368 0.00845 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.01289 -0.00858 0.000001000.00000 61 D15 -0.00337 -0.01594 0.000001000.00000 62 D16 0.00337 0.01594 0.000001000.00000 63 D17 0.01626 0.00736 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01289 0.00858 0.000001000.00000 66 D20 0.00000 0.00000 0.000001000.00000 67 D21 -0.01626 -0.00736 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01295 -0.05316 0.000001000.00000 70 D24 -0.00332 -0.04743 0.000001000.00000 71 D25 0.00332 0.04743 0.000001000.00000 72 D26 0.01627 -0.00573 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01295 0.05316 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 -0.01627 0.00573 0.000001000.00000 77 D31 -0.05552 -0.07764 0.000001000.00000 78 D32 -0.05414 -0.04689 0.000001000.00000 79 D33 -0.16506 -0.03920 0.000001000.00000 80 D34 -0.16368 -0.00845 0.000001000.00000 81 D35 0.00517 0.04351 0.000001000.00000 82 D36 0.00655 0.07427 0.000001000.00000 83 D37 -0.05557 -0.02285 0.000001000.00000 84 D38 -0.16509 -0.07165 0.000001000.00000 85 D39 0.00515 0.09831 0.000001000.00000 86 D40 -0.05418 -0.05352 0.000001000.00000 87 D41 -0.16370 -0.10232 0.000001000.00000 88 D42 0.00654 0.06765 0.000001000.00000 RFO step: Lambda0=3.428374352D-08 Lambda=-1.24511729D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039144 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.75D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00008 0.00000 0.00022 0.00023 2.61067 R2 2.61024 0.00001 0.00000 0.00040 0.00040 2.61064 R3 2.03415 -0.00007 0.00000 -0.00008 -0.00008 2.03408 R4 4.04481 0.00000 0.00000 -0.00098 -0.00098 4.04383 R5 2.03001 -0.00001 0.00000 -0.00003 -0.00003 2.02998 R6 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R7 4.04616 0.00006 0.00000 -0.00226 -0.00226 4.04391 R8 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03004 R9 2.02938 0.00001 0.00000 0.00006 0.00006 2.02945 R10 2.61024 0.00001 0.00000 0.00040 0.00040 2.61064 R11 2.02938 0.00001 0.00000 0.00006 0.00006 2.02945 R12 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03004 R13 2.61045 0.00008 0.00000 0.00022 0.00023 2.61067 R14 2.03415 -0.00007 0.00000 -0.00008 -0.00008 2.03408 R15 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R16 2.03001 -0.00001 0.00000 -0.00003 -0.00003 2.02998 A1 2.12347 0.00010 0.00000 0.00014 0.00014 2.12361 A2 2.05044 -0.00006 0.00000 -0.00041 -0.00041 2.05003 A3 2.05053 -0.00006 0.00000 -0.00042 -0.00042 2.05011 A4 1.80412 0.00000 0.00000 0.00031 0.00031 1.80442 A5 2.07469 -0.00002 0.00000 -0.00019 -0.00019 2.07449 A6 2.08824 -0.00001 0.00000 -0.00004 -0.00005 2.08820 A7 1.59494 0.00001 0.00000 0.00025 0.00025 1.59519 A8 1.76299 0.00006 0.00000 0.00048 0.00048 1.76347 A9 2.00202 -0.00001 0.00000 -0.00030 -0.00030 2.00171 A10 1.80387 -0.00001 0.00000 0.00054 0.00054 1.80441 A11 2.07440 0.00001 0.00000 -0.00024 -0.00024 2.07416 A12 2.08867 -0.00002 0.00000 -0.00029 -0.00029 2.08838 A13 1.59436 0.00000 0.00000 0.00065 0.00065 1.59502 A14 1.76379 0.00003 0.00000 0.00056 0.00056 1.76435 A15 2.00186 0.00000 0.00000 -0.00037 -0.00038 2.00148 A16 1.80387 -0.00001 0.00000 0.00054 0.00054 1.80441 A17 1.76379 0.00003 0.00000 0.00056 0.00056 1.76435 A18 1.59436 0.00000 0.00000 0.00065 0.00065 1.59502 A19 2.08867 -0.00002 0.00000 -0.00029 -0.00029 2.08838 A20 2.07440 0.00001 0.00000 -0.00024 -0.00024 2.07416 A21 2.00186 0.00000 0.00000 -0.00037 -0.00038 2.00148 A22 2.12347 0.00010 0.00000 0.00014 0.00014 2.12361 A23 2.05053 -0.00006 0.00000 -0.00042 -0.00042 2.05011 A24 2.05044 -0.00006 0.00000 -0.00041 -0.00041 2.05003 A25 1.80412 0.00000 0.00000 0.00031 0.00031 1.80442 A26 1.76299 0.00006 0.00000 0.00048 0.00048 1.76347 A27 1.59494 0.00001 0.00000 0.00025 0.00025 1.59519 A28 2.08824 -0.00001 0.00000 -0.00004 -0.00005 2.08820 A29 2.07469 -0.00002 0.00000 -0.00019 -0.00019 2.07449 A30 2.00202 -0.00001 0.00000 -0.00030 -0.00030 2.00171 D1 1.13128 -0.00004 0.00000 -0.00103 -0.00103 1.13025 D2 -0.59956 -0.00005 0.00000 -0.00145 -0.00145 -0.60101 D3 3.07159 0.00002 0.00000 -0.00024 -0.00024 3.07136 D4 -1.63963 0.00002 0.00000 0.00115 0.00115 -1.63848 D5 2.91272 0.00001 0.00000 0.00073 0.00073 2.91344 D6 0.30069 0.00008 0.00000 0.00194 0.00194 0.30263 D7 -1.13115 0.00004 0.00000 0.00091 0.00091 -1.13024 D8 0.59876 0.00004 0.00000 0.00193 0.00193 0.60070 D9 -3.07249 0.00002 0.00000 -0.00004 -0.00004 -3.07253 D10 1.63974 -0.00002 0.00000 -0.00126 -0.00126 1.63847 D11 -2.91354 -0.00002 0.00000 -0.00024 -0.00024 -2.91378 D12 -0.30161 -0.00004 0.00000 -0.00221 -0.00221 -0.30382 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.17029 0.00001 0.00000 0.00028 0.00028 2.17056 D15 -2.09690 0.00001 0.00000 0.00008 0.00008 -2.09682 D16 2.09690 -0.00001 0.00000 -0.00008 -0.00008 2.09682 D17 -2.01600 0.00000 0.00000 0.00020 0.00020 -2.01581 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.17029 -0.00001 0.00000 -0.00028 -0.00028 -2.17056 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.01600 0.00000 0.00000 -0.00020 -0.00020 2.01581 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17099 0.00001 0.00000 -0.00013 -0.00013 -2.17113 D24 2.09639 0.00001 0.00000 0.00003 0.00003 2.09642 D25 -2.09639 -0.00001 0.00000 -0.00003 -0.00003 -2.09642 D26 2.01580 0.00000 0.00000 -0.00017 -0.00017 2.01563 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17099 -0.00001 0.00000 0.00013 0.00013 2.17113 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01580 0.00000 0.00000 0.00017 0.00017 -2.01563 D31 1.13115 -0.00004 0.00000 -0.00091 -0.00091 1.13024 D32 -1.63974 0.00002 0.00000 0.00126 0.00126 -1.63847 D33 3.07249 -0.00002 0.00000 0.00004 0.00004 3.07253 D34 0.30161 0.00004 0.00000 0.00221 0.00221 0.30382 D35 -0.59876 -0.00004 0.00000 -0.00193 -0.00193 -0.60070 D36 2.91354 0.00002 0.00000 0.00024 0.00024 2.91378 D37 -1.13128 0.00004 0.00000 0.00103 0.00103 -1.13025 D38 -3.07159 -0.00002 0.00000 0.00024 0.00024 -3.07136 D39 0.59956 0.00005 0.00000 0.00145 0.00145 0.60101 D40 1.63963 -0.00002 0.00000 -0.00115 -0.00115 1.63848 D41 -0.30069 -0.00008 0.00000 -0.00194 -0.00194 -0.30263 D42 -2.91272 -0.00001 0.00000 -0.00073 -0.00073 -2.91344 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001327 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-6.054164D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.3813 1.5042 1.3335 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0764 1.0919 1.0919 -DE/DX = -0.0001 ! ! R4 R(2,6) 2.1404 3.369 1.5481 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1411 1.5481 3.369 -DE/DX = 0.0001 ! ! R8 R(3,10) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R14 R(5,14) 1.0764 1.0919 1.0919 -DE/DX = -0.0001 ! ! R15 R(6,15) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6658 125.3101 125.3101 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 117.4816 118.9843 115.7014 -DE/DX = -0.0001 ! ! A3 A(3,1,7) 117.4869 115.7014 118.9843 -DE/DX = -0.0001 ! ! A4 A(1,2,6) 103.3683 60.8636 100.0 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.8708 121.6635 113.052 -DE/DX = 0.0 ! ! A6 A(1,2,9) 119.6475 121.8651 112.8956 -DE/DX = 0.0 ! ! A7 A(6,2,8) 91.3831 112.1541 112.9191 -DE/DX = 0.0 ! ! A8 A(6,2,9) 101.0118 98.0399 111.4181 -DE/DX = 0.0001 ! ! A9 A(8,2,9) 114.7072 116.4707 106.6601 -DE/DX = 0.0 ! ! A10 A(1,3,4) 103.354 100.0 60.8636 -DE/DX = 0.0 ! ! A11 A(1,3,10) 118.8542 113.052 121.6635 -DE/DX = 0.0 ! ! A12 A(1,3,11) 119.6719 112.8956 121.8651 -DE/DX = 0.0 ! ! A13 A(4,3,10) 91.3502 112.9191 112.1541 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.0577 111.4181 98.0399 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.698 106.6601 116.4707 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.354 100.0 60.8636 -DE/DX = 0.0 ! ! A17 A(3,4,12) 101.0577 111.4181 98.0399 -DE/DX = 0.0 ! ! A18 A(3,4,13) 91.3502 112.9191 112.1541 -DE/DX = 0.0 ! ! A19 A(5,4,12) 119.6719 112.8956 121.8651 -DE/DX = 0.0 ! ! A20 A(5,4,13) 118.8542 113.052 121.6635 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.698 106.6601 116.4707 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6658 125.3101 125.3101 -DE/DX = 0.0001 ! ! A23 A(4,5,14) 117.4869 115.7014 118.9843 -DE/DX = -0.0001 ! ! A24 A(6,5,14) 117.4816 118.9843 115.7014 -DE/DX = -0.0001 ! ! A25 A(2,6,5) 103.3683 60.8636 100.0 -DE/DX = 0.0 ! ! A26 A(2,6,15) 101.0118 98.0399 111.4181 -DE/DX = 0.0001 ! ! A27 A(2,6,16) 91.3831 112.1541 112.9191 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.6475 121.8651 112.8956 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.8708 121.6635 113.052 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.7072 116.4707 106.6601 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 64.8174 98.6967 118.7484 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -34.3525 -0.7104 -1.569 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) 175.9894 179.6084 -122.763 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) -93.9438 -80.5333 -60.5041 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 166.8863 -179.9405 179.1785 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) 17.2282 0.3783 57.9845 -DE/DX = 0.0001 ! ! D7 D(2,1,3,4) -64.8102 -118.7484 -98.6967 -DE/DX = 0.0 ! ! D8 D(2,1,3,10) 34.3065 1.569 0.7104 -DE/DX = 0.0 ! ! D9 D(2,1,3,11) -176.0409 122.763 -179.6084 -DE/DX = 0.0 ! ! D10 D(7,1,3,4) 93.9499 60.5041 80.5333 -DE/DX = 0.0 ! ! D11 D(7,1,3,10) -166.9333 -179.1785 179.9405 -DE/DX = 0.0 ! ! D12 D(7,1,3,11) -17.2808 -57.9845 -0.3783 -DE/DX = 0.0 ! ! D13 D(1,2,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,6,15) 124.3482 122.1179 119.5727 -DE/DX = 0.0 ! ! D15 D(1,2,6,16) -120.1434 -114.9559 -120.4136 -DE/DX = 0.0 ! ! D16 D(8,2,6,5) 120.1434 114.9559 120.4136 -DE/DX = 0.0 ! ! D17 D(8,2,6,15) -115.5084 -122.9262 -120.0137 -DE/DX = 0.0 ! ! D18 D(8,2,6,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(9,2,6,5) -124.3482 -122.1179 -119.5727 -DE/DX = 0.0 ! ! D20 D(9,2,6,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D21 D(9,2,6,16) 115.5084 122.9262 120.0137 -DE/DX = 0.0 ! ! D22 D(1,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(1,3,4,12) -124.3888 -119.5727 -122.1179 -DE/DX = 0.0 ! ! D24 D(1,3,4,13) 120.1142 120.4136 114.9559 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -120.1142 -120.4136 -114.9559 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 115.497 120.0137 122.9262 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 124.3888 119.5727 122.1179 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -115.497 -120.0137 -122.9262 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8102 118.7484 98.6967 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -93.9499 -60.5041 -80.5333 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) 176.0409 -122.763 179.6084 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 17.2808 57.9845 0.3783 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -34.3065 -1.569 -0.7104 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 166.9333 179.1785 -179.9405 -DE/DX = 0.0 ! ! D37 D(4,5,6,2) -64.8174 -98.6967 -118.7484 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -175.9894 -179.6084 122.763 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 34.3525 0.7104 1.569 -DE/DX = 0.0 ! ! D40 D(14,5,6,2) 93.9438 80.5333 60.5041 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -17.2282 -0.3783 -57.9845 -DE/DX = -0.0001 ! ! D42 D(14,5,6,16) -166.8863 179.9405 -179.1785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416625 -0.554912 -1.428904 2 6 0 -0.688603 -1.059180 -2.489062 3 6 0 -0.872198 0.353752 -0.542412 4 6 0 0.686613 -0.760577 0.413020 5 6 0 0.606714 -2.001313 -0.188751 6 6 0 0.869685 -2.173135 -1.533951 7 1 0 -2.269965 -1.121563 -1.098130 8 1 0 0.028101 -0.423502 -2.975096 9 1 0 -1.121678 -1.812216 -3.120459 10 1 0 -0.166272 1.076003 -0.908504 11 1 0 -1.444872 0.676520 0.306783 12 1 0 0.413845 -0.652199 1.446035 13 1 0 1.429394 -0.064672 0.069518 14 1 0 0.013645 -2.754020 0.301548 15 1 0 0.735289 -3.139684 -1.982280 16 1 0 1.624144 -1.564447 -1.996843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381390 0.000000 3 C 1.381282 2.412371 0.000000 4 C 2.803318 3.225285 2.141138 0.000000 5 C 2.779200 2.803015 2.803318 1.381282 0.000000 6 C 2.803015 2.140420 3.225285 2.412371 1.381390 7 H 1.076426 2.106962 2.106924 3.339946 3.142644 8 H 2.120191 1.074234 2.707880 3.467936 3.253920 9 H 2.128183 1.073908 3.376386 4.106255 3.408519 10 H 2.119925 2.707398 1.074244 2.418029 3.253526 11 H 2.128341 3.376589 1.073903 2.572890 3.409597 12 H 3.409597 4.106825 2.572890 1.073903 2.128341 13 H 3.253526 3.467174 2.418029 1.074244 2.119925 14 H 3.142644 3.339632 3.339946 2.106924 1.076426 15 H 3.408519 2.571536 4.106255 3.376386 2.128183 16 H 3.253920 2.417928 3.467936 2.707880 2.120191 6 7 8 9 10 6 C 0.000000 7 H 3.339632 0.000000 8 H 2.417928 3.048179 0.000000 9 H 2.571536 2.425980 1.808770 0.000000 10 H 3.467174 3.048078 2.560684 3.761297 0.000000 11 H 4.106825 2.426451 3.761706 4.247853 1.808681 12 H 3.376589 3.727722 4.443815 4.955434 2.977762 13 H 2.707398 4.020656 3.370765 4.442728 2.191762 14 H 2.106962 3.136700 4.020935 3.726404 4.020656 15 H 1.073908 3.726404 2.977153 2.550676 4.442728 16 H 1.074234 4.020935 2.192279 2.977153 3.370765 11 12 13 14 15 11 H 0.000000 12 H 2.553080 0.000000 13 H 2.977762 1.808681 0.000000 14 H 3.727722 2.426451 3.048078 0.000000 15 H 4.955434 4.247853 3.761297 2.425980 0.000000 16 H 4.443815 3.761706 2.560684 3.048179 1.808770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371801 0.182674 1.389600 2 6 0 0.692125 1.003825 1.070210 3 6 0 -0.371801 -1.161260 1.070569 4 6 0 -0.371801 -1.161260 -1.070569 5 6 0 -0.371801 0.182674 -1.389600 6 6 0 0.692125 1.003825 -1.070210 7 1 0 -1.324448 0.650868 1.568350 8 1 0 1.686471 0.598136 1.096140 9 1 0 0.631203 2.056198 1.275338 10 1 0 0.557191 -1.700087 1.095881 11 1 0 -1.241559 -1.756546 1.276540 12 1 0 -1.241559 -1.756546 -1.276540 13 1 0 0.557191 -1.700087 -1.095881 14 1 0 -1.324448 0.650868 -1.568350 15 1 0 0.631203 2.056198 -1.275338 16 1 0 1.686471 0.598136 -1.096140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356944 3.7575527 2.3801505 ********************************************************************** 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 -- -11.16949 -11.16893 -11.16859 -11.16831 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09237 -1.03913 -0.94460 -0.87850 Alpha occ. eigenvalues -- -0.77581 -0.72506 -0.66475 -0.62745 -0.61203 Alpha occ. eigenvalues -- -0.56352 -0.54064 -0.52297 -0.50445 -0.48511 Alpha occ. eigenvalues -- -0.47673 -0.31322 -0.29219 Alpha virt. eigenvalues -- 0.14582 0.17047 0.26439 0.28737 0.30579 Alpha virt. eigenvalues -- 0.31834 0.34063 0.35703 0.37646 0.38687 Alpha virt. eigenvalues -- 0.38930 0.42542 0.43025 0.48123 0.53566 Alpha virt. eigenvalues -- 0.59321 0.63303 0.84115 0.87165 0.96823 Alpha virt. eigenvalues -- 0.96899 0.98624 1.00489 1.01010 1.07034 Alpha virt. eigenvalues -- 1.08301 1.09457 1.12955 1.16193 1.18646 Alpha virt. eigenvalues -- 1.25690 1.25819 1.31753 1.32594 1.32659 Alpha virt. eigenvalues -- 1.36843 1.37297 1.37398 1.40842 1.41344 Alpha virt. eigenvalues -- 1.43861 1.46740 1.47409 1.61220 1.78605 Alpha virt. eigenvalues -- 1.84902 1.86625 1.97371 2.11126 2.63426 Alpha virt. eigenvalues -- 2.69609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282129 0.439094 0.439380 -0.032919 -0.086030 -0.032976 2 C 0.439094 5.342058 -0.105917 -0.020017 -0.032976 0.081296 3 C 0.439380 -0.105917 5.341846 0.080972 -0.032919 -0.020017 4 C -0.032919 -0.020017 0.080972 5.341846 0.439380 -0.105917 5 C -0.086030 -0.032976 -0.032919 0.439380 5.282129 0.439094 6 C -0.032976 0.081296 -0.020017 -0.105917 0.439094 5.342058 7 H 0.407744 -0.043365 -0.043357 0.000467 -0.000298 0.000473 8 H -0.054298 0.395253 0.000920 0.000331 -0.000076 -0.016265 9 H -0.044243 0.392461 0.003248 0.000121 0.000420 -0.009506 10 H -0.054364 0.000920 0.395267 -0.016256 -0.000077 0.000332 11 H -0.044206 0.003244 0.392470 -0.009456 0.000416 0.000120 12 H 0.000416 0.000120 -0.009456 0.392470 -0.044206 0.003244 13 H -0.000077 0.000332 -0.016256 0.395267 -0.054364 0.000920 14 H -0.000298 0.000473 0.000467 -0.043357 0.407744 -0.043365 15 H 0.000420 -0.009506 0.000121 0.003248 -0.044243 0.392461 16 H -0.000076 -0.016265 0.000331 0.000920 -0.054298 0.395253 7 8 9 10 11 12 1 C 0.407744 -0.054298 -0.044243 -0.054364 -0.044206 0.000416 2 C -0.043365 0.395253 0.392461 0.000920 0.003244 0.000120 3 C -0.043357 0.000920 0.003248 0.395267 0.392470 -0.009456 4 C 0.000467 0.000331 0.000121 -0.016256 -0.009456 0.392470 5 C -0.000298 -0.000076 0.000420 -0.000077 0.000416 -0.044206 6 C 0.000473 -0.016265 -0.009506 0.000332 0.000120 0.003244 7 H 0.469448 0.002366 -0.002360 0.002369 -0.002359 -0.000007 8 H 0.002366 0.477278 -0.023453 0.001744 -0.000028 -0.000004 9 H -0.002360 -0.023453 0.468308 -0.000028 -0.000059 -0.000001 10 H 0.002369 0.001744 -0.000028 0.477392 -0.023471 0.000225 11 H -0.002359 -0.000028 -0.000059 -0.023471 0.468270 -0.000079 12 H -0.000007 -0.000004 -0.000001 0.000225 -0.000079 0.468270 13 H -0.000006 -0.000069 -0.000004 -0.001572 0.000225 -0.023471 14 H 0.000041 -0.000006 -0.000007 -0.000006 -0.000007 -0.002359 15 H -0.000007 0.000226 -0.000081 -0.000004 -0.000001 -0.000059 16 H -0.000006 -0.001573 0.000226 -0.000069 -0.000004 -0.000028 13 14 15 16 1 C -0.000077 -0.000298 0.000420 -0.000076 2 C 0.000332 0.000473 -0.009506 -0.016265 3 C -0.016256 0.000467 0.000121 0.000331 4 C 0.395267 -0.043357 0.003248 0.000920 5 C -0.054364 0.407744 -0.044243 -0.054298 6 C 0.000920 -0.043365 0.392461 0.395253 7 H -0.000006 0.000041 -0.000007 -0.000006 8 H -0.000069 -0.000006 0.000226 -0.001573 9 H -0.000004 -0.000007 -0.000081 0.000226 10 H -0.001572 -0.000006 -0.000004 -0.000069 11 H 0.000225 -0.000007 -0.000001 -0.000004 12 H -0.023471 -0.002359 -0.000059 -0.000028 13 H 0.477392 0.002369 -0.000028 0.001744 14 H 0.002369 0.469448 -0.002360 0.002366 15 H -0.000028 -0.002360 0.468308 -0.023453 16 H 0.001744 0.002366 -0.023453 0.477278 Mulliken charges: 1 1 C -0.219694 2 C -0.427206 3 C -0.427099 4 C -0.427099 5 C -0.219694 6 C -0.427206 7 H 0.208858 8 H 0.217657 9 H 0.214961 10 H 0.217599 11 H 0.214924 12 H 0.214924 13 H 0.217599 14 H 0.208858 15 H 0.214961 16 H 0.217657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010836 2 C 0.005412 3 C 0.005425 4 C 0.005425 5 C -0.010836 6 C 0.005412 Electronic spatial extent (au): = 587.8170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1419 Y= -0.0690 Z= 0.0000 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0577 YY= -35.7980 ZZ= -44.8199 XY= 0.1667 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8342 YY= 3.0939 ZZ= -5.9280 XY= 0.1667 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2810 YYY= 1.3935 ZZZ= 0.0000 XYY= -0.2901 XXY= -1.3895 XXZ= 0.0000 XZZ= -2.0352 YZZ= 0.9925 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.6104 YYYY= -267.1294 ZZZZ= -435.2505 XXXY= -44.7608 XXXZ= 0.0000 YYYX= -41.7289 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2649 XXZZ= -83.8671 YYZZ= -108.6271 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0295 N-N= 2.288292849418D+02 E-N=-9.960050285777D+02 KE= 2.312138886885D+02 Symmetry A' KE= 1.154367190619D+02 Symmetry A" KE= 1.157771696266D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RHF|3-21G|C6H10|ML4111|12-Mar-2014| 0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,-1.4166248966,-0.5549122491,-1.4289038334|C,-0.6886032159,-1.05917 98674,-2.4890623116|C,-0.8721978008,0.3537523431,-0.5424120769|C,0.686 6129361,-0.7605765573,0.4130198455|C,0.6067142172,-2.0013131472,-0.188 7514957|C,0.8696848216,-2.1731351118,-1.5339507639|H,-2.269964995,-1.1 21562963,-1.0981297975|H,0.0281011083,-0.4235022762,-2.9750955937|H,-1 .1216779147,-1.8122161454,-3.1204587644|H,-0.1662723951,1.0760033929,- 0.9085036169|H,-1.4448722306,0.6765203844,0.3067832137|H,0.4138445158, -0.6521988367,1.4460346137|H,1.4293942209,-0.0646722412,0.0695181445|H ,0.013644594,-2.7540203884,0.3015484624|H,0.735288805,-3.1396843453,-1 .9822799971|H,1.6241444241,-1.5644471973,-1.9968429442||Version=EM64W- G09RevD.01|State=1-A'|HF=-231.6028016|RMSD=3.140e-009|RMSF=8.936e-005| Dipole=0.0423208,0.0384389,-0.0242157|Quadrupole=-1.3724295,0.4067609, 0.9656686,2.4316174,-2.1155236,1.6474926|PG=CS [X(C6H10)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 13:43:21 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4166248966,-0.5549122491,-1.4289038334 C,0,-0.6886032159,-1.0591798674,-2.4890623116 C,0,-0.8721978008,0.3537523431,-0.5424120769 C,0,0.6866129361,-0.7605765573,0.4130198455 C,0,0.6067142172,-2.0013131472,-0.1887514957 C,0,0.8696848216,-2.1731351118,-1.5339507639 H,0,-2.269964995,-1.121562963,-1.0981297975 H,0,0.0281011083,-0.4235022762,-2.9750955937 H,0,-1.1216779147,-1.8122161454,-3.1204587644 H,0,-0.1662723951,1.0760033929,-0.9085036169 H,0,-1.4448722306,0.6765203844,0.3067832137 H,0,0.4138445158,-0.6521988367,1.4460346137 H,0,1.4293942209,-0.0646722412,0.0695181445 H,0,0.013644594,-2.7540203884,0.3015484624 H,0,0.735288805,-3.1396843453,-1.9822799971 H,0,1.6241444241,-1.5644471973,-1.9968429442 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(1,3) 1.3813 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0764 calculate D2E/DX2 analytically ! ! R4 R(2,6) 2.1404 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1411 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6658 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.4816 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 117.4869 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 103.3683 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.8708 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 119.6475 calculate D2E/DX2 analytically ! ! A7 A(6,2,8) 91.3831 calculate D2E/DX2 analytically ! ! A8 A(6,2,9) 101.0118 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 114.7072 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 103.354 calculate D2E/DX2 analytically ! ! A11 A(1,3,10) 118.8542 calculate D2E/DX2 analytically ! ! A12 A(1,3,11) 119.6719 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.3502 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.0577 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.698 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.354 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 101.0577 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 91.3502 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 119.6719 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 118.8542 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.698 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6658 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4869 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4816 calculate D2E/DX2 analytically ! ! A25 A(2,6,5) 103.3683 calculate D2E/DX2 analytically ! ! A26 A(2,6,15) 101.0118 calculate D2E/DX2 analytically ! ! A27 A(2,6,16) 91.3831 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.6475 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 118.8708 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.7072 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) 64.8174 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -34.3525 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,9) 175.9894 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) -93.9438 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 166.8863 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,9) 17.2282 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) -64.8102 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,10) 34.3065 calculate D2E/DX2 analytically ! ! D9 D(2,1,3,11) -176.0409 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,4) 93.9499 calculate D2E/DX2 analytically ! ! D11 D(7,1,3,10) -166.9333 calculate D2E/DX2 analytically ! ! D12 D(7,1,3,11) -17.2808 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,15) 124.3482 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,16) -120.1434 calculate D2E/DX2 analytically ! ! D16 D(8,2,6,5) 120.1434 calculate D2E/DX2 analytically ! ! D17 D(8,2,6,15) -115.5084 calculate D2E/DX2 analytically ! ! D18 D(8,2,6,16) 0.0 calculate D2E/DX2 analytically ! ! D19 D(9,2,6,5) -124.3482 calculate D2E/DX2 analytically ! ! D20 D(9,2,6,15) 0.0 calculate D2E/DX2 analytically ! ! D21 D(9,2,6,16) 115.5084 calculate D2E/DX2 analytically ! ! D22 D(1,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(1,3,4,12) -124.3888 calculate D2E/DX2 analytically ! ! D24 D(1,3,4,13) 120.1142 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -120.1142 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) 115.497 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) 124.3888 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) -115.497 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8102 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -93.9499 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) 176.0409 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 17.2808 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) -34.3065 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) 166.9333 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,2) -64.8174 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) -175.9894 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 34.3525 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,2) 93.9438 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) -17.2282 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -166.8863 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416625 -0.554912 -1.428904 2 6 0 -0.688603 -1.059180 -2.489062 3 6 0 -0.872198 0.353752 -0.542412 4 6 0 0.686613 -0.760577 0.413020 5 6 0 0.606714 -2.001313 -0.188751 6 6 0 0.869685 -2.173135 -1.533951 7 1 0 -2.269965 -1.121563 -1.098130 8 1 0 0.028101 -0.423502 -2.975096 9 1 0 -1.121678 -1.812216 -3.120459 10 1 0 -0.166272 1.076003 -0.908504 11 1 0 -1.444872 0.676520 0.306783 12 1 0 0.413845 -0.652199 1.446035 13 1 0 1.429394 -0.064672 0.069518 14 1 0 0.013645 -2.754020 0.301548 15 1 0 0.735289 -3.139684 -1.982280 16 1 0 1.624144 -1.564447 -1.996843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381390 0.000000 3 C 1.381282 2.412371 0.000000 4 C 2.803318 3.225285 2.141138 0.000000 5 C 2.779200 2.803015 2.803318 1.381282 0.000000 6 C 2.803015 2.140420 3.225285 2.412371 1.381390 7 H 1.076426 2.106962 2.106924 3.339946 3.142644 8 H 2.120191 1.074234 2.707880 3.467936 3.253920 9 H 2.128183 1.073908 3.376386 4.106255 3.408519 10 H 2.119925 2.707398 1.074244 2.418029 3.253526 11 H 2.128341 3.376589 1.073903 2.572890 3.409597 12 H 3.409597 4.106825 2.572890 1.073903 2.128341 13 H 3.253526 3.467174 2.418029 1.074244 2.119925 14 H 3.142644 3.339632 3.339946 2.106924 1.076426 15 H 3.408519 2.571536 4.106255 3.376386 2.128183 16 H 3.253920 2.417928 3.467936 2.707880 2.120191 6 7 8 9 10 6 C 0.000000 7 H 3.339632 0.000000 8 H 2.417928 3.048179 0.000000 9 H 2.571536 2.425980 1.808770 0.000000 10 H 3.467174 3.048078 2.560684 3.761297 0.000000 11 H 4.106825 2.426451 3.761706 4.247853 1.808681 12 H 3.376589 3.727722 4.443815 4.955434 2.977762 13 H 2.707398 4.020656 3.370765 4.442728 2.191762 14 H 2.106962 3.136700 4.020935 3.726404 4.020656 15 H 1.073908 3.726404 2.977153 2.550676 4.442728 16 H 1.074234 4.020935 2.192279 2.977153 3.370765 11 12 13 14 15 11 H 0.000000 12 H 2.553080 0.000000 13 H 2.977762 1.808681 0.000000 14 H 3.727722 2.426451 3.048078 0.000000 15 H 4.955434 4.247853 3.761297 2.425980 0.000000 16 H 4.443815 3.761706 2.560684 3.048179 1.808770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371801 0.182674 1.389600 2 6 0 0.692125 1.003825 1.070210 3 6 0 -0.371801 -1.161260 1.070569 4 6 0 -0.371801 -1.161260 -1.070569 5 6 0 -0.371801 0.182674 -1.389600 6 6 0 0.692125 1.003825 -1.070210 7 1 0 -1.324448 0.650868 1.568350 8 1 0 1.686471 0.598136 1.096140 9 1 0 0.631203 2.056198 1.275338 10 1 0 0.557191 -1.700087 1.095881 11 1 0 -1.241559 -1.756546 1.276540 12 1 0 -1.241559 -1.756546 -1.276540 13 1 0 0.557191 -1.700087 -1.095881 14 1 0 -1.324448 0.650868 -1.568350 15 1 0 0.631203 2.056198 -1.275338 16 1 0 1.686471 0.598136 -1.096140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356944 3.7575527 2.3801505 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8292849418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\Chair vs Boat\boatqst2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801629 A.U. after 1 cycles NFock= 1 Conv=0.46D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D+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= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.94D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.32D-03 6.16D-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= 1.95D-05 9.98D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.17D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-12 4.58D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.84D-13 1.64D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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= 1.64D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.74D-02 1.12D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.16D-03 1.82D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.59D-05 1.13D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.21D-07 1.40D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 6.34D-09 1.97D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.90D-11 1.22D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.86D-13 1.08D-07. 5 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.58D-15 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16949 -11.16893 -11.16859 -11.16831 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09237 -1.03913 -0.94460 -0.87850 Alpha occ. eigenvalues -- -0.77581 -0.72506 -0.66475 -0.62745 -0.61203 Alpha occ. eigenvalues -- -0.56352 -0.54064 -0.52297 -0.50445 -0.48511 Alpha occ. eigenvalues -- -0.47673 -0.31322 -0.29219 Alpha virt. eigenvalues -- 0.14582 0.17047 0.26439 0.28737 0.30579 Alpha virt. eigenvalues -- 0.31834 0.34063 0.35703 0.37646 0.38687 Alpha virt. eigenvalues -- 0.38930 0.42542 0.43025 0.48123 0.53566 Alpha virt. eigenvalues -- 0.59321 0.63303 0.84115 0.87165 0.96823 Alpha virt. eigenvalues -- 0.96899 0.98624 1.00489 1.01010 1.07034 Alpha virt. eigenvalues -- 1.08301 1.09457 1.12955 1.16193 1.18646 Alpha virt. eigenvalues -- 1.25690 1.25819 1.31753 1.32594 1.32659 Alpha virt. eigenvalues -- 1.36843 1.37297 1.37398 1.40842 1.41344 Alpha virt. eigenvalues -- 1.43861 1.46740 1.47409 1.61220 1.78605 Alpha virt. eigenvalues -- 1.84902 1.86625 1.97371 2.11126 2.63426 Alpha virt. eigenvalues -- 2.69609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282129 0.439094 0.439380 -0.032919 -0.086030 -0.032976 2 C 0.439094 5.342058 -0.105917 -0.020017 -0.032976 0.081296 3 C 0.439380 -0.105917 5.341846 0.080972 -0.032919 -0.020017 4 C -0.032919 -0.020017 0.080972 5.341846 0.439380 -0.105917 5 C -0.086030 -0.032976 -0.032919 0.439380 5.282129 0.439094 6 C -0.032976 0.081296 -0.020017 -0.105917 0.439094 5.342058 7 H 0.407744 -0.043365 -0.043357 0.000467 -0.000298 0.000473 8 H -0.054298 0.395253 0.000920 0.000331 -0.000076 -0.016265 9 H -0.044243 0.392461 0.003248 0.000121 0.000420 -0.009506 10 H -0.054364 0.000920 0.395267 -0.016256 -0.000077 0.000332 11 H -0.044206 0.003244 0.392470 -0.009456 0.000416 0.000120 12 H 0.000416 0.000120 -0.009456 0.392470 -0.044206 0.003244 13 H -0.000077 0.000332 -0.016256 0.395267 -0.054364 0.000920 14 H -0.000298 0.000473 0.000467 -0.043357 0.407744 -0.043365 15 H 0.000420 -0.009506 0.000121 0.003248 -0.044243 0.392461 16 H -0.000076 -0.016265 0.000331 0.000920 -0.054298 0.395253 7 8 9 10 11 12 1 C 0.407744 -0.054298 -0.044243 -0.054364 -0.044206 0.000416 2 C -0.043365 0.395253 0.392461 0.000920 0.003244 0.000120 3 C -0.043357 0.000920 0.003248 0.395267 0.392470 -0.009456 4 C 0.000467 0.000331 0.000121 -0.016256 -0.009456 0.392470 5 C -0.000298 -0.000076 0.000420 -0.000077 0.000416 -0.044206 6 C 0.000473 -0.016265 -0.009506 0.000332 0.000120 0.003244 7 H 0.469448 0.002366 -0.002360 0.002369 -0.002359 -0.000007 8 H 0.002366 0.477278 -0.023453 0.001744 -0.000028 -0.000004 9 H -0.002360 -0.023453 0.468308 -0.000028 -0.000059 -0.000001 10 H 0.002369 0.001744 -0.000028 0.477392 -0.023471 0.000225 11 H -0.002359 -0.000028 -0.000059 -0.023471 0.468270 -0.000079 12 H -0.000007 -0.000004 -0.000001 0.000225 -0.000079 0.468270 13 H -0.000006 -0.000069 -0.000004 -0.001572 0.000225 -0.023471 14 H 0.000041 -0.000006 -0.000007 -0.000006 -0.000007 -0.002359 15 H -0.000007 0.000226 -0.000081 -0.000004 -0.000001 -0.000059 16 H -0.000006 -0.001573 0.000226 -0.000069 -0.000004 -0.000028 13 14 15 16 1 C -0.000077 -0.000298 0.000420 -0.000076 2 C 0.000332 0.000473 -0.009506 -0.016265 3 C -0.016256 0.000467 0.000121 0.000331 4 C 0.395267 -0.043357 0.003248 0.000920 5 C -0.054364 0.407744 -0.044243 -0.054298 6 C 0.000920 -0.043365 0.392461 0.395253 7 H -0.000006 0.000041 -0.000007 -0.000006 8 H -0.000069 -0.000006 0.000226 -0.001573 9 H -0.000004 -0.000007 -0.000081 0.000226 10 H -0.001572 -0.000006 -0.000004 -0.000069 11 H 0.000225 -0.000007 -0.000001 -0.000004 12 H -0.023471 -0.002359 -0.000059 -0.000028 13 H 0.477392 0.002369 -0.000028 0.001744 14 H 0.002369 0.469448 -0.002360 0.002366 15 H -0.000028 -0.002360 0.468308 -0.023453 16 H 0.001744 0.002366 -0.023453 0.477278 Mulliken charges: 1 1 C -0.219694 2 C -0.427206 3 C -0.427099 4 C -0.427099 5 C -0.219694 6 C -0.427206 7 H 0.208858 8 H 0.217657 9 H 0.214961 10 H 0.217599 11 H 0.214924 12 H 0.214924 13 H 0.217599 14 H 0.208858 15 H 0.214961 16 H 0.217657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010836 2 C 0.005412 3 C 0.005425 4 C 0.005425 5 C -0.010836 6 C 0.005412 APT charges: 1 1 C -0.168334 2 C 0.064059 3 C 0.064056 4 C 0.064056 5 C -0.168334 6 C 0.064059 7 H 0.022920 8 H 0.003730 9 H 0.004894 10 H 0.003722 11 H 0.004953 12 H 0.004953 13 H 0.003722 14 H 0.022920 15 H 0.004894 16 H 0.003730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.145414 2 C 0.072683 3 C 0.072731 4 C 0.072731 5 C -0.145414 6 C 0.072683 Electronic spatial extent (au): = 587.8170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1419 Y= -0.0690 Z= 0.0000 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0577 YY= -35.7980 ZZ= -44.8199 XY= 0.1667 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8342 YY= 3.0939 ZZ= -5.9280 XY= 0.1667 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2810 YYY= 1.3935 ZZZ= 0.0000 XYY= -0.2901 XXY= -1.3895 XXZ= 0.0000 XZZ= -2.0352 YZZ= 0.9925 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.6104 YYYY= -267.1294 ZZZZ= -435.2505 XXXY= -44.7608 XXXZ= 0.0000 YYYX= -41.7289 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2649 XXZZ= -83.8671 YYZZ= -108.6271 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0295 N-N= 2.288292849418D+02 E-N=-9.960050285477D+02 KE= 2.312138886800D+02 Symmetry A' KE= 1.154367190560D+02 Symmetry A" KE= 1.157771696240D+02 Exact polarizability: 54.975 9.463 69.604 0.000 0.000 63.773 Approx polarizability: 52.752 10.519 69.015 0.000 0.000 59.543 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.7829 -6.0289 0.0002 0.0007 0.0009 1.0012 Low frequencies --- 3.0476 155.2200 381.9326 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4871843 0.9885969 6.2193468 Diagonal vibrational hyperpolarizability: 4.9047604 -10.6683936 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.7829 155.2200 381.9326 Red. masses -- 8.4472 2.2255 5.3998 Frc consts -- 3.5099 0.0316 0.4641 IR Inten -- 1.5635 0.0000 0.0606 Raman Activ -- 27.0673 0.1964 42.6582 Depolar (P) -- 0.7500 0.7500 0.1874 Depolar (U) -- 0.8571 0.8571 0.3157 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 0.00 0.02 0.04 0.00 0.00 0.00 0.19 2 6 -0.05 -0.04 0.40 0.12 -0.11 -0.01 0.00 0.01 0.29 3 6 0.00 -0.07 -0.40 -0.16 0.03 0.01 -0.01 -0.01 0.29 4 6 0.00 -0.07 0.40 0.16 -0.03 0.01 -0.01 -0.01 -0.29 5 6 0.05 0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.05 -0.04 -0.40 -0.12 0.11 -0.01 0.00 0.01 -0.29 7 1 0.02 0.05 0.00 0.08 0.17 0.00 0.03 -0.01 0.36 8 1 -0.05 -0.04 -0.27 0.06 -0.27 -0.12 0.00 0.00 0.08 9 1 -0.02 0.02 0.02 0.31 -0.11 0.05 0.02 0.01 0.28 10 1 0.00 -0.07 0.27 -0.25 -0.12 0.12 0.00 0.00 0.08 11 1 0.03 0.00 -0.02 -0.28 0.18 -0.05 0.00 -0.02 0.28 12 1 0.03 0.00 0.02 0.28 -0.18 -0.05 0.00 -0.02 -0.28 13 1 0.00 -0.07 -0.27 0.25 0.12 0.12 0.00 0.00 -0.08 14 1 0.02 0.05 0.00 -0.08 -0.17 0.00 0.03 -0.01 -0.36 15 1 -0.02 0.02 -0.02 -0.31 0.11 0.05 0.02 0.01 -0.28 16 1 -0.05 -0.04 0.27 -0.06 0.27 -0.12 0.00 0.00 -0.08 4 5 6 A" A" A' Frequencies -- 395.0551 441.8554 459.4201 Red. masses -- 4.5448 2.1413 2.1543 Frc consts -- 0.4179 0.2463 0.2679 IR Inten -- 0.0001 12.0607 0.0043 Raman Activ -- 21.1364 18.2818 1.8237 Depolar (P) -- 0.7500 0.7500 0.1104 Depolar (U) -- 0.8571 0.8571 0.1988 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 0.00 0.01 0.00 0.15 0.11 -0.05 0.14 2 6 0.11 0.13 0.21 -0.08 0.04 -0.08 -0.02 0.06 -0.07 3 6 0.03 0.17 -0.21 -0.08 0.04 -0.08 -0.06 -0.02 -0.07 4 6 -0.03 -0.17 -0.21 0.08 -0.04 -0.08 -0.06 -0.02 0.07 5 6 -0.06 -0.12 0.00 -0.01 0.00 0.15 0.11 -0.05 -0.14 6 6 -0.11 -0.13 0.21 0.08 -0.04 -0.08 -0.02 0.06 0.07 7 1 0.07 0.15 0.00 0.06 -0.03 0.54 0.16 -0.08 0.47 8 1 0.11 0.13 0.22 -0.05 0.09 -0.24 0.04 0.21 -0.18 9 1 0.10 0.12 0.23 -0.08 0.04 -0.04 -0.13 0.04 0.03 10 1 0.04 0.17 -0.22 -0.11 -0.01 -0.24 -0.14 -0.16 -0.18 11 1 0.04 0.16 -0.23 -0.08 0.04 -0.04 -0.11 0.08 0.03 12 1 -0.04 -0.16 -0.23 0.08 -0.04 -0.04 -0.11 0.08 -0.03 13 1 -0.04 -0.17 -0.22 0.11 0.01 -0.24 -0.14 -0.16 0.18 14 1 -0.07 -0.15 0.00 -0.06 0.03 0.54 0.16 -0.08 -0.47 15 1 -0.10 -0.12 0.23 0.08 -0.04 -0.04 -0.13 0.04 -0.03 16 1 -0.11 -0.13 0.22 0.05 -0.09 -0.24 0.04 0.21 0.18 7 8 9 A" A' A' Frequencies -- 460.0297 494.3579 858.5667 Red. masses -- 1.7182 1.8142 1.4359 Frc consts -- 0.2142 0.2612 0.6236 IR Inten -- 2.8778 0.0418 0.1406 Raman Activ -- 0.5978 8.2034 5.1358 Depolar (P) -- 0.7500 0.1963 0.7316 Depolar (U) -- 0.8571 0.3281 0.8450 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.03 -0.07 0.04 0.10 0.00 0.00 0.13 2 6 0.01 0.09 0.01 -0.02 -0.08 -0.05 0.00 -0.04 0.00 3 6 -0.06 -0.07 0.01 0.05 0.07 -0.05 0.03 0.03 0.00 4 6 0.06 0.07 0.01 0.05 0.07 0.05 0.03 0.03 0.00 5 6 -0.11 0.05 -0.03 -0.07 0.04 -0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 0.01 -0.02 -0.08 0.05 0.00 -0.04 0.00 7 1 0.09 -0.04 -0.13 -0.04 0.02 0.31 -0.06 0.03 -0.23 8 1 0.12 0.35 0.09 -0.11 -0.30 -0.12 0.04 0.07 0.22 9 1 -0.27 0.09 -0.03 0.24 -0.08 0.01 -0.13 0.03 -0.37 10 1 -0.20 -0.30 0.09 0.17 0.27 -0.12 -0.03 -0.07 0.20 11 1 -0.23 0.16 -0.03 0.21 -0.14 0.01 -0.10 0.08 -0.39 12 1 0.23 -0.16 -0.03 0.21 -0.14 -0.01 -0.10 0.08 0.39 13 1 0.20 0.30 0.09 0.17 0.27 0.12 -0.03 -0.07 -0.20 14 1 -0.09 0.04 -0.13 -0.04 0.02 -0.31 -0.06 0.03 0.23 15 1 0.27 -0.09 -0.03 0.24 -0.08 -0.01 -0.13 0.03 0.37 16 1 -0.12 -0.35 0.09 -0.11 -0.30 0.12 0.04 0.07 -0.22 10 11 12 A' A" A' Frequencies -- 865.1780 872.2334 886.1076 Red. masses -- 1.2601 1.4567 1.0879 Frc consts -- 0.5557 0.6530 0.5033 IR Inten -- 15.7592 71.2462 7.3696 Raman Activ -- 1.1420 6.2595 0.6287 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 2 6 -0.04 -0.01 -0.04 0.01 -0.03 -0.03 0.02 -0.03 0.01 3 6 0.02 -0.04 0.04 0.03 0.02 -0.03 -0.04 0.00 -0.01 4 6 0.02 -0.04 -0.04 -0.03 -0.02 -0.03 -0.04 0.00 0.01 5 6 0.03 0.06 0.00 0.00 0.00 0.13 0.01 0.01 0.00 6 6 -0.04 -0.01 0.04 -0.01 0.03 -0.03 0.02 -0.03 -0.01 7 1 0.03 0.06 -0.01 -0.08 0.04 -0.38 0.04 0.08 0.00 8 1 -0.08 -0.09 -0.37 0.02 0.01 0.12 0.09 0.15 0.18 9 1 0.06 0.04 -0.30 -0.03 0.03 -0.38 -0.21 0.03 -0.37 10 1 -0.03 -0.12 0.38 0.01 -0.02 0.12 0.06 0.17 -0.18 11 1 -0.01 0.08 0.28 -0.04 0.01 -0.38 0.15 -0.15 0.37 12 1 -0.01 0.08 -0.28 0.04 -0.01 -0.38 0.15 -0.15 -0.37 13 1 -0.03 -0.12 -0.38 -0.01 0.02 0.12 0.06 0.17 0.18 14 1 0.03 0.06 0.01 0.08 -0.04 -0.38 0.04 0.08 0.00 15 1 0.06 0.04 0.30 0.03 -0.03 -0.38 -0.21 0.03 0.37 16 1 -0.08 -0.09 0.37 -0.02 -0.01 0.12 0.09 0.15 -0.18 13 14 15 A" A" A' Frequencies -- 981.0890 1085.0306 1106.1266 Red. masses -- 1.2287 1.0427 1.8243 Frc consts -- 0.6968 0.7233 1.3151 IR Inten -- 0.0002 0.0001 2.6332 Raman Activ -- 0.7777 3.8132 6.9852 Depolar (P) -- 0.7500 0.7500 0.0539 Depolar (U) -- 0.8571 0.8571 0.1023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.11 2 6 -0.05 0.05 0.00 0.02 -0.02 -0.01 -0.04 -0.10 0.04 3 6 0.07 0.00 0.00 -0.03 0.00 0.01 0.05 0.09 0.04 4 6 -0.07 0.00 0.00 0.03 0.00 0.01 0.05 0.09 -0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.11 6 6 0.05 -0.05 0.00 -0.02 0.02 -0.01 -0.04 -0.10 -0.04 7 1 -0.06 -0.13 0.00 0.09 0.17 0.00 0.10 -0.05 0.41 8 1 -0.13 -0.16 -0.27 0.12 0.23 -0.24 0.02 0.07 -0.09 9 1 0.22 0.02 0.27 -0.20 -0.07 0.25 -0.30 -0.08 -0.18 10 1 -0.05 -0.20 0.27 0.11 0.23 0.24 -0.04 -0.06 -0.09 11 1 -0.12 0.18 -0.27 0.06 -0.20 -0.25 -0.12 0.29 -0.18 12 1 0.12 -0.18 -0.27 -0.06 0.20 -0.25 -0.12 0.29 0.18 13 1 0.05 0.20 0.27 -0.11 -0.23 0.24 -0.04 -0.06 0.09 14 1 0.06 0.13 0.00 -0.09 -0.17 0.00 0.10 -0.05 -0.41 15 1 -0.22 -0.02 0.27 0.20 0.07 0.25 -0.30 -0.08 0.18 16 1 0.13 0.16 -0.27 -0.12 -0.23 -0.24 0.02 0.07 0.09 16 17 18 A' A" A' Frequencies -- 1119.1660 1131.3217 1160.4407 Red. masses -- 1.0768 1.9116 1.2589 Frc consts -- 0.7947 1.4415 0.9988 IR Inten -- 0.2055 26.5667 0.1506 Raman Activ -- 0.0002 0.1097 19.4638 Depolar (P) -- 0.5101 0.7500 0.3158 Depolar (U) -- 0.6756 0.8571 0.4800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.02 -0.01 0.03 2 6 0.02 -0.03 -0.01 0.05 0.13 0.01 -0.03 -0.05 -0.03 3 6 -0.04 0.00 0.01 -0.07 -0.12 0.01 0.03 0.06 -0.03 4 6 -0.04 0.00 -0.01 0.07 0.12 0.01 0.03 0.06 0.03 5 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.02 -0.01 -0.03 6 6 0.02 -0.03 0.01 -0.05 -0.13 0.01 -0.03 -0.05 0.03 7 1 0.12 0.24 0.00 -0.07 0.03 -0.18 0.00 0.00 -0.12 8 1 0.12 0.22 -0.25 -0.03 -0.08 -0.17 0.00 0.03 0.24 9 1 -0.21 -0.08 0.19 0.38 0.17 -0.05 -0.18 -0.14 0.36 10 1 0.10 0.23 0.25 0.05 0.07 -0.17 -0.02 -0.02 0.24 11 1 0.07 -0.22 -0.19 0.10 -0.40 -0.05 0.00 0.22 0.36 12 1 0.07 -0.22 0.19 -0.10 0.40 -0.05 0.00 0.22 -0.36 13 1 0.10 0.23 -0.25 -0.05 -0.07 -0.17 -0.02 -0.02 -0.24 14 1 0.12 0.24 0.00 0.07 -0.03 -0.18 0.00 0.00 0.12 15 1 -0.21 -0.08 -0.19 -0.38 -0.17 -0.05 -0.18 -0.14 -0.36 16 1 0.12 0.22 0.25 0.03 0.08 -0.17 0.00 0.03 -0.24 19 20 21 A" A' A" Frequencies -- 1162.5042 1188.2486 1197.7384 Red. masses -- 1.2216 1.2204 1.2365 Frc consts -- 0.9727 1.0153 1.0451 IR Inten -- 31.4050 0.0001 0.0008 Raman Activ -- 2.9746 5.5087 6.9120 Depolar (P) -- 0.7500 0.1544 0.7500 Depolar (U) -- 0.8571 0.2675 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.06 -0.05 0.02 -0.03 0.01 0.01 0.00 2 6 -0.03 0.00 -0.03 0.04 0.03 -0.02 0.00 0.01 -0.07 3 6 -0.02 0.03 -0.03 0.00 -0.05 -0.02 0.00 0.01 0.07 4 6 0.02 -0.03 -0.03 0.00 -0.05 0.02 0.00 -0.01 0.07 5 6 -0.03 0.02 0.06 -0.05 0.02 0.03 -0.01 -0.01 0.00 6 6 0.03 0.00 -0.03 0.04 0.03 0.02 0.00 -0.01 -0.07 7 1 -0.05 0.02 -0.46 0.02 -0.01 0.44 0.01 0.01 0.00 8 1 -0.04 -0.01 -0.09 0.03 0.01 0.38 -0.01 -0.02 0.36 9 1 -0.01 -0.07 0.35 0.05 0.04 -0.03 0.01 -0.06 0.33 10 1 -0.02 0.03 -0.09 0.01 -0.03 0.38 -0.01 -0.02 -0.36 11 1 0.05 0.05 0.35 0.00 -0.06 -0.03 -0.06 -0.03 -0.33 12 1 -0.05 -0.05 0.35 0.00 -0.06 0.03 0.06 0.03 -0.33 13 1 0.02 -0.03 -0.09 0.01 -0.03 -0.38 0.01 0.02 -0.36 14 1 0.05 -0.02 -0.46 0.02 -0.01 -0.44 -0.01 -0.01 0.00 15 1 0.01 0.07 0.35 0.05 0.04 0.03 -0.01 0.06 0.33 16 1 0.04 0.01 -0.09 0.03 0.01 -0.38 0.01 0.02 0.36 22 23 24 A" A' A" Frequencies -- 1218.1620 1396.3884 1403.2517 Red. masses -- 1.2706 1.4483 2.0932 Frc consts -- 1.1109 1.6639 2.4284 IR Inten -- 20.4720 3.4755 2.1171 Raman Activ -- 3.2339 7.0378 2.5846 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 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 -0.04 2 6 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 -0.09 0.02 0.03 3 6 0.01 0.03 0.07 0.03 -0.06 0.02 -0.07 0.06 0.03 4 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 0.07 -0.06 0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 -0.04 6 6 0.02 0.03 0.07 -0.07 -0.02 0.02 0.09 -0.02 0.03 7 1 -0.02 0.01 -0.15 0.22 0.45 0.00 0.16 -0.08 -0.04 8 1 0.02 0.06 -0.45 -0.13 -0.15 0.23 -0.24 -0.34 0.06 9 1 -0.11 0.00 -0.13 -0.09 -0.05 0.11 0.06 0.05 -0.15 10 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 0.12 0.40 0.06 11 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 -0.08 -0.15 12 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 0.08 -0.15 13 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 -0.12 -0.40 0.06 14 1 0.02 -0.01 -0.15 0.22 0.45 0.00 -0.16 0.08 -0.04 15 1 0.11 0.00 -0.13 -0.09 -0.05 -0.11 -0.06 -0.05 -0.15 16 1 -0.02 -0.06 -0.45 -0.13 -0.15 -0.23 0.24 0.34 0.06 25 26 27 A' A" A' Frequencies -- 1417.7881 1423.4485 1583.0045 Red. masses -- 1.8768 1.3462 1.3353 Frc consts -- 2.2227 1.6071 1.9714 IR Inten -- 0.1056 0.0000 10.4475 Raman Activ -- 9.9568 8.9637 0.0192 Depolar (P) -- 0.0502 0.7500 0.7483 Depolar (U) -- 0.0957 0.8571 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 -0.03 0.03 0.06 0.00 0.05 0.10 0.00 2 6 -0.08 0.03 0.01 -0.07 -0.01 0.02 0.02 -0.02 -0.02 3 6 -0.07 0.05 0.01 0.03 -0.06 -0.02 -0.03 0.01 0.02 4 6 -0.07 0.05 -0.01 -0.03 0.06 -0.02 -0.03 0.01 -0.02 5 6 0.14 -0.07 0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 -0.08 0.03 -0.01 0.07 0.01 0.02 0.02 -0.02 0.02 7 1 0.15 -0.08 -0.01 0.27 0.56 0.00 -0.21 -0.44 0.00 8 1 -0.22 -0.32 0.20 -0.13 -0.15 0.02 -0.04 -0.15 -0.01 9 1 0.09 0.05 -0.10 -0.08 -0.02 -0.01 -0.30 -0.06 0.08 10 1 0.12 0.38 0.20 -0.04 -0.20 -0.03 -0.09 -0.12 0.01 11 1 0.02 -0.10 -0.10 0.04 -0.07 0.01 0.13 -0.28 -0.08 12 1 0.02 -0.10 0.10 -0.04 0.07 0.01 0.13 -0.28 0.08 13 1 0.12 0.38 -0.20 0.04 0.20 -0.03 -0.09 -0.12 -0.01 14 1 0.15 -0.08 0.01 -0.27 -0.56 0.00 -0.21 -0.44 0.00 15 1 0.09 0.05 0.10 0.08 0.02 -0.01 -0.30 -0.06 -0.08 16 1 -0.22 -0.32 -0.20 0.13 0.15 0.02 -0.04 -0.15 0.01 28 29 30 A" A" A' Frequencies -- 1599.7056 1671.4686 1687.0574 Red. masses -- 1.1981 1.2696 1.4158 Frc consts -- 1.8064 2.0898 2.3741 IR Inten -- 0.0000 0.5694 2.5873 Raman Activ -- 9.3755 3.5289 19.5489 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 -0.08 0.00 0.02 -0.01 -0.02 0.05 0.07 -0.01 2 6 -0.03 0.00 0.00 -0.06 -0.04 0.01 -0.08 -0.07 -0.01 3 6 0.02 -0.02 0.00 -0.01 0.07 0.01 -0.01 -0.02 0.02 4 6 -0.02 0.02 0.00 0.01 -0.07 0.01 -0.01 -0.02 -0.02 5 6 0.04 0.08 0.00 -0.02 0.01 -0.02 0.05 0.07 0.01 6 6 0.03 0.00 0.00 0.06 0.04 0.01 -0.08 -0.07 0.01 7 1 0.13 0.26 0.00 0.03 -0.02 0.00 -0.07 -0.19 0.00 8 1 0.08 0.25 0.05 0.08 0.31 0.04 0.13 0.45 0.11 9 1 0.36 0.04 -0.03 0.37 -0.01 -0.03 0.44 -0.04 0.04 10 1 0.15 0.22 -0.05 -0.20 -0.26 0.04 0.04 0.08 -0.04 11 1 -0.19 0.31 0.03 0.23 -0.29 -0.03 -0.04 -0.02 -0.06 12 1 0.19 -0.31 0.03 -0.23 0.29 -0.03 -0.04 -0.02 0.06 13 1 -0.15 -0.22 -0.05 0.20 0.26 0.04 0.04 0.08 0.04 14 1 -0.13 -0.26 0.00 -0.03 0.02 0.00 -0.07 -0.19 0.00 15 1 -0.36 -0.04 -0.03 -0.37 0.01 -0.03 0.44 -0.04 -0.04 16 1 -0.08 -0.25 0.05 -0.08 -0.31 0.04 0.13 0.45 -0.11 31 32 33 A' A" A" Frequencies -- 1687.2245 1747.8164 3301.7644 Red. masses -- 1.3107 2.8588 1.0722 Frc consts -- 2.1984 5.1455 6.8869 IR Inten -- 5.9549 0.0000 0.7211 Raman Activ -- 14.3774 22.6425 21.3600 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 -0.01 0.10 0.20 0.00 -0.04 0.02 0.01 2 6 -0.02 0.00 0.01 -0.09 -0.10 0.02 -0.01 -0.01 0.00 3 6 0.00 0.10 0.00 -0.02 -0.13 -0.02 0.00 0.02 0.00 4 6 0.00 0.10 0.00 0.02 0.13 -0.02 0.00 -0.02 0.00 5 6 0.00 -0.06 0.01 -0.10 -0.20 0.00 0.04 -0.02 0.01 6 6 -0.02 0.00 -0.01 0.09 0.10 0.02 0.01 0.01 0.00 7 1 0.08 0.10 0.00 -0.17 -0.34 0.00 0.49 -0.24 -0.10 8 1 0.02 0.10 0.01 0.06 0.30 0.01 0.16 -0.07 0.00 9 1 0.17 0.02 -0.04 0.18 -0.09 0.01 -0.02 0.24 0.04 10 1 -0.27 -0.37 0.10 0.20 0.24 -0.02 0.15 -0.08 0.00 11 1 0.30 -0.34 0.02 -0.18 0.09 -0.01 -0.20 -0.13 0.04 12 1 0.30 -0.34 -0.02 0.18 -0.09 -0.01 0.20 0.13 0.04 13 1 -0.27 -0.37 -0.10 -0.20 -0.24 -0.02 -0.15 0.08 0.00 14 1 0.08 0.10 0.00 0.17 0.34 0.00 -0.49 0.24 -0.10 15 1 0.17 0.02 0.04 -0.18 0.09 0.01 0.02 -0.24 0.04 16 1 0.02 0.10 -0.01 -0.06 -0.30 0.01 -0.16 0.07 0.00 34 35 36 A" A' A" Frequencies -- 3302.9790 3306.8985 3308.8819 Red. masses -- 1.0590 1.0819 1.0741 Frc consts -- 6.8069 6.9707 6.9291 IR Inten -- 0.0000 27.3535 30.7685 Raman Activ -- 26.7589 78.5679 1.7002 Depolar (P) -- 0.7500 0.6898 0.7500 Depolar (U) -- 0.8571 0.8164 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.02 0.01 -0.03 0.02 0.01 2 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 3 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 4 6 -0.01 0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 5 6 0.00 0.00 0.00 -0.05 0.02 -0.01 0.03 -0.02 0.01 6 6 0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 7 1 0.00 0.00 0.00 0.58 -0.28 -0.11 0.35 -0.17 -0.07 8 1 0.36 -0.15 0.00 0.05 -0.02 0.00 -0.33 0.14 0.00 9 1 -0.03 0.30 0.05 -0.01 0.17 0.03 0.02 -0.21 -0.03 10 1 -0.34 0.19 0.00 0.05 -0.03 0.00 -0.31 0.18 0.00 11 1 0.26 0.17 -0.05 -0.14 -0.09 0.03 0.17 0.11 -0.03 12 1 -0.26 -0.17 -0.05 -0.14 -0.09 -0.03 -0.17 -0.11 -0.03 13 1 0.34 -0.19 0.00 0.05 -0.03 0.00 0.31 -0.18 0.00 14 1 0.00 0.00 0.00 0.58 -0.28 0.11 -0.35 0.17 -0.07 15 1 0.03 -0.30 0.05 -0.01 0.17 -0.03 -0.02 0.21 -0.03 16 1 -0.36 0.15 0.00 0.05 -0.02 0.00 0.33 -0.14 0.00 37 38 39 A' A' A" Frequencies -- 3317.6271 3324.7053 3380.0315 Red. masses -- 1.0557 1.0641 1.1150 Frc consts -- 6.8461 6.9301 7.5056 IR Inten -- 30.8135 1.2469 0.0001 Raman Activ -- 0.2600 360.4743 23.5383 Depolar (P) -- 0.7500 0.0782 0.7500 Depolar (U) -- 0.8571 0.1451 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.02 0.01 0.03 0.02 0.00 0.03 -0.04 -0.01 3 6 0.00 0.03 -0.01 0.00 -0.03 0.00 -0.05 -0.01 0.01 4 6 0.00 0.03 0.01 0.00 -0.03 0.00 0.05 0.01 0.01 5 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 -0.01 0.03 0.02 0.00 -0.03 0.04 -0.01 7 1 0.00 0.00 0.00 0.19 -0.09 -0.04 0.00 0.00 0.00 8 1 -0.34 0.14 0.00 -0.33 0.14 0.00 -0.28 0.11 0.00 9 1 0.03 -0.33 -0.06 0.02 -0.30 -0.05 -0.02 0.39 0.07 10 1 0.32 -0.18 0.00 -0.31 0.18 0.00 0.26 -0.16 0.00 11 1 -0.28 -0.18 0.06 0.25 0.17 -0.05 0.32 0.22 -0.07 12 1 -0.28 -0.18 -0.06 0.25 0.17 0.05 -0.32 -0.22 -0.07 13 1 0.32 -0.18 0.00 -0.31 0.18 0.00 -0.26 0.16 0.00 14 1 0.00 0.00 0.00 0.19 -0.09 0.04 0.00 0.00 0.00 15 1 0.03 -0.33 0.06 0.02 -0.30 0.05 0.02 -0.39 0.07 16 1 -0.34 0.14 0.00 -0.33 0.14 0.00 0.28 -0.11 0.00 40 41 42 A" A' A' Frequencies -- 3384.0998 3397.0497 3403.8505 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5221 7.5741 7.6040 IR Inten -- 1.5717 12.6350 39.8996 Raman Activ -- 35.9072 91.9361 98.1181 Depolar (P) -- 0.7500 0.7500 0.6030 Depolar (U) -- 0.8571 0.8571 0.7524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 -0.02 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 3 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 0.00 4 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.02 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 7 1 0.13 -0.06 -0.03 0.00 0.00 0.00 -0.11 0.06 0.02 8 1 0.28 -0.11 0.00 0.31 -0.12 0.00 -0.32 0.12 0.00 9 1 0.02 -0.38 -0.07 0.02 -0.36 -0.07 -0.02 0.35 0.06 10 1 0.26 -0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 11 1 0.31 0.21 -0.07 -0.30 -0.21 0.07 -0.28 -0.20 0.06 12 1 -0.31 -0.21 -0.07 -0.30 -0.21 -0.07 -0.28 -0.20 -0.06 13 1 -0.26 0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 14 1 -0.13 0.06 -0.03 0.00 0.00 0.00 -0.11 0.06 -0.02 15 1 -0.02 0.38 -0.07 0.02 -0.36 0.07 -0.02 0.35 -0.06 16 1 -0.28 0.11 0.00 0.31 -0.12 0.00 -0.32 0.12 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.89744 480.29698 758.24666 X 0.00000 0.44101 0.89750 Y 0.00000 0.89750 -0.44101 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21768 0.18033 0.11423 Rotational constants (GHZ): 4.53569 3.75755 2.38015 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.2 (Joules/Mol) 95.30215 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.33 549.52 568.40 635.73 661.00 (Kelvin) 661.88 711.27 1235.28 1244.80 1254.95 1274.91 1411.57 1561.12 1591.47 1610.23 1627.72 1669.61 1672.58 1709.62 1723.28 1752.66 2009.09 2018.96 2039.88 2048.02 2277.59 2301.62 2404.87 2427.30 2427.54 2514.71 4750.50 4752.24 4757.88 4760.74 4773.32 4783.50 4863.11 4868.96 4887.59 4897.38 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257721D-56 -56.588851 -130.300645 Total V=0 0.185365D+14 13.268029 30.550765 Vib (Bot) 0.647082D-69 -69.189041 -159.313653 Vib (Bot) 1 0.130433D+01 0.115388 0.265692 Vib (Bot) 2 0.472756D+00 -0.325363 -0.749176 Vib (Bot) 3 0.452795D+00 -0.344098 -0.792315 Vib (Bot) 4 0.390661D+00 -0.408200 -0.939916 Vib (Bot) 5 0.370401D+00 -0.431328 -0.993169 Vib (Bot) 6 0.369724D+00 -0.432123 -0.994999 Vib (Bot) 7 0.334119D+00 -0.476099 -1.096258 Vib (V=0) 0.465414D+01 0.667839 1.537756 Vib (V=0) 1 0.189688D+01 0.278041 0.640212 Vib (V=0) 2 0.118811D+01 0.074857 0.172366 Vib (V=0) 3 0.117455D+01 0.069873 0.160889 Vib (V=0) 4 0.113452D+01 0.054812 0.126210 Vib (V=0) 5 0.112225D+01 0.050090 0.115337 Vib (V=0) 6 0.112185D+01 0.049934 0.114978 Vib (V=0) 7 0.110136D+01 0.041930 0.096547 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136267D+06 5.134392 11.822375 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152955 0.000242801 -0.000102329 2 6 0.000108090 -0.000229889 0.000063698 3 6 0.000001679 -0.000025371 0.000038446 4 6 -0.000044306 0.000007502 0.000010260 5 6 0.000259664 -0.000052162 0.000150575 6 6 -0.000222085 0.000006139 -0.000138674 7 1 0.000119646 -0.000033351 0.000039182 8 1 -0.000028632 0.000010060 -0.000005773 9 1 -0.000041806 0.000059008 -0.000059770 10 1 -0.000019448 0.000005495 0.000007561 11 1 -0.000029202 0.000001718 -0.000007141 12 1 0.000007696 -0.000024658 0.000015474 13 1 0.000000419 -0.000008707 0.000019738 14 1 -0.000057916 0.000093581 -0.000069649 15 1 0.000086061 -0.000032399 0.000018603 16 1 0.000013094 -0.000019768 0.000019801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259664 RMS 0.000089355 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101081 RMS 0.000035082 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 --- -0.07798 0.00295 0.00919 0.01561 0.01653 Eigenvalues --- 0.01700 0.03079 0.03119 0.03763 0.03991 Eigenvalues --- 0.04919 0.04992 0.05481 0.05885 0.06441 Eigenvalues --- 0.06457 0.06618 0.06642 0.06914 0.07531 Eigenvalues --- 0.08520 0.08734 0.10148 0.13073 0.13199 Eigenvalues --- 0.14250 0.16293 0.22104 0.38570 0.38601 Eigenvalues --- 0.38952 0.39091 0.39278 0.39614 0.39773 Eigenvalues --- 0.39809 0.39887 0.40188 0.40269 0.48046 Eigenvalues --- 0.48521 0.57817 Eigenvectors required to have negative eigenvalues: R4 R7 R13 R1 R10 1 -0.55516 0.55512 0.14995 0.14995 -0.14984 R2 D42 D5 D11 D36 1 -0.14984 0.11763 -0.11763 -0.11739 0.11739 Angle between quadratic step and forces= 53.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061308 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00008 0.00000 0.00010 0.00010 2.61055 R2 2.61024 0.00001 0.00000 0.00031 0.00031 2.61055 R3 2.03415 -0.00007 0.00000 -0.00011 -0.00011 2.03404 R4 4.04481 0.00000 0.00000 -0.00083 -0.00083 4.04398 R5 2.03001 -0.00001 0.00000 0.00003 0.00003 2.03003 R6 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R7 4.04616 0.00006 0.00000 -0.00218 -0.00218 4.04398 R8 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03003 R9 2.02938 0.00001 0.00000 0.00006 0.00006 2.02944 R10 2.61024 0.00001 0.00000 0.00031 0.00031 2.61055 R11 2.02938 0.00001 0.00000 0.00006 0.00006 2.02944 R12 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03003 R13 2.61045 0.00008 0.00000 0.00010 0.00010 2.61055 R14 2.03415 -0.00007 0.00000 -0.00011 -0.00011 2.03404 R15 2.02939 0.00001 0.00000 0.00005 0.00005 2.02944 R16 2.03001 -0.00001 0.00000 0.00003 0.00003 2.03003 A1 2.12347 0.00010 0.00000 0.00032 0.00032 2.12379 A2 2.05044 -0.00006 0.00000 -0.00055 -0.00055 2.04989 A3 2.05053 -0.00006 0.00000 -0.00064 -0.00064 2.04989 A4 1.80412 0.00000 0.00000 0.00030 0.00030 1.80442 A5 2.07469 -0.00002 0.00000 -0.00030 -0.00030 2.07439 A6 2.08824 -0.00001 0.00000 -0.00014 -0.00014 2.08810 A7 1.59494 0.00001 0.00000 0.00019 0.00019 1.59513 A8 1.76299 0.00006 0.00000 0.00107 0.00107 1.76406 A9 2.00202 -0.00001 0.00000 -0.00037 -0.00037 2.00165 A10 1.80387 -0.00001 0.00000 0.00055 0.00055 1.80442 A11 2.07440 0.00001 0.00000 -0.00001 -0.00001 2.07439 A12 2.08867 -0.00002 0.00000 -0.00057 -0.00057 2.08810 A13 1.59436 0.00000 0.00000 0.00076 0.00076 1.59513 A14 1.76379 0.00003 0.00000 0.00027 0.00027 1.76406 A15 2.00186 0.00000 0.00000 -0.00021 -0.00021 2.00165 A16 1.80387 -0.00001 0.00000 0.00055 0.00055 1.80442 A17 1.76379 0.00003 0.00000 0.00027 0.00027 1.76406 A18 1.59436 0.00000 0.00000 0.00076 0.00076 1.59513 A19 2.08867 -0.00002 0.00000 -0.00057 -0.00057 2.08810 A20 2.07440 0.00001 0.00000 -0.00001 -0.00001 2.07439 A21 2.00186 0.00000 0.00000 -0.00021 -0.00021 2.00165 A22 2.12347 0.00010 0.00000 0.00032 0.00032 2.12379 A23 2.05053 -0.00006 0.00000 -0.00064 -0.00064 2.04989 A24 2.05044 -0.00006 0.00000 -0.00055 -0.00055 2.04989 A25 1.80412 0.00000 0.00000 0.00030 0.00030 1.80442 A26 1.76299 0.00006 0.00000 0.00107 0.00107 1.76406 A27 1.59494 0.00001 0.00000 0.00019 0.00019 1.59513 A28 2.08824 -0.00001 0.00000 -0.00014 -0.00014 2.08810 A29 2.07469 -0.00002 0.00000 -0.00030 -0.00030 2.07439 A30 2.00202 -0.00001 0.00000 -0.00037 -0.00037 2.00165 D1 1.13128 -0.00004 0.00000 -0.00113 -0.00113 1.13015 D2 -0.59956 -0.00005 0.00000 -0.00143 -0.00143 -0.60100 D3 3.07159 0.00002 0.00000 0.00035 0.00035 3.07194 D4 -1.63963 0.00002 0.00000 0.00163 0.00163 -1.63800 D5 2.91272 0.00001 0.00000 0.00132 0.00132 2.91404 D6 0.30069 0.00008 0.00000 0.00310 0.00310 0.30379 D7 -1.13115 0.00004 0.00000 0.00100 0.00100 -1.13015 D8 0.59876 0.00004 0.00000 0.00223 0.00223 0.60100 D9 -3.07249 0.00002 0.00000 0.00055 0.00055 -3.07194 D10 1.63974 -0.00002 0.00000 -0.00173 -0.00173 1.63800 D11 -2.91354 -0.00002 0.00000 -0.00050 -0.00050 -2.91404 D12 -0.30161 -0.00004 0.00000 -0.00218 -0.00218 -0.30379 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.17029 0.00001 0.00000 0.00041 0.00041 2.17070 D15 -2.09690 0.00001 0.00000 0.00021 0.00021 -2.09669 D16 2.09690 -0.00001 0.00000 -0.00021 -0.00021 2.09669 D17 -2.01600 0.00000 0.00000 0.00020 0.00020 -2.01580 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.17029 -0.00001 0.00000 -0.00041 -0.00041 -2.17070 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.01600 0.00000 0.00000 -0.00020 -0.00020 2.01580 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17099 0.00001 0.00000 0.00029 0.00029 -2.17070 D24 2.09639 0.00001 0.00000 0.00030 0.00030 2.09669 D25 -2.09639 -0.00001 0.00000 -0.00030 -0.00030 -2.09669 D26 2.01580 0.00000 0.00000 0.00000 -0.00001 2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.17099 -0.00001 0.00000 -0.00029 -0.00029 2.17070 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01580 0.00000 0.00000 0.00000 0.00001 -2.01580 D31 1.13115 -0.00004 0.00000 -0.00100 -0.00100 1.13015 D32 -1.63974 0.00002 0.00000 0.00173 0.00173 -1.63800 D33 3.07249 -0.00002 0.00000 -0.00055 -0.00055 3.07194 D34 0.30161 0.00004 0.00000 0.00218 0.00218 0.30379 D35 -0.59876 -0.00004 0.00000 -0.00223 -0.00223 -0.60100 D36 2.91354 0.00002 0.00000 0.00050 0.00050 2.91404 D37 -1.13128 0.00004 0.00000 0.00113 0.00113 -1.13015 D38 -3.07159 -0.00002 0.00000 -0.00035 -0.00035 -3.07194 D39 0.59956 0.00005 0.00000 0.00143 0.00143 0.60100 D40 1.63963 -0.00002 0.00000 -0.00163 -0.00163 1.63800 D41 -0.30069 -0.00008 0.00000 -0.00310 -0.00310 -0.30379 D42 -2.91272 -0.00001 0.00000 -0.00132 -0.00132 -2.91404 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 13:43:28 2014.