Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9916. 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 23-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS P reopt PM6 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09384 -0.81402 -1.01974 C 1.10575 -0.84762 -0.99379 C 0.78736 0.4013 -0.72037 C -0.74222 0.4259 -0.74636 H -1.34938 -1.08729 -2.02727 H 1.34489 -1.12105 -2.0068 C 1.80237 1.44108 -0.24566 H 2.16628 2.059 -1.08937 H 1.37291 2.14882 0.49016 C 2.97517 0.65665 0.3857 H 3.51157 1.30201 1.10353 H 3.70555 0.39111 -0.4021 C 2.49988 -0.62709 1.09147 H 3.35001 -1.10672 1.60768 H 1.7675 -0.35698 1.8766 C 1.84868 -1.63617 0.11574 H 2.61456 -2.33558 -0.27192 H 1.11861 -2.26467 0.667 C -1.8696 -1.53651 0.10772 H -2.27077 -2.53013 -0.16092 H -1.16632 -1.70339 0.95016 C -3.01645 -0.60029 0.55927 H -3.78353 -0.55942 -0.23745 H -3.51288 -1.02965 1.44822 C -2.53329 0.82682 0.87857 H -1.88081 0.80001 1.77279 H -3.39891 1.4611 1.14133 C -1.75312 1.47438 -0.28941 H -1.31034 2.43504 0.03093 H -2.4405 1.71015 -1.12571 The following ModRedundant input section has been read: B 1 2 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 Frozen ! ! R2 R(1,4) 1.3175 estimate D2E/DX2 ! ! R3 R(1,5) 1.0748 estimate D2E/DX2 ! ! R4 R(1,19) 1.5476 estimate D2E/DX2 ! ! R5 R(2,3) 1.3175 estimate D2E/DX2 ! ! R6 R(2,6) 1.0762 estimate D2E/DX2 ! ! R7 R(2,16) 1.5507 estimate D2E/DX2 ! ! R8 R(3,4) 1.53 estimate D2E/DX2 ! ! R9 R(3,7) 1.5286 estimate D2E/DX2 ! ! R10 R(4,28) 1.5264 estimate D2E/DX2 ! ! R11 R(7,8) 1.1073 estimate D2E/DX2 ! ! R12 R(7,9) 1.1076 estimate D2E/DX2 ! ! R13 R(7,10) 1.5458 estimate D2E/DX2 ! ! R14 R(10,11) 1.1043 estimate D2E/DX2 ! ! R15 R(10,12) 1.1066 estimate D2E/DX2 ! ! R16 R(10,13) 1.5401 estimate D2E/DX2 ! ! R17 R(13,14) 1.1042 estimate D2E/DX2 ! ! R18 R(13,15) 1.1071 estimate D2E/DX2 ! ! R19 R(13,16) 1.5474 estimate D2E/DX2 ! ! R20 R(16,17) 1.1073 estimate D2E/DX2 ! ! R21 R(16,18) 1.1099 estimate D2E/DX2 ! ! R22 R(19,20) 1.1047 estimate D2E/DX2 ! ! R23 R(19,21) 1.11 estimate D2E/DX2 ! ! R24 R(19,22) 1.5478 estimate D2E/DX2 ! ! R25 R(22,23) 1.1067 estimate D2E/DX2 ! ! R26 R(22,24) 1.105 estimate D2E/DX2 ! ! R27 R(22,25) 1.5401 estimate D2E/DX2 ! ! R28 R(25,26) 1.1073 estimate D2E/DX2 ! ! R29 R(25,27) 1.1048 estimate D2E/DX2 ! ! R30 R(25,28) 1.5467 estimate D2E/DX2 ! ! R31 R(28,29) 1.1052 estimate D2E/DX2 ! ! R32 R(28,30) 1.1079 estimate D2E/DX2 ! ! A1 A(4,1,5) 119.8198 estimate D2E/DX2 ! ! A2 A(4,1,19) 114.9599 estimate D2E/DX2 ! ! A3 A(5,1,19) 116.4283 estimate D2E/DX2 ! ! A4 A(3,2,6) 119.3329 estimate D2E/DX2 ! ! A5 A(3,2,16) 116.6988 estimate D2E/DX2 ! ! A6 A(6,2,16) 115.9656 estimate D2E/DX2 ! ! A7 A(2,3,4) 104.6727 estimate D2E/DX2 ! ! A8 A(2,3,7) 123.2821 estimate D2E/DX2 ! ! A9 A(4,3,7) 131.1593 estimate D2E/DX2 ! ! A10 A(1,4,3) 104.7862 estimate D2E/DX2 ! ! A11 A(1,4,28) 122.1272 estimate D2E/DX2 ! ! A12 A(3,4,28) 131.9157 estimate D2E/DX2 ! ! A13 A(3,7,8) 111.1729 estimate D2E/DX2 ! ! A14 A(3,7,9) 112.5501 estimate D2E/DX2 ! ! A15 A(3,7,10) 106.5856 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.0839 estimate D2E/DX2 ! ! A17 A(8,7,10) 110.1852 estimate D2E/DX2 ! ! A18 A(9,7,10) 110.3101 estimate D2E/DX2 ! ! A19 A(7,10,11) 109.7229 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.3757 estimate D2E/DX2 ! ! A21 A(7,10,13) 112.0871 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.4032 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.8242 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.2629 estimate D2E/DX2 ! ! A25 A(10,13,14) 109.7979 estimate D2E/DX2 ! ! A26 A(10,13,15) 109.0115 estimate D2E/DX2 ! ! A27 A(10,13,16) 112.6111 estimate D2E/DX2 ! ! A28 A(14,13,15) 106.4837 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.6052 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.1401 estimate D2E/DX2 ! ! A31 A(2,16,13) 108.7343 estimate D2E/DX2 ! ! A32 A(2,16,17) 113.7077 estimate D2E/DX2 ! ! A33 A(2,16,18) 109.1584 estimate D2E/DX2 ! ! A34 A(13,16,17) 109.974 estimate D2E/DX2 ! ! A35 A(13,16,18) 109.4456 estimate D2E/DX2 ! ! A36 A(17,16,18) 105.734 estimate D2E/DX2 ! ! A37 A(1,19,20) 115.1371 estimate D2E/DX2 ! ! A38 A(1,19,21) 107.7887 estimate D2E/DX2 ! ! A39 A(1,19,22) 107.5525 estimate D2E/DX2 ! ! A40 A(20,19,21) 106.2253 estimate D2E/DX2 ! ! A41 A(20,19,22) 110.2375 estimate D2E/DX2 ! ! A42 A(21,19,22) 109.814 estimate D2E/DX2 ! ! A43 A(19,22,23) 109.0184 estimate D2E/DX2 ! ! A44 A(19,22,24) 109.4235 estimate D2E/DX2 ! ! A45 A(19,22,25) 112.8621 estimate D2E/DX2 ! ! A46 A(23,22,24) 106.3859 estimate D2E/DX2 ! ! A47 A(23,22,25) 109.4186 estimate D2E/DX2 ! ! A48 A(24,22,25) 109.524 estimate D2E/DX2 ! ! A49 A(22,25,26) 109.2597 estimate D2E/DX2 ! ! A50 A(22,25,27) 109.6016 estimate D2E/DX2 ! ! A51 A(22,25,28) 112.9318 estimate D2E/DX2 ! ! A52 A(26,25,27) 106.47 estimate D2E/DX2 ! ! A53 A(26,25,28) 108.8299 estimate D2E/DX2 ! ! A54 A(27,25,28) 109.5384 estimate D2E/DX2 ! ! A55 A(4,28,25) 105.815 estimate D2E/DX2 ! ! A56 A(4,28,29) 114.7382 estimate D2E/DX2 ! ! A57 A(4,28,30) 109.3353 estimate D2E/DX2 ! ! A58 A(25,28,29) 110.3112 estimate D2E/DX2 ! ! A59 A(25,28,30) 110.2536 estimate D2E/DX2 ! ! A60 A(29,28,30) 106.4015 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -98.4057 estimate D2E/DX2 ! ! D2 D(5,1,4,28) 92.6025 estimate D2E/DX2 ! ! D3 D(19,1,4,3) 115.2241 estimate D2E/DX2 ! ! D4 D(19,1,4,28) -53.7677 estimate D2E/DX2 ! ! D5 D(4,1,19,20) 172.9911 estimate D2E/DX2 ! ! D6 D(4,1,19,21) -68.6695 estimate D2E/DX2 ! ! D7 D(4,1,19,22) 49.6806 estimate D2E/DX2 ! ! D8 D(5,1,19,20) 25.4416 estimate D2E/DX2 ! ! D9 D(5,1,19,21) 143.781 estimate D2E/DX2 ! ! D10 D(5,1,19,22) -97.869 estimate D2E/DX2 ! ! D11 D(6,2,3,4) 95.8644 estimate D2E/DX2 ! ! D12 D(6,2,3,7) -93.836 estimate D2E/DX2 ! ! D13 D(16,2,3,4) -116.4886 estimate D2E/DX2 ! ! D14 D(16,2,3,7) 53.811 estimate D2E/DX2 ! ! D15 D(3,2,16,13) -20.6626 estimate D2E/DX2 ! ! D16 D(3,2,16,17) -143.5426 estimate D2E/DX2 ! ! D17 D(3,2,16,18) 98.6764 estimate D2E/DX2 ! ! D18 D(6,2,16,13) 128.0787 estimate D2E/DX2 ! ! D19 D(6,2,16,17) 5.1987 estimate D2E/DX2 ! ! D20 D(6,2,16,18) -112.5823 estimate D2E/DX2 ! ! D21 D(2,3,4,1) 0.5185 estimate D2E/DX2 ! ! D22 D(2,3,4,28) 167.9673 estimate D2E/DX2 ! ! D23 D(7,3,4,1) -168.6982 estimate D2E/DX2 ! ! D24 D(7,3,4,28) -1.2495 estimate D2E/DX2 ! ! D25 D(2,3,7,8) 96.8693 estimate D2E/DX2 ! ! D26 D(2,3,7,9) -144.28 estimate D2E/DX2 ! ! D27 D(2,3,7,10) -23.2274 estimate D2E/DX2 ! ! D28 D(4,3,7,8) -95.6345 estimate D2E/DX2 ! ! D29 D(4,3,7,9) 23.2163 estimate D2E/DX2 ! ! D30 D(4,3,7,10) 144.2689 estimate D2E/DX2 ! ! D31 D(1,4,28,25) 50.6273 estimate D2E/DX2 ! ! D32 D(1,4,28,29) 172.4802 estimate D2E/DX2 ! ! D33 D(1,4,28,30) -68.1033 estimate D2E/DX2 ! ! D34 D(3,4,28,25) -115.007 estimate D2E/DX2 ! ! D35 D(3,4,28,29) 6.8459 estimate D2E/DX2 ! ! D36 D(3,4,28,30) 126.2624 estimate D2E/DX2 ! ! D37 D(3,7,10,11) -156.2186 estimate D2E/DX2 ! ! D38 D(3,7,10,12) 87.4167 estimate D2E/DX2 ! ! D39 D(3,7,10,13) -33.9234 estimate D2E/DX2 ! ! D40 D(8,7,10,11) 83.0497 estimate D2E/DX2 ! ! D41 D(8,7,10,12) -33.315 estimate D2E/DX2 ! ! D42 D(8,7,10,13) -154.6551 estimate D2E/DX2 ! ! D43 D(9,7,10,11) -33.7458 estimate D2E/DX2 ! ! D44 D(9,7,10,12) -150.1105 estimate D2E/DX2 ! ! D45 D(9,7,10,13) 88.5494 estimate D2E/DX2 ! ! D46 D(7,10,13,14) -174.7343 estimate D2E/DX2 ! ! D47 D(7,10,13,15) -58.4389 estimate D2E/DX2 ! ! D48 D(7,10,13,16) 62.8379 estimate D2E/DX2 ! ! D49 D(11,10,13,14) -52.4967 estimate D2E/DX2 ! ! D50 D(11,10,13,15) 63.7986 estimate D2E/DX2 ! ! D51 D(11,10,13,16) -174.9246 estimate D2E/DX2 ! ! D52 D(12,10,13,14) 63.8608 estimate D2E/DX2 ! ! D53 D(12,10,13,15) -179.8439 estimate D2E/DX2 ! ! D54 D(12,10,13,16) -58.5671 estimate D2E/DX2 ! ! D55 D(10,13,16,2) -33.695 estimate D2E/DX2 ! ! D56 D(10,13,16,17) 91.4049 estimate D2E/DX2 ! ! D57 D(10,13,16,18) -152.8544 estimate D2E/DX2 ! ! D58 D(14,13,16,2) -156.2313 estimate D2E/DX2 ! ! D59 D(14,13,16,17) -31.1313 estimate D2E/DX2 ! ! D60 D(14,13,16,18) 84.6094 estimate D2E/DX2 ! ! D61 D(15,13,16,2) 87.5085 estimate D2E/DX2 ! ! D62 D(15,13,16,17) -147.3916 estimate D2E/DX2 ! ! D63 D(15,13,16,18) -31.6509 estimate D2E/DX2 ! ! D64 D(1,19,22,23) 71.0619 estimate D2E/DX2 ! ! D65 D(1,19,22,24) -172.9654 estimate D2E/DX2 ! ! D66 D(1,19,22,25) -50.7396 estimate D2E/DX2 ! ! D67 D(20,19,22,23) -55.1985 estimate D2E/DX2 ! ! D68 D(20,19,22,24) 60.7742 estimate D2E/DX2 ! ! D69 D(20,19,22,25) -176.9999 estimate D2E/DX2 ! ! D70 D(21,19,22,23) -171.9019 estimate D2E/DX2 ! ! D71 D(21,19,22,24) -55.9292 estimate D2E/DX2 ! ! D72 D(21,19,22,25) 66.2967 estimate D2E/DX2 ! ! D73 D(19,22,25,26) -66.7191 estimate D2E/DX2 ! ! D74 D(19,22,25,27) 176.9711 estimate D2E/DX2 ! ! D75 D(19,22,25,28) 54.5499 estimate D2E/DX2 ! ! D76 D(23,22,25,26) 171.7055 estimate D2E/DX2 ! ! D77 D(23,22,25,27) 55.3957 estimate D2E/DX2 ! ! D78 D(23,22,25,28) -67.0255 estimate D2E/DX2 ! ! D79 D(24,22,25,26) 55.4504 estimate D2E/DX2 ! ! D80 D(24,22,25,27) -60.8595 estimate D2E/DX2 ! ! D81 D(24,22,25,28) 176.7193 estimate D2E/DX2 ! ! D82 D(22,25,28,4) -47.6481 estimate D2E/DX2 ! ! D83 D(22,25,28,29) -172.3018 estimate D2E/DX2 ! ! D84 D(22,25,28,30) 70.4718 estimate D2E/DX2 ! ! D85 D(26,25,28,4) 73.8641 estimate D2E/DX2 ! ! D86 D(26,25,28,29) -50.7896 estimate D2E/DX2 ! ! D87 D(26,25,28,30) -168.016 estimate D2E/DX2 ! ! D88 D(27,25,28,4) -170.1047 estimate D2E/DX2 ! ! D89 D(27,25,28,29) 65.2417 estimate D2E/DX2 ! ! D90 D(27,25,28,30) -51.9847 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093845 -0.814021 -1.019739 2 6 0 1.105746 -0.847621 -0.993787 3 6 0 0.787362 0.401302 -0.720368 4 6 0 -0.742219 0.425899 -0.746357 5 1 0 -1.349385 -1.087292 -2.027274 6 1 0 1.344895 -1.121052 -2.006799 7 6 0 1.802367 1.441076 -0.245662 8 1 0 2.166277 2.058997 -1.089372 9 1 0 1.372910 2.148817 0.490162 10 6 0 2.975168 0.656651 0.385699 11 1 0 3.511569 1.302011 1.103529 12 1 0 3.705548 0.391110 -0.402101 13 6 0 2.499880 -0.627087 1.091473 14 1 0 3.350008 -1.106723 1.607684 15 1 0 1.767503 -0.356977 1.876604 16 6 0 1.848676 -1.636166 0.115745 17 1 0 2.614561 -2.335579 -0.271920 18 1 0 1.118613 -2.264674 0.667003 19 6 0 -1.869601 -1.536513 0.107715 20 1 0 -2.270773 -2.530126 -0.160923 21 1 0 -1.166321 -1.703393 0.950159 22 6 0 -3.016451 -0.600292 0.559273 23 1 0 -3.783532 -0.559425 -0.237455 24 1 0 -3.512878 -1.029655 1.448222 25 6 0 -2.533285 0.826822 0.878573 26 1 0 -1.880809 0.800014 1.772788 27 1 0 -3.398907 1.461103 1.141333 28 6 0 -1.753123 1.474379 -0.289414 29 1 0 -1.310337 2.435040 0.030925 30 1 0 -2.440495 1.710153 -1.125706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.259551 1.317548 0.000000 4 C 1.317490 2.257886 1.530000 0.000000 5 H 1.074758 2.674548 2.913692 2.073438 0.000000 6 H 2.648774 1.076174 2.069615 2.887527 2.694569 7 C 3.751360 2.506612 1.528630 2.784995 4.415917 8 H 4.345972 3.095527 2.187584 3.353210 4.810267 9 H 4.140421 3.354418 2.205007 2.995196 4.921460 10 C 4.549175 2.767770 2.464768 3.892784 5.250289 11 H 5.495061 3.848069 3.399879 4.720632 6.256162 12 H 4.986781 2.939986 2.935508 4.461206 5.511733 13 C 4.172172 2.518045 2.696863 3.872674 4.975461 14 H 5.170769 3.445504 3.776390 4.963543 5.941178 15 H 4.096951 2.986268 2.877486 3.713694 5.048625 16 C 3.259398 1.550745 2.444739 3.421706 3.888623 17 H 4.077578 2.238668 3.321187 4.372508 4.511358 18 H 3.137589 2.183215 3.023566 3.563631 3.838798 19 C 1.547561 3.246624 3.391209 2.418985 2.242901 20 H 2.251165 3.863336 4.272989 3.378948 2.532587 21 H 2.162576 3.110234 3.322240 2.755342 3.046014 22 C 2.497074 4.411992 4.136383 2.816002 3.115527 23 H 2.812687 4.955818 4.695666 3.237194 3.067111 24 H 3.462522 5.227641 5.024190 3.822481 4.094277 25 C 2.892740 4.421768 3.710037 2.451337 3.675514 26 H 3.320035 4.391827 3.673409 2.789703 4.276074 27 H 3.893551 5.493709 4.702548 3.419505 4.553563 28 C 2.490943 3.749794 2.791287 1.526445 3.121750 29 H 3.421573 4.202779 3.016766 2.227908 4.079771 30 H 2.862892 4.374407 3.506630 2.162719 3.135131 6 7 8 9 10 6 H 0.000000 7 C 3.142512 0.000000 8 H 3.410139 1.107296 0.000000 9 H 4.114321 1.107595 1.769866 0.000000 10 C 3.397361 1.545769 2.190140 2.191963 0.000000 11 H 4.498872 2.181978 2.681726 2.380580 1.104308 12 H 3.230228 2.179220 2.371401 3.053992 1.106615 13 C 3.343244 2.559639 3.475978 3.055696 1.540129 14 H 4.133421 3.510180 4.324016 3.969422 2.177898 15 H 3.980355 2.781766 3.846162 2.890835 2.169953 16 C 2.241502 3.098738 3.899668 3.833098 2.568826 17 H 2.469197 3.863091 4.492381 4.715111 3.084792 18 H 2.916897 3.877249 4.782947 4.424347 3.472761 19 C 3.869982 4.740702 5.536156 4.923596 5.325320 20 H 4.297185 5.689296 6.450541 5.965974 6.162324 21 H 3.922872 4.486734 5.424156 4.636681 4.800037 22 C 5.086969 5.294914 6.053967 5.179659 6.124503 23 H 5.454059 5.933324 6.556075 5.869659 6.895447 24 H 5.961835 6.101277 6.944923 5.906902 6.787291 25 C 5.211512 4.520961 5.241846 4.142088 5.533077 26 H 5.327376 4.248634 5.114284 3.748478 5.052236 27 H 6.251553 5.383067 6.025346 4.864896 6.468923 28 C 4.391285 3.555915 4.042698 3.291609 4.845740 29 H 4.883479 3.279237 3.671964 2.737268 4.653395 30 H 4.808453 4.341516 4.620104 4.164794 5.720456 11 12 13 14 15 11 H 0.000000 12 H 1.770393 0.000000 13 C 2.178320 2.172815 0.000000 14 H 2.466227 2.531630 1.104193 0.000000 15 H 2.528172 3.083529 1.107143 1.771654 0.000000 16 C 3.517643 2.797496 1.547369 2.181786 2.177966 17 H 3.991058 2.939733 2.188821 2.363024 3.041139 18 H 4.317179 3.858550 2.183979 2.684186 2.350213 19 C 6.164889 5.920974 4.570252 5.447839 4.212932 20 H 7.051212 6.656440 5.286699 6.061949 5.018143 21 H 5.562250 5.472719 3.823537 4.602780 3.358342 22 C 6.821291 6.862390 5.542009 6.472051 4.967975 23 H 7.647332 7.550957 6.422764 7.388604 5.943418 24 H 7.409341 7.586036 6.036770 6.865171 5.340265 25 C 6.067674 6.383809 5.243275 6.235651 4.571020 26 H 5.456890 6.008721 4.657386 5.569951 3.828784 27 H 6.912411 7.348494 6.257693 7.235957 5.526105 28 C 5.448576 5.566261 4.940754 6.025199 4.521096 29 H 5.068038 5.433624 5.001914 6.062101 4.546976 30 H 6.368919 6.327506 5.897956 6.995437 5.567238 16 17 18 19 20 16 C 0.000000 17 H 1.107268 0.000000 18 H 1.109910 1.767615 0.000000 19 C 3.719621 4.570595 3.126091 0.000000 20 H 4.224402 4.890466 3.499123 1.104705 0.000000 21 H 3.129053 4.023457 2.369839 1.110029 1.771385 22 C 4.993918 5.950664 4.458759 1.547798 2.190657 23 H 5.745075 6.640144 5.268486 2.176459 2.485550 24 H 5.557843 6.496910 4.856572 2.180418 2.526576 25 C 5.084270 6.150182 4.789413 2.572946 3.523998 26 H 4.752876 5.849883 4.428500 2.869138 3.870548 27 H 6.179162 7.250785 5.874895 3.520347 4.347237 28 C 4.776254 5.795926 4.810626 3.039202 4.039868 29 H 5.153764 6.185091 5.328387 4.011472 5.060841 30 H 5.579968 6.530735 5.628526 3.519671 4.351963 21 22 23 24 25 21 H 0.000000 22 C 2.189202 0.000000 23 H 3.093361 1.106733 0.000000 24 H 2.491650 1.104999 1.770841 0.000000 25 C 2.876752 1.540148 2.174929 2.174996 0.000000 26 H 2.730249 2.173283 3.083749 2.473192 1.107278 27 H 3.877502 2.175871 2.476192 2.512179 1.104833 28 C 3.461085 2.573038 2.874303 3.519418 1.546666 29 H 4.241740 3.521820 3.893012 4.343274 2.190998 30 H 4.193451 2.917025 2.782754 3.909176 2.192263 26 27 28 29 30 26 H 0.000000 27 H 1.772116 0.000000 28 C 2.173419 2.180784 0.000000 29 H 2.456183 2.558063 1.105236 0.000000 30 H 3.089153 2.473873 1.107905 1.772149 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092377 -0.726226 -1.012439 2 6 0 1.107289 -0.756399 -0.988836 3 6 0 0.787011 0.488026 -0.697697 4 6 0 -0.742632 0.510351 -0.722033 5 1 0 -1.348334 -0.985813 -2.023480 6 1 0 1.346016 -1.015217 -2.005779 7 6 0 1.800653 1.522802 -0.209354 8 1 0 2.162766 2.153093 -1.044646 9 1 0 1.370633 2.219438 0.536667 10 6 0 2.975347 0.731641 0.409967 11 1 0 3.511274 1.367817 1.136299 12 1 0 3.705488 0.478406 -0.382095 13 6 0 2.502874 -0.562663 1.098114 14 1 0 3.354274 -1.048010 1.606837 15 1 0 1.770726 -0.304826 1.887573 16 6 0 1.852540 -1.559111 0.108918 17 1 0 2.619279 -2.251712 -0.289150 18 1 0 1.124037 -2.196526 0.651950 19 6 0 -1.865908 -1.465756 0.105458 20 1 0 -2.265616 -2.456203 -0.176715 21 1 0 -1.161604 -1.643196 0.944883 22 6 0 -3.013960 -0.537921 0.571051 23 1 0 -3.781808 -0.487231 -0.224372 24 1 0 -3.508871 -0.980534 1.454329 25 6 0 -2.532954 0.885416 0.909877 26 1 0 -1.879648 0.847222 1.803072 27 1 0 -3.399428 1.514467 1.182226 28 6 0 -1.754926 1.550593 -0.249600 29 1 0 -1.313502 2.507439 0.083772 30 1 0 -2.443434 1.796861 -1.081924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7067015 0.6483603 0.5701875 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.064293822766 -1.372368376829 -1.913231521105 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.092473371674 -1.429386248023 -1.868629665629 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.487235371634 0.922235974685 -1.318455376759 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.403372015452 0.964423217078 -1.364444325193 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.547981962606 -1.862916505257 -3.823823426639 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.543601668445 -1.918482403680 -3.790372941428 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 3.402741458996 2.877679573991 -0.395622450339 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 4.087034637090 4.068756763797 -1.974094112763 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 2.590120939303 4.194130834585 1.014154348609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 5.622591532831 1.382600954973 0.774725029131 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 6.635346428805 2.584799136435 2.147293597322 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 7.002358255590 0.904056867484 -0.722054980815 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 4.729747038028 -1.063278325295 2.075134609744 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 6.338658968413 -1.980451689488 3.036481610276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 3.346187351141 -0.576036865770 3.566995475820 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 3.500793568054 -2.946292176782 0.205824782778 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 4.949720303513 -4.255118137538 -0.546414083703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 2.124121870992 -4.150832742840 1.232007364863 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 -3.526054239270 -2.769878312320 0.199286423927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -4.281393652081 -4.641550598865 -0.333942695485 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -2.195113560067 -3.105190623049 1.785570964264 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 49 - 52 -5.695558219689 -1.016523371337 1.079130231500 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 53 - 53 -7.146582159074 -0.920733770988 -0.424001291362 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 -6.630805895578 -1.852940259566 2.748282634538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C25 Shell 25 SP 6 bf 55 - 58 -4.786589337607 1.673192943803 1.719417981516 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H26 Shell 26 S 6 bf 59 - 59 -3.552020774100 1.601017927198 3.407311795323 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 60 - 60 -6.423988109393 2.861927494206 2.234082436913 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C28 Shell 28 SP 6 bf 61 - 64 -3.316328969616 2.930196694206 -0.471676097465 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H29 Shell 29 S 6 bf 65 - 65 -2.482158423342 4.738373326344 0.158305665663 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -4.617420307956 3.395575958101 -2.044540094039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.6009378399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.156663182680 A.U. after 24 cycles NFock= 23 Conv=0.30D-08 -V/T= 1.0036 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09726 -1.06137 -0.98898 -0.94501 -0.92724 Alpha occ. eigenvalues -- -0.89132 -0.80520 -0.76572 -0.75420 -0.72871 Alpha occ. eigenvalues -- -0.67422 -0.60915 -0.60224 -0.58868 -0.55313 Alpha occ. eigenvalues -- -0.54330 -0.52740 -0.51746 -0.51186 -0.49280 Alpha occ. eigenvalues -- -0.48295 -0.46684 -0.46395 -0.45715 -0.44289 Alpha occ. eigenvalues -- -0.43357 -0.42671 -0.42372 -0.41448 -0.40635 Alpha occ. eigenvalues -- -0.40318 -0.30387 -0.26900 Alpha virt. eigenvalues -- 0.00583 0.03758 0.14860 0.15505 0.15670 Alpha virt. eigenvalues -- 0.15771 0.15950 0.16050 0.17102 0.17341 Alpha virt. eigenvalues -- 0.17590 0.18103 0.19857 0.20976 0.21224 Alpha virt. eigenvalues -- 0.21261 0.21744 0.22099 0.22384 0.22596 Alpha virt. eigenvalues -- 0.22791 0.23210 0.23680 0.23757 0.23848 Alpha virt. eigenvalues -- 0.24024 0.24089 0.24212 0.24376 0.24411 Alpha virt. eigenvalues -- 0.24521 0.24831 0.25574 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09726 -1.06137 -0.98898 -0.94501 -0.92724 1 1 C 1S 0.33299 -0.19955 -0.24855 -0.09805 0.15705 2 1PX 0.03234 0.06533 -0.10509 0.05323 -0.06197 3 1PY 0.09484 -0.04035 -0.09154 0.11241 -0.07272 4 1PZ 0.05984 -0.05755 0.02506 -0.04292 0.04439 5 2 C 1S 0.33225 0.20381 -0.24621 -0.09941 -0.14646 6 1PX -0.03257 0.06339 0.10187 -0.04795 -0.05227 7 1PY 0.09490 0.03903 -0.09116 0.12035 0.07433 8 1PZ 0.05716 0.05884 0.03047 -0.04737 -0.04678 9 3 C 1S 0.35754 0.17519 -0.24540 0.19360 0.05471 10 1PX -0.02073 0.12325 0.11949 0.00048 0.05475 11 1PY -0.10134 -0.03015 0.13449 0.12084 0.09798 12 1PZ 0.00138 0.02080 0.07035 0.01983 0.02140 13 4 C 1S 0.35948 -0.17251 -0.25180 0.18911 -0.06235 14 1PX 0.01639 0.12353 -0.11217 0.00602 0.04870 15 1PY -0.10188 0.02473 0.13833 0.11719 -0.10771 16 1PZ 0.00488 -0.02118 0.06765 0.02390 -0.03034 17 5 H 1S 0.11668 -0.07073 -0.10224 -0.04662 0.06960 18 6 H 1S 0.11746 0.07129 -0.10489 -0.04503 -0.06182 19 7 C 1S 0.18928 0.24185 0.15171 0.33837 0.31649 20 1PX -0.01229 0.03219 0.08815 -0.00974 0.04652 21 1PY -0.07351 -0.07357 -0.00029 -0.00085 0.00556 22 1PZ -0.00070 0.01512 0.05462 -0.00677 0.01289 23 8 H 1S 0.06788 0.09065 0.06210 0.15501 0.14848 24 9 H 1S 0.07089 0.08646 0.07042 0.15598 0.13784 25 10 C 1S 0.18630 0.29621 0.31189 0.13809 0.21643 26 1PX -0.05266 -0.06024 -0.01699 -0.04165 -0.02999 27 1PY -0.02811 -0.03568 -0.02255 0.10930 0.10621 28 1PZ -0.01049 -0.00620 0.02468 -0.05204 -0.04219 29 11 H 1S 0.06453 0.11159 0.14078 0.06780 0.10868 30 12 H 1S 0.07823 0.12467 0.12968 0.05352 0.08911 31 13 C 1S 0.19790 0.29188 0.27582 -0.19545 -0.14500 32 1PX -0.02547 -0.01326 0.03086 0.03316 0.04600 33 1PY 0.01351 0.02777 0.04683 0.11122 0.12829 34 1PZ -0.05419 -0.06401 -0.01650 0.01829 0.01859 35 14 H 1S 0.06888 0.11083 0.12481 -0.09721 -0.07290 36 15 H 1S 0.08527 0.11991 0.11463 -0.07815 -0.05751 37 16 C 1S 0.21527 0.24492 0.07446 -0.33745 -0.33215 38 1PX -0.02127 0.01531 0.07088 -0.00643 -0.00396 39 1PY 0.07185 0.07547 0.01370 0.00458 0.00160 40 1PZ -0.01353 0.00839 0.07566 -0.02359 -0.00865 41 17 H 1S 0.07517 0.09464 0.04037 -0.15320 -0.15205 42 18 H 1S 0.08744 0.08587 0.02504 -0.16253 -0.14747 43 19 C 1S 0.22131 -0.24581 0.07392 -0.31846 0.33900 44 1PX 0.01704 0.02645 -0.08819 0.02380 -0.02310 45 1PY 0.07141 -0.07380 0.01374 0.00487 -0.00185 46 1PZ -0.02222 0.00488 0.06340 -0.00531 -0.01076 47 20 H 1S 0.07365 -0.08775 0.03514 -0.15163 0.16206 48 21 H 1S 0.09935 -0.09429 0.02869 -0.14236 0.13540 49 22 C 1S 0.19465 -0.29213 0.28561 -0.19051 0.15661 50 1PX 0.05613 -0.05935 0.00752 -0.02976 0.03477 51 1PY 0.01621 -0.03120 0.05276 0.10457 -0.13428 52 1PZ -0.01962 0.01584 0.02362 0.01993 -0.03410 53 23 H 1S 0.07990 -0.12194 0.12027 -0.07972 0.06703 54 24 H 1S 0.06879 -0.11074 0.12854 -0.09366 0.07724 55 25 C 1S 0.18740 -0.28850 0.31509 0.13695 -0.22616 56 1PX 0.02432 -0.01586 -0.02158 0.05348 -0.04214 57 1PY -0.03270 0.04275 -0.03093 0.10375 -0.10856 58 1PZ -0.04381 0.05314 -0.01544 -0.04382 0.03960 59 26 H 1S 0.07932 -0.11729 0.13093 0.05759 -0.09523 60 27 H 1S 0.06498 -0.10991 0.14246 0.06608 -0.11325 61 28 C 1S 0.19381 -0.24255 0.14538 0.32388 -0.33196 62 1PX 0.01668 0.02292 -0.07737 0.02200 0.02697 63 1PY -0.07365 0.07001 0.00628 0.00081 -0.01038 64 1PZ 0.00691 -0.02743 0.07248 0.00953 -0.03810 65 29 H 1S 0.06703 -0.08114 0.06443 0.15721 -0.15395 66 30 H 1S 0.07672 -0.10158 0.06309 0.13571 -0.14476 6 7 8 9 10 O O O O O Eigenvalues -- -0.89132 -0.80520 -0.76572 -0.75420 -0.72871 1 1 C 1S -0.30865 -0.04311 0.12094 0.29710 -0.06588 2 1PX 0.04708 -0.10155 -0.03718 -0.00334 0.01611 3 1PY -0.08694 -0.11225 -0.12922 0.08342 0.16633 4 1PZ -0.00540 0.07475 -0.02464 -0.09603 -0.06339 5 2 C 1S 0.32733 -0.04011 0.28033 -0.14783 0.04412 6 1PX 0.04645 0.10215 0.06301 0.01100 0.05972 7 1PY 0.08443 -0.12616 -0.11421 -0.16768 -0.11330 8 1PZ -0.00429 0.07301 -0.09127 0.04462 -0.01921 9 3 C 1S 0.25546 -0.05155 -0.21959 -0.18100 -0.11745 10 1PX 0.13866 0.10371 0.10801 -0.00752 -0.05841 11 1PY -0.07903 0.15145 -0.19093 0.11579 -0.00890 12 1PZ -0.02860 0.07189 -0.07346 0.04294 -0.02939 13 4 C 1S -0.25249 -0.05498 -0.20804 0.03961 0.17064 14 1PX 0.15135 -0.09977 -0.12479 -0.06992 -0.10201 15 1PY 0.06382 0.14247 -0.06752 -0.21531 0.07430 16 1PZ 0.02382 0.06568 -0.01759 -0.07476 -0.04277 17 5 H 1S -0.13523 -0.02624 0.09645 0.17954 -0.02380 18 6 H 1S 0.14820 -0.02306 0.20752 -0.06565 0.05734 19 7 C 1S 0.12926 0.28851 -0.13351 0.22623 -0.04763 20 1PX -0.07516 -0.05177 0.21526 0.04658 0.10874 21 1PY -0.02957 0.08375 -0.03316 0.12983 0.01894 22 1PZ -0.07049 -0.03375 0.04403 0.01205 0.02344 23 8 H 1S 0.06388 0.16199 -0.05036 0.15024 -0.00449 24 9 H 1S 0.03700 0.16027 -0.10458 0.14108 -0.03047 25 10 C 1S -0.20333 -0.19020 0.31066 -0.04459 0.16091 26 1PX -0.05553 -0.09505 0.12939 -0.03999 0.09499 27 1PY 0.06748 0.10395 0.07372 0.12106 0.06541 28 1PZ -0.08934 -0.09978 -0.05540 -0.07248 -0.05092 29 11 H 1S -0.11819 -0.11592 0.18156 -0.01848 0.10429 30 12 H 1S -0.08421 -0.09261 0.20498 -0.02010 0.12528 31 13 C 1S -0.28937 -0.17742 -0.25403 -0.12580 -0.17310 32 1PX -0.06283 -0.09965 0.06862 -0.05325 0.03436 33 1PY -0.03605 -0.12925 0.12859 -0.10081 0.01392 34 1PZ -0.04494 -0.06322 -0.11497 -0.05038 -0.10392 35 14 H 1S -0.16080 -0.10857 -0.14930 -0.06883 -0.09562 36 15 H 1S -0.12930 -0.08258 -0.17331 -0.06939 -0.13557 37 16 C 1S 0.04187 0.29079 -0.01044 0.24112 0.13567 38 1PX -0.08113 -0.02862 -0.07072 0.00452 -0.00322 39 1PY 0.01067 -0.09710 -0.00405 -0.13524 -0.07700 40 1PZ -0.12585 -0.02617 -0.20932 0.01078 -0.10276 41 17 H 1S 0.00946 0.15996 0.01328 0.15921 0.11299 42 18 H 1S 0.00848 0.17089 -0.03376 0.15261 0.05274 43 19 C 1S -0.04704 0.27338 0.08973 -0.23563 -0.20504 44 1PX -0.10246 0.03575 0.09335 0.07598 -0.18264 45 1PY -0.01113 -0.08205 -0.04163 0.11755 0.10339 46 1PZ 0.09956 -0.00433 -0.07189 -0.10998 0.03065 47 20 H 1S -0.01026 0.15980 0.05410 -0.16897 -0.11572 48 21 H 1S -0.01204 0.14470 0.04519 -0.13343 -0.15967 49 22 C 1S 0.28464 -0.15975 -0.19535 -0.01851 0.32642 50 1PX -0.05089 0.08681 0.06997 -0.03104 -0.17039 51 1PY 0.04511 -0.12533 0.03881 0.17804 -0.08258 52 1PZ 0.06502 -0.07063 -0.01949 0.04135 -0.04898 53 23 H 1S 0.12236 -0.07947 -0.10606 -0.00889 0.23838 54 24 H 1S 0.16034 -0.09817 -0.12552 -0.02312 0.19169 55 25 C 1S 0.21680 -0.17854 0.11762 0.20619 -0.30701 56 1PX -0.08477 0.10148 0.03334 -0.07396 -0.04985 57 1PY -0.07173 0.08741 0.11279 -0.04455 -0.15292 58 1PZ 0.06333 -0.08691 0.00097 0.09533 -0.15256 59 26 H 1S 0.10009 -0.08617 0.06144 0.11088 -0.22913 60 27 H 1S 0.12133 -0.11042 0.07588 0.12672 -0.19240 61 28 C 1S -0.15089 0.25725 0.07574 -0.26215 0.11459 62 1PX -0.06885 0.03600 -0.10984 -0.05001 0.08473 63 1PY 0.03373 0.06843 0.04538 -0.11801 -0.02311 64 1PZ 0.08446 -0.04824 0.06387 0.06176 -0.20246 65 29 H 1S -0.05284 0.15294 0.03953 -0.17764 0.02404 66 30 H 1S -0.07402 0.13127 0.05152 -0.14297 0.10995 11 12 13 14 15 O O O O O Eigenvalues -- -0.67422 -0.60915 -0.60224 -0.58868 -0.55313 1 1 C 1S 0.22040 -0.10065 0.01751 -0.02518 0.08521 2 1PX -0.11581 0.08645 0.10304 -0.09468 -0.06332 3 1PY -0.14070 0.11751 -0.09214 0.04992 -0.03539 4 1PZ -0.23439 0.10836 -0.22491 0.02390 -0.25810 5 2 C 1S 0.13929 0.22985 -0.04939 -0.02432 0.00184 6 1PX 0.04475 0.03914 -0.12132 0.13390 0.12113 7 1PY 0.01346 -0.21968 -0.01518 0.06395 -0.12113 8 1PZ -0.14156 -0.28981 -0.19132 -0.22002 0.01510 9 3 C 1S -0.07645 -0.23448 0.07104 0.05127 -0.04679 10 1PX 0.23014 -0.08502 -0.22315 0.12506 0.03962 11 1PY -0.02656 -0.03323 0.08235 0.13654 0.11358 12 1PZ -0.06819 -0.08286 -0.14048 -0.11716 0.08504 13 4 C 1S -0.24908 0.10254 0.01046 0.04835 0.05706 14 1PX -0.14776 -0.10002 0.26494 -0.10384 -0.05597 15 1PY -0.04353 0.01670 0.05843 0.06046 0.13474 16 1PZ -0.12054 0.03308 -0.13803 -0.00908 -0.00600 17 5 H 1S 0.28412 -0.14721 0.14938 -0.02003 0.23236 18 6 H 1S 0.15735 0.33716 0.08181 0.13524 0.03592 19 7 C 1S 0.11793 0.10017 -0.00867 0.02384 -0.00690 20 1PX -0.03666 0.04845 -0.02718 -0.03211 -0.08057 21 1PY 0.04154 0.30621 0.17831 -0.04027 -0.13690 22 1PZ -0.04314 0.09254 -0.06364 -0.31950 0.10877 23 8 H 1S 0.08210 0.12822 0.09082 0.15202 -0.13354 24 9 H 1S 0.06186 0.20418 0.05318 -0.14207 0.01367 25 10 C 1S -0.17738 -0.08974 0.01469 -0.05764 0.02117 26 1PX -0.14263 -0.02538 0.21431 0.12457 -0.16226 27 1PY -0.05280 0.11697 0.06820 -0.21489 -0.13392 28 1PZ 0.02986 0.17562 0.04639 -0.23260 0.01029 29 11 H 1S -0.13299 0.07185 0.12456 -0.17559 -0.09476 30 12 H 1S -0.14536 -0.14989 0.07082 0.17655 -0.04741 31 13 C 1S 0.17518 0.09738 -0.01411 0.05962 0.01636 32 1PX -0.02879 0.03318 0.18690 0.27985 -0.06743 33 1PY -0.00798 0.02290 -0.12286 -0.17821 0.14176 34 1PZ 0.11509 0.24840 0.10246 -0.12560 -0.15714 35 14 H 1S 0.10293 0.13363 0.15930 0.19082 -0.12405 36 15 H 1S 0.13897 0.15234 -0.05768 -0.18643 -0.01514 37 16 C 1S -0.14249 -0.09974 0.02882 -0.03374 0.01212 38 1PX 0.02314 -0.05130 0.10458 0.35348 0.03973 39 1PY 0.12621 -0.01992 -0.24550 -0.00572 0.14002 40 1PZ 0.00254 -0.10588 0.04309 -0.06754 -0.12150 41 17 H 1S -0.10652 -0.03603 0.15616 0.16862 -0.00598 42 18 H 1S -0.12600 -0.04705 0.07822 -0.19416 -0.11249 43 19 C 1S -0.09572 0.01029 0.02456 0.03307 -0.05426 44 1PX -0.06962 0.02804 -0.05132 -0.02964 -0.09958 45 1PY 0.03137 0.05010 -0.25682 0.07343 -0.05600 46 1PZ -0.19907 0.16152 0.00998 0.00053 0.01321 47 20 H 1S -0.01429 -0.05969 0.17704 -0.02122 0.03115 48 21 H 1S -0.17384 0.08949 0.02547 -0.01672 -0.05671 49 22 C 1S 0.07552 0.00312 -0.01068 -0.02134 0.02214 50 1PX -0.13415 0.11577 -0.17473 0.13739 -0.00542 51 1PY 0.01469 -0.01596 -0.11066 0.03046 -0.17966 52 1PZ -0.11657 0.09464 0.10722 -0.02599 0.26690 53 23 H 1S 0.14961 -0.09897 0.02347 -0.06135 -0.12512 54 24 H 1S 0.01080 0.02146 0.13570 -0.07471 0.21506 55 25 C 1S -0.07382 -0.00467 0.00768 0.03360 -0.03009 56 1PX -0.09566 0.11602 -0.12009 0.09266 0.21488 57 1PY 0.04431 -0.10101 0.15752 -0.08029 -0.05200 58 1PZ -0.12930 0.04256 0.15356 -0.00565 0.30920 59 26 H 1S -0.13760 0.06853 0.03681 0.04884 0.24611 60 27 H 1S 0.00848 -0.09464 0.15352 -0.06558 -0.10135 61 28 C 1S 0.11352 -0.01946 0.01280 -0.03172 0.01214 62 1PX -0.16093 0.11177 0.02030 0.04809 0.32169 63 1PY 0.11781 -0.11756 0.25868 -0.15981 0.07499 64 1PZ -0.07857 0.00449 0.00555 -0.00170 0.05959 65 29 H 1S 0.06290 -0.04224 0.16294 -0.09667 0.15656 66 30 H 1S 0.17070 -0.07720 0.03639 -0.05970 -0.15006 16 17 18 19 20 O O O O O Eigenvalues -- -0.54330 -0.52740 -0.51746 -0.51186 -0.49280 1 1 C 1S 0.02604 0.05558 -0.11796 0.03956 0.06265 2 1PX 0.12317 -0.07999 -0.02568 0.09640 -0.04731 3 1PY 0.13473 -0.16948 0.09964 0.07026 -0.24530 4 1PZ -0.03906 -0.02742 -0.11972 0.23842 0.13589 5 2 C 1S -0.01534 0.00706 0.02766 0.04705 0.05531 6 1PX -0.06980 -0.11649 0.02981 -0.00974 0.04831 7 1PY 0.08708 0.14095 -0.02582 -0.07264 -0.25964 8 1PZ 0.05334 0.02780 -0.02485 0.14551 0.03286 9 3 C 1S -0.11645 0.06776 -0.06942 -0.15361 0.00236 10 1PX 0.08895 0.03488 -0.05068 -0.13686 -0.06410 11 1PY -0.14196 -0.10778 -0.02583 -0.15309 0.21269 12 1PZ -0.10489 -0.04797 -0.07599 0.06859 0.07755 13 4 C 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0.01114 0.08690 0.14273 49 22 C 1S 0.02532 -0.12861 0.04533 -0.02016 0.01704 50 1PX 0.00097 -0.03017 -0.00602 0.04626 0.05706 51 1PY -0.09136 0.12917 -0.06728 0.03669 -0.01905 52 1PZ 0.46068 -0.22054 0.02992 0.04339 0.04658 53 23 H 1S 0.32608 -0.09819 -0.00910 0.06769 0.05082 54 24 H 1S -0.39943 0.28382 -0.07827 0.00776 -0.03561 55 25 C 1S 0.05826 -0.11075 0.05667 -0.07033 -0.03860 56 1PX 0.12612 0.35884 -0.12574 0.08088 -0.03868 57 1PY 0.03746 -0.20958 0.04348 -0.01218 0.02560 58 1PZ -0.04089 0.08866 -0.03426 0.02656 0.00089 59 26 H 1S -0.08571 -0.22106 0.06567 -0.02255 0.04419 60 27 H 1S 0.04100 0.42455 -0.14158 0.10494 -0.01194 61 28 C 1S -0.06308 -0.11815 0.07227 -0.02019 0.03197 62 1PX -0.14549 -0.18392 0.11853 -0.15863 -0.02818 63 1PY 0.01099 -0.06439 0.12934 -0.17132 -0.13098 64 1PZ -0.20148 -0.03635 0.07582 -0.14637 -0.06599 65 29 H 1S 0.16473 0.21848 -0.22417 0.25985 0.10570 66 30 H 1S -0.19678 -0.04829 0.05430 -0.15435 -0.06071 56 57 58 59 60 V V V V V Eigenvalues -- 0.23680 0.23757 0.23848 0.24024 0.24089 1 1 C 1S -0.20684 0.04617 -0.11350 -0.05927 0.18472 2 1PX -0.04375 -0.08324 0.02094 -0.05735 -0.03938 3 1PY -0.21814 -0.20325 -0.06739 -0.10944 0.00849 4 1PZ -0.15524 -0.21744 0.03170 -0.07698 -0.09178 5 2 C 1S 0.13658 0.08685 -0.24421 -0.08163 0.06077 6 1PX -0.05268 0.07683 -0.08357 -0.06371 0.00397 7 1PY 0.12155 -0.14893 0.01321 0.05865 0.04772 8 1PZ 0.03634 -0.20437 0.30703 0.12548 -0.05157 9 3 C 1S -0.11731 0.10112 0.03113 -0.05009 -0.05009 10 1PX 0.00576 0.04243 0.05959 0.04558 0.01046 11 1PY 0.13952 -0.03992 -0.00696 -0.00221 0.02913 12 1PZ 0.01960 0.02445 -0.06129 -0.02745 0.01926 13 4 C 1S 0.23508 0.13265 0.08107 0.11026 -0.03536 14 1PX -0.08893 -0.09145 -0.05933 0.01744 0.05490 15 1PY -0.20629 -0.08210 -0.04500 -0.09935 0.08916 16 1PZ -0.02117 -0.00683 -0.01104 -0.01312 0.02673 17 5 H 1S -0.04049 -0.28381 0.08614 -0.06044 -0.21645 18 6 H 1S -0.02532 -0.28142 0.43683 0.18849 -0.06341 19 7 C 1S 0.17485 -0.04571 -0.25606 0.14499 -0.10781 20 1PX -0.00318 0.02055 0.03343 -0.02515 -0.06960 21 1PY 0.12486 0.03260 -0.17062 0.10185 -0.04123 22 1PZ 0.05925 0.00011 -0.01622 0.03371 -0.01347 23 8 H 1S -0.12660 0.00769 0.21246 -0.10584 0.10594 24 9 H 1S -0.22120 0.01903 0.26472 -0.17037 0.07643 25 10 C 1S -0.00440 -0.02128 -0.07677 0.00223 0.39490 26 1PX 0.05291 -0.04878 -0.12118 0.02446 0.20843 27 1PY -0.07361 0.01373 0.05118 -0.04693 0.04004 28 1PZ -0.05035 0.00428 0.10745 -0.01646 -0.00520 29 11 H 1S 0.05192 0.02334 -0.00298 0.02321 -0.34019 30 12 H 1S -0.06783 0.04354 0.17953 -0.03025 -0.35969 31 13 C 1S -0.01713 0.07653 -0.15716 -0.07117 -0.25537 32 1PX -0.10408 0.07388 0.07110 -0.03829 -0.05794 33 1PY 0.05664 -0.07079 -0.03730 0.03778 -0.00137 34 1PZ 0.02300 0.02241 -0.15545 -0.01704 -0.09662 35 14 H 1S 0.09470 -0.13817 0.08789 0.09129 0.23668 36 15 H 1S -0.06938 -0.01308 0.23333 0.03050 0.19536 37 16 C 1S 0.07352 -0.24006 -0.09377 0.13816 0.15893 38 1PX 0.10951 -0.11213 0.03959 0.05275 0.00679 39 1PY -0.08467 0.19090 0.06010 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H 1S 0.02469 0.14314 0.05879 0.23656 0.10938 60 27 H 1S -0.12467 0.02213 -0.04811 0.25351 0.04143 61 28 C 1S -0.29502 -0.10502 -0.20830 0.06703 -0.04792 62 1PX 0.11571 0.06088 0.07298 -0.02758 -0.01250 63 1PY -0.07709 0.04113 -0.06274 0.03055 -0.04945 64 1PZ 0.12717 0.11124 0.09629 0.02569 0.02987 65 29 H 1S 0.17590 -0.01873 0.11645 -0.06285 0.05474 66 30 H 1S 0.34638 0.16444 0.24313 -0.04286 0.04616 61 62 63 64 65 V V V V V Eigenvalues -- 0.24212 0.24376 0.24411 0.24521 0.24831 1 1 C 1S 0.17731 -0.08913 -0.12349 0.19432 -0.14906 2 1PX -0.04892 0.05333 -0.02224 -0.03797 0.09537 3 1PY -0.04323 0.05600 -0.12163 0.06474 0.06889 4 1PZ -0.13947 0.08568 -0.04381 -0.15435 0.32390 5 2 C 1S -0.11666 0.07696 -0.10600 0.21845 0.01887 6 1PX -0.03628 0.02904 0.01409 0.02064 0.06141 7 1PY 0.05173 -0.02920 -0.12275 0.07867 -0.08642 8 1PZ 0.11683 -0.07345 0.02114 -0.13471 -0.18207 9 3 C 1S -0.02274 0.01804 0.07887 -0.08444 0.10283 10 1PX 0.01239 -0.02795 0.04477 -0.05069 -0.08279 11 1PY -0.03297 0.02630 -0.11177 0.13676 -0.09113 12 1PZ -0.03456 0.03002 -0.04297 0.05501 0.02674 13 4 C 1S -0.00803 -0.02774 0.10518 -0.06970 -0.07703 14 1PX 0.04931 -0.02738 -0.02822 0.04604 -0.10267 15 1PY 0.03951 -0.00698 -0.15309 0.08888 0.05446 16 1PZ 0.03144 -0.03896 -0.02124 0.05269 -0.06879 17 5 H 1S -0.26754 0.16103 0.01860 -0.24384 0.38719 18 6 H 1S 0.19917 -0.12734 0.05585 -0.23544 -0.18628 19 7 C 1S 0.10767 -0.04562 0.19497 -0.06130 0.17934 20 1PX 0.01890 0.03245 0.00532 0.10429 0.03248 21 1PY 0.02924 -0.02536 0.16526 -0.08525 0.10509 22 1PZ 0.02202 -0.03448 -0.02524 -0.05875 -0.02404 23 8 H 1S -0.07669 0.00821 -0.20618 0.00158 -0.17516 24 9 H 1S -0.09002 0.07127 -0.17910 0.13225 -0.14453 25 10 C 1S -0.25582 -0.00970 0.03761 -0.26162 -0.09959 26 1PX -0.11939 -0.02654 -0.01012 -0.18586 -0.04511 27 1PY -0.03575 0.00530 -0.06779 -0.02618 -0.05761 28 1PZ -0.01379 0.03879 0.09703 0.10567 0.02818 29 11 H 1S 0.22613 -0.01078 -0.04299 0.16837 0.08557 30 12 H 1S 0.21374 0.04119 0.02382 0.31170 0.09396 31 13 C 1S 0.10063 -0.05602 -0.34163 -0.23787 -0.12023 32 1PX 0.03422 0.01391 0.02086 0.10537 0.03981 33 1PY 0.06078 -0.01891 -0.03233 0.05899 0.04245 34 1PZ 0.04685 -0.04896 -0.20827 -0.18894 -0.05874 35 14 H 1S -0.07744 0.03140 0.24501 0.15445 0.07874 36 15 H 1S -0.08452 0.07107 0.35516 0.30362 0.12197 37 16 C 1S 0.16981 -0.10223 -0.10813 0.12511 0.14358 38 1PX -0.00142 -0.00487 -0.00016 -0.03952 -0.06602 39 1PY -0.12962 0.07557 0.13366 -0.06610 -0.04335 40 1PZ -0.01158 0.01731 0.04796 0.12129 0.08887 41 17 H 1S -0.17127 0.10535 0.13289 -0.05120 -0.04203 42 18 H 1S -0.16283 0.09714 0.09774 -0.16746 -0.19626 43 19 C 1S -0.13566 0.25342 0.03760 0.10847 -0.23551 44 1PX -0.10528 -0.02410 0.03869 0.06032 -0.12381 45 1PY 0.08424 -0.14758 0.05889 -0.06865 0.04137 46 1PZ -0.02278 0.03130 0.04737 0.07847 -0.17694 47 20 H 1S 0.10279 -0.26062 0.03797 -0.06964 0.08463 48 21 H 1S 0.17005 -0.20146 -0.07914 -0.13963 0.32730 49 22 C 1S -0.28487 -0.10821 -0.12361 0.10155 0.00670 50 1PX 0.20565 0.07210 0.02761 -0.08437 0.06898 51 1PY 0.03435 0.12235 -0.00637 0.00907 -0.04004 52 1PZ 0.04717 0.08299 -0.05676 -0.03278 0.06418 53 23 H 1S 0.31639 0.14666 0.06533 -0.12473 0.06178 54 24 H 1S 0.21031 0.06839 0.12014 -0.06047 -0.03891 55 25 C 1S -0.11425 -0.42374 0.11798 0.03492 -0.01013 56 1PX -0.08041 -0.03644 -0.01407 0.05334 -0.03784 57 1PY -0.08672 -0.10967 -0.04691 0.02926 0.03874 58 1PZ -0.08197 -0.25242 0.09626 0.04071 -0.05346 59 26 H 1S 0.15754 0.44815 -0.12769 -0.07209 0.05091 60 27 H 1S 0.06618 0.31701 -0.07197 -0.00527 -0.02803 61 28 C 1S 0.12489 0.07540 0.24510 -0.06523 -0.16349 62 1PX -0.02894 0.01634 -0.01306 -0.02786 0.06116 63 1PY 0.07031 0.03047 0.18865 -0.07288 -0.07974 64 1PZ 0.01412 0.12016 -0.06118 -0.03705 0.07616 65 29 H 1S -0.11980 -0.11705 -0.24990 0.10493 0.11685 66 30 H 1S -0.10242 0.01956 -0.22376 0.01802 0.18307 66 V Eigenvalues -- 0.25574 1 1 C 1S 0.30212 2 1PX 0.06464 3 1PY 0.19331 4 1PZ -0.08554 5 2 C 1S -0.25892 6 1PX 0.07090 7 1PY -0.18714 8 1PZ 0.05577 9 3 C 1S 0.18463 10 1PX -0.06754 11 1PY -0.28782 12 1PZ -0.09904 13 4 C 1S -0.19783 14 1PX -0.05290 15 1PY 0.30637 16 1PZ 0.10245 17 5 H 1S -0.20930 18 6 H 1S 0.15686 19 7 C 1S 0.23807 20 1PX -0.04803 21 1PY 0.11565 22 1PZ 0.00812 23 8 H 1S -0.16503 24 9 H 1S -0.21702 25 10 C 1S 0.02260 26 1PX 0.04403 27 1PY -0.03806 28 1PZ 0.01583 29 11 H 1S -0.01393 30 12 H 1S -0.03028 31 13 C 1S -0.02566 32 1PX -0.01743 33 1PY -0.02613 34 1PZ -0.01202 35 14 H 1S 0.01748 36 15 H 1S 0.01900 37 16 C 1S -0.10237 38 1PX -0.00601 39 1PY 0.09478 40 1PZ -0.02215 41 17 H 1S 0.09138 42 18 H 1S 0.10894 43 19 C 1S 0.11952 44 1PX 0.00215 45 1PY -0.09786 46 1PZ 0.05368 47 20 H 1S -0.11460 48 21 H 1S -0.11890 49 22 C 1S 0.03057 50 1PX -0.02964 51 1PY 0.03085 52 1PZ 0.01359 53 23 H 1S -0.02692 54 24 H 1S -0.02382 55 25 C 1S -0.02411 56 1PX 0.03943 57 1PY 0.02944 58 1PZ -0.04200 59 26 H 1S 0.02227 60 27 H 1S 0.02732 61 28 C 1S -0.23617 62 1PX -0.03004 63 1PY -0.11861 64 1PZ 0.02850 65 29 H 1S 0.22103 66 30 H 1S 0.15586 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11462 2 1PX 0.01836 0.98015 3 1PY -0.05111 -0.01305 1.01893 4 1PZ -0.04176 0.04120 0.02003 1.04348 5 2 C 1S 0.03999 0.20621 -0.09230 0.01234 1.11580 6 1PX -0.21163 -0.75284 0.33003 -0.04240 -0.01486 7 1PY -0.08790 -0.30614 0.12633 -0.02604 -0.04676 8 1PZ 0.01336 0.04658 -0.03001 0.00908 -0.04274 9 3 C 1S -0.02272 -0.01920 -0.00942 -0.00504 0.30020 10 1PX 0.00623 -0.02069 0.01866 0.00864 0.15950 11 1PY -0.00814 -0.00782 -0.02160 0.01005 -0.46779 12 1PZ 0.01495 -0.02055 0.01403 -0.03885 -0.10270 13 4 C 1S 0.29866 0.04960 0.52511 0.10726 -0.02256 14 1PX -0.16859 0.04608 -0.21365 -0.05306 -0.00650 15 1PY -0.45800 -0.15795 -0.49975 -0.17838 -0.00993 16 1PZ -0.12442 -0.13543 -0.15904 0.17079 0.02163 17 5 H 1S 0.55717 -0.21791 -0.20843 -0.74424 -0.00284 18 6 H 1S -0.00391 -0.02715 0.01950 -0.01077 0.55966 19 7 C 1S 0.03226 0.06312 -0.00100 0.00795 -0.00254 20 1PX -0.03952 -0.07319 0.00198 -0.01117 -0.00004 21 1PY -0.03951 -0.08466 0.00754 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0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861827 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.247458 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872353 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860618 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.251576 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.868689 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875520 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.244838 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866387 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877725 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.258937 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.864648 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862070 Mulliken charges: 1 1 C -0.157172 2 C -0.119745 3 C -0.047735 4 C -0.035900 5 H 0.134052 6 H 0.133659 7 C -0.257667 8 H 0.136436 9 H 0.138133 10 C -0.247990 11 H 0.122874 12 H 0.131141 13 C -0.247641 14 H 0.121355 15 H 0.135218 16 C -0.257064 17 H 0.130691 18 H 0.138173 19 C -0.247458 20 H 0.127647 21 H 0.139382 22 C -0.251576 23 H 0.131311 24 H 0.124480 25 C -0.244838 26 H 0.133613 27 H 0.122275 28 C -0.258937 29 H 0.135352 30 H 0.137930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023120 2 C 0.013914 3 C -0.047735 4 C -0.035900 7 C 0.016902 10 C 0.006025 13 C 0.008933 16 C 0.011800 19 C 0.019572 22 C 0.004214 25 C 0.011050 28 C 0.014346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0046 Y= -0.1526 Z= 0.7881 Tot= 0.8028 N-N= 4.136009378399D+02 E-N=-7.434703634081D+02 KE=-4.345840543549D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.097265 -1.160197 2 O -1.061374 -1.128183 3 O -0.988976 -1.045410 4 O -0.945011 -1.014039 5 O -0.927242 -0.995983 6 O -0.891320 -0.950819 7 O -0.805204 -0.862005 8 O -0.765716 -0.822169 9 O -0.754201 -0.812527 10 O -0.728708 -0.790929 11 O -0.674215 -0.736561 12 O -0.609145 -0.664696 13 O -0.602241 -0.634407 14 O -0.588681 -0.631791 15 O -0.553130 -0.596015 16 O -0.543301 -0.583669 17 O -0.527400 -0.571979 18 O -0.517457 -0.569802 19 O -0.511855 -0.554742 20 O -0.492803 -0.513626 21 O -0.482945 -0.526488 22 O -0.466844 -0.477438 23 O -0.463948 -0.499973 24 O -0.457151 -0.497239 25 O -0.442889 -0.505394 26 O -0.433569 -0.481028 27 O -0.426705 -0.469795 28 O -0.423723 -0.483727 29 O -0.414480 -0.475888 30 O -0.406345 -0.455067 31 O -0.403176 -0.463073 32 O -0.303867 -0.388893 33 O -0.269001 -0.365649 34 V 0.005832 -0.332920 35 V 0.037581 -0.310354 36 V 0.148596 -0.238987 37 V 0.155055 -0.217291 38 V 0.156699 -0.212590 39 V 0.157712 -0.214428 40 V 0.159497 -0.219561 41 V 0.160496 -0.227497 42 V 0.171020 -0.235245 43 V 0.173415 -0.232634 44 V 0.175904 -0.233909 45 V 0.181029 -0.228840 46 V 0.198573 -0.237134 47 V 0.209758 -0.266046 48 V 0.212239 -0.263134 49 V 0.212614 -0.250383 50 V 0.217437 -0.256322 51 V 0.220994 -0.248672 52 V 0.223842 -0.252794 53 V 0.225960 -0.251917 54 V 0.227912 -0.252164 55 V 0.232101 -0.244301 56 V 0.236796 -0.255741 57 V 0.237575 -0.254281 58 V 0.238481 -0.267153 59 V 0.240237 -0.270201 60 V 0.240891 -0.275151 61 V 0.242124 -0.269708 62 V 0.243763 -0.269473 63 V 0.244112 -0.257154 64 V 0.245208 -0.255741 65 V 0.248310 -0.253880 66 V 0.255739 -0.224911 Total kinetic energy from orbitals=-4.345840543549D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001096955 -0.166331393 -0.017759906 2 6 -0.003785246 -0.164629140 -0.017172919 3 6 -0.156240722 0.182634208 0.046630655 4 6 0.162047896 0.179419294 0.049020637 5 1 -0.004905179 -0.007949668 -0.007245828 6 1 0.002286666 -0.009190709 -0.007190276 7 6 -0.013873282 -0.016317634 -0.005889540 8 1 -0.002253344 -0.001519237 0.000318632 9 1 -0.002780758 -0.003743249 -0.002691749 10 6 0.000718077 0.000931298 0.000298816 11 1 0.000122020 -0.000085961 0.000076749 12 1 0.000099525 0.000004018 0.000105149 13 6 0.000335541 -0.001332415 -0.000582215 14 1 0.000064425 0.000029456 0.000064378 15 1 -0.000013282 0.000063002 0.000050944 16 6 -0.011307251 0.010698071 -0.008839895 17 1 -0.004113455 0.004236207 -0.004040142 18 1 0.000607764 0.000917341 -0.002008934 19 6 0.012851735 0.009068130 -0.007569025 20 1 0.003232964 0.004170836 -0.004321483 21 1 -0.001105256 -0.000766714 -0.000215599 22 6 0.001580868 -0.000861108 -0.002194115 23 1 0.000073338 -0.000001864 -0.000006321 24 1 0.000087268 -0.000168600 -0.000043827 25 6 0.000253617 0.000607666 0.000029916 26 1 0.000039957 0.000016875 -0.000022678 27 1 -0.000011504 0.000039073 0.000062005 28 6 0.013086856 -0.015463248 -0.007251326 29 1 0.003035178 -0.004562405 -0.001976519 30 1 0.000962540 0.000087870 0.000364414 ------------------------------------------------------------------- Cartesian Forces: Max 0.182634208 RMS 0.044502269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.161408636 RMS 0.020931351 Search for a local minimum. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00266 0.00369 0.00441 0.00452 0.00459 Eigenvalues --- 0.00990 0.01072 0.01446 0.01471 0.02039 Eigenvalues --- 0.02230 0.02801 0.02841 0.03481 0.03749 Eigenvalues --- 0.04081 0.04145 0.04379 0.04473 0.04758 Eigenvalues --- 0.04791 0.05142 0.05177 0.05770 0.05987 Eigenvalues --- 0.06080 0.06095 0.07358 0.07495 0.08061 Eigenvalues --- 0.08187 0.08269 0.08274 0.08313 0.08323 Eigenvalues --- 0.08350 0.08516 0.08547 0.08904 0.10715 Eigenvalues --- 0.11208 0.12171 0.12211 0.13611 0.13962 Eigenvalues --- 0.16550 0.17150 0.18461 0.20302 0.22505 Eigenvalues --- 0.23016 0.24477 0.26165 0.26673 0.26842 Eigenvalues --- 0.27139 0.27487 0.27868 0.27898 0.27913 Eigenvalues --- 0.28769 0.29136 0.29309 0.32597 0.32610 Eigenvalues --- 0.32823 0.32856 0.32888 0.32890 0.32891 Eigenvalues --- 0.32904 0.32948 0.32961 0.33110 0.33135 Eigenvalues --- 0.33153 0.33167 0.33210 0.33223 0.36461 Eigenvalues --- 0.36635 0.58103 0.595321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26672471D-01 EMin= 2.65508549D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.05038424 RMS(Int)= 0.00049428 Iteration 2 RMS(Cart)= 0.00099960 RMS(Int)= 0.00015639 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00015639 Iteration 1 RMS(Cart)= 0.00011997 RMS(Int)= 0.00001571 Iteration 2 RMS(Cart)= 0.00001247 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00001658 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.05309 0.00000 0.00000 0.00000 4.15740 R2 2.48969 0.16141 0.00000 0.14559 0.14526 2.63495 R3 2.03100 0.00998 0.00000 0.01292 0.01292 2.04392 R4 2.92447 -0.02637 0.00000 -0.03966 -0.03968 2.88479 R5 2.48981 0.15686 0.00000 0.14319 0.14287 2.63268 R6 2.03367 0.00961 0.00000 0.01249 0.01249 2.04616 R7 2.93048 -0.02885 0.00000 -0.04172 -0.04177 2.88872 R8 2.89128 -0.13705 0.00000 -0.18995 -0.19068 2.70060 R9 2.88869 -0.03380 0.00000 -0.04521 -0.04526 2.84344 R10 2.88456 -0.03259 0.00000 -0.04444 -0.04450 2.84006 R11 2.09249 -0.00183 0.00000 -0.00257 -0.00257 2.08992 R12 2.09305 -0.00310 0.00000 -0.00435 -0.00435 2.08870 R13 2.92108 0.00706 0.00000 0.00338 0.00346 2.92454 R14 2.08684 0.00006 0.00000 0.00008 0.00008 2.08692 R15 2.09120 -0.00001 0.00000 -0.00001 -0.00001 2.09118 R16 2.91042 0.00438 0.00000 0.00200 0.00205 2.91247 R17 2.08662 0.00007 0.00000 0.00009 0.00009 2.08672 R18 2.09220 0.00006 0.00000 0.00008 0.00008 2.09228 R19 2.92410 0.00709 0.00000 0.00175 0.00182 2.92592 R20 2.09243 -0.00411 0.00000 -0.00575 -0.00575 2.08668 R21 2.09743 -0.00192 0.00000 -0.00270 -0.00270 2.09472 R22 2.08759 -0.00387 0.00000 -0.00540 -0.00540 2.08219 R23 2.09765 -0.00075 0.00000 -0.00106 -0.00106 2.09659 R24 2.92491 0.00155 0.00000 -0.00116 -0.00111 2.92380 R25 2.09142 -0.00005 0.00000 -0.00006 -0.00006 2.09136 R26 2.08815 -0.00001 0.00000 -0.00001 -0.00001 2.08813 R27 2.91046 0.01074 0.00000 0.00542 0.00555 2.91601 R28 2.09245 0.00000 0.00000 0.00001 0.00001 2.09246 R29 2.08783 0.00005 0.00000 0.00006 0.00006 2.08790 R30 2.92278 0.00126 0.00000 0.00070 0.00071 2.92349 R31 2.08859 -0.00332 0.00000 -0.00463 -0.00463 2.08396 R32 2.09364 -0.00085 0.00000 -0.00120 -0.00120 2.09244 A1 2.09125 0.00936 0.00000 0.01736 0.01737 2.10862 A2 2.00643 -0.01474 0.00000 -0.01069 -0.01087 1.99556 A3 2.03206 0.00319 0.00000 -0.00550 -0.00537 2.02669 A4 2.08275 0.01220 0.00000 0.01934 0.01937 2.10213 A5 2.03678 -0.01708 0.00000 -0.01182 -0.01201 2.02477 A6 2.02398 0.00203 0.00000 -0.00662 -0.00650 2.01748 A7 1.82688 0.00046 0.00000 0.02384 0.02276 1.84964 A8 2.15168 -0.00822 0.00000 -0.01246 -0.01215 2.13953 A9 2.28916 0.00729 0.00000 -0.01220 -0.01144 2.27772 A10 1.82886 0.00080 0.00000 0.02454 0.02347 1.85234 A11 2.13152 -0.00909 0.00000 -0.01313 -0.01286 2.11866 A12 2.30236 0.00782 0.00000 -0.01256 -0.01177 2.29059 A13 1.94033 0.00156 0.00000 -0.00263 -0.00263 1.93770 A14 1.96437 -0.00802 0.00000 -0.01352 -0.01350 1.95087 A15 1.86027 0.00449 0.00000 0.00793 0.00783 1.86810 A16 1.85151 0.00106 0.00000 0.00207 0.00201 1.85353 A17 1.92309 -0.00201 0.00000 0.00027 0.00029 1.92338 A18 1.92527 0.00286 0.00000 0.00590 0.00597 1.93125 A19 1.91503 -0.00616 0.00000 -0.00268 -0.00268 1.91234 A20 1.90897 0.00311 0.00000 0.00137 0.00139 1.91036 A21 1.95629 0.00535 0.00000 0.00326 0.00325 1.95954 A22 1.85709 0.00078 0.00000 0.00000 0.00000 1.85708 A23 1.91679 0.00174 0.00000 0.00036 0.00036 1.91715 A24 1.90700 -0.00506 0.00000 -0.00249 -0.00248 1.90451 A25 1.91634 0.00112 0.00000 0.00031 0.00031 1.91664 A26 1.90261 -0.00636 0.00000 -0.00331 -0.00340 1.89921 A27 1.96543 0.00863 0.00000 0.00504 0.00520 1.97064 A28 1.85849 0.00132 0.00000 0.00024 0.00026 1.85876 A29 1.91297 -0.00720 0.00000 -0.00324 -0.00331 1.90967 A30 1.90485 0.00210 0.00000 0.00069 0.00066 1.90552 A31 1.89777 0.00843 0.00000 0.00907 0.00905 1.90682 A32 1.98457 -0.01099 0.00000 -0.01815 -0.01820 1.96637 A33 1.90517 0.00175 0.00000 0.00031 0.00033 1.90551 A34 1.91941 0.00269 0.00000 0.00660 0.00672 1.92612 A35 1.91019 -0.00383 0.00000 -0.00043 -0.00050 1.90968 A36 1.84541 0.00169 0.00000 0.00265 0.00261 1.84801 A37 2.00952 -0.00799 0.00000 -0.01561 -0.01564 1.99388 A38 1.88127 0.00488 0.00000 0.00786 0.00793 1.88919 A39 1.87714 0.00063 0.00000 -0.00078 -0.00080 1.87634 A40 1.85398 0.00041 0.00000 0.00167 0.00167 1.85565 A41 1.92401 0.00566 0.00000 0.00734 0.00740 1.93141 A42 1.91662 -0.00367 0.00000 -0.00001 -0.00012 1.91650 A43 1.90273 -0.00481 0.00000 -0.00227 -0.00228 1.90045 A44 1.90980 -0.00269 0.00000 -0.00273 -0.00271 1.90709 A45 1.96982 0.01220 0.00000 0.00822 0.00820 1.97801 A46 1.85678 0.00189 0.00000 0.00053 0.00052 1.85730 A47 1.90971 -0.00074 0.00000 -0.00029 -0.00024 1.90947 A48 1.91155 -0.00643 0.00000 -0.00388 -0.00392 1.90763 A49 1.90694 -0.00193 0.00000 -0.00105 -0.00110 1.90585 A50 1.91291 -0.00530 0.00000 -0.00280 -0.00281 1.91010 A51 1.97103 0.01217 0.00000 0.00716 0.00727 1.97830 A52 1.85825 0.00185 0.00000 0.00035 0.00036 1.85861 A53 1.89944 -0.00478 0.00000 -0.00228 -0.00232 1.89712 A54 1.91181 -0.00258 0.00000 -0.00177 -0.00179 1.91001 A55 1.84682 -0.00214 0.00000 0.00099 0.00090 1.84772 A56 2.00256 -0.00488 0.00000 -0.01246 -0.01241 1.99015 A57 1.90826 0.00321 0.00000 0.00280 0.00281 1.91107 A58 1.92529 0.00537 0.00000 0.00653 0.00657 1.93187 A59 1.92429 -0.00158 0.00000 0.00069 0.00068 1.92497 A60 1.85706 0.00006 0.00000 0.00170 0.00167 1.85873 D1 -1.71750 -0.00632 0.00000 -0.01302 -0.01310 -1.73060 D2 1.61622 -0.00534 0.00000 -0.00673 -0.00685 1.60937 D3 2.01104 -0.00324 0.00000 -0.01272 -0.01271 1.99833 D4 -0.93842 -0.00226 0.00000 -0.00643 -0.00646 -0.94488 D5 3.01926 -0.00250 0.00000 0.00089 0.00082 3.02008 D6 -1.19851 -0.00347 0.00000 -0.00109 -0.00119 -1.19970 D7 0.86709 -0.00486 0.00000 0.00267 0.00247 0.86956 D8 0.44404 -0.00196 0.00000 -0.00688 -0.00689 0.43715 D9 2.50945 -0.00293 0.00000 -0.00886 -0.00890 2.50055 D10 -1.70814 -0.00432 0.00000 -0.00511 -0.00523 -1.71336 D11 1.67315 0.00295 0.00000 0.00460 0.00466 1.67781 D12 -1.63775 0.00136 0.00000 -0.00063 -0.00054 -1.63829 D13 -2.03311 -0.00189 0.00000 0.00385 0.00380 -2.02931 D14 0.93918 -0.00348 0.00000 -0.00137 -0.00140 0.93778 D15 -0.36063 0.00339 0.00000 -0.00048 -0.00037 -0.36100 D16 -2.50529 0.00121 0.00000 -0.00325 -0.00313 -2.50842 D17 1.72223 0.00475 0.00000 0.00452 0.00459 1.72682 D18 2.23539 0.00232 0.00000 0.00736 0.00741 2.24280 D19 0.09073 0.00014 0.00000 0.00459 0.00464 0.09538 D20 -1.96493 0.00368 0.00000 0.01236 0.01237 -1.95256 D21 0.00905 0.00004 0.00000 0.00108 0.00109 0.01014 D22 2.93158 -0.00392 0.00000 -0.00544 -0.00550 2.92608 D23 -2.94434 0.00405 0.00000 0.00644 0.00649 -2.93785 D24 -0.02181 0.00009 0.00000 -0.00009 -0.00010 -0.02190 D25 1.69069 0.00514 0.00000 0.00925 0.00925 1.69993 D26 -2.51816 0.00219 0.00000 0.00101 0.00109 -2.51707 D27 -0.40539 0.00391 0.00000 0.00550 0.00553 -0.39987 D28 -1.66914 0.00170 0.00000 0.00621 0.00615 -1.66298 D29 0.40520 -0.00126 0.00000 -0.00202 -0.00201 0.40319 D30 2.51797 0.00046 0.00000 0.00246 0.00244 2.52040 D31 0.88361 -0.00513 0.00000 -0.00374 -0.00382 0.87979 D32 3.01035 -0.00292 0.00000 -0.00250 -0.00255 3.00780 D33 -1.18863 -0.00374 0.00000 -0.00654 -0.00657 -1.19520 D34 -2.00725 -0.00209 0.00000 0.00000 -0.00003 -2.00728 D35 0.11948 0.00013 0.00000 0.00123 0.00124 0.12072 D36 2.20369 -0.00069 0.00000 -0.00281 -0.00278 2.20091 D37 -2.72653 0.00479 0.00000 0.00518 0.00516 -2.72136 D38 1.52571 0.00558 0.00000 0.00592 0.00590 1.53161 D39 -0.59207 0.00631 0.00000 0.00597 0.00594 -0.58614 D40 1.44949 0.00132 0.00000 0.00340 0.00341 1.45291 D41 -0.58146 0.00211 0.00000 0.00414 0.00415 -0.57730 D42 -2.69924 0.00284 0.00000 0.00420 0.00419 -2.69505 D43 -0.58898 -0.00048 0.00000 -0.00283 -0.00283 -0.59180 D44 -2.61992 0.00031 0.00000 -0.00209 -0.00209 -2.62201 D45 1.54548 0.00104 0.00000 -0.00203 -0.00205 1.54342 D46 -3.04969 0.00557 0.00000 0.00427 0.00431 -3.04538 D47 -1.01995 0.00415 0.00000 0.00284 0.00286 -1.01709 D48 1.09673 0.00805 0.00000 0.00473 0.00474 1.10147 D49 -0.91624 0.00259 0.00000 0.00334 0.00336 -0.91288 D50 1.11350 0.00117 0.00000 0.00191 0.00191 1.11541 D51 -3.05301 0.00507 0.00000 0.00380 0.00379 -3.04922 D52 1.11458 0.00161 0.00000 0.00211 0.00213 1.11671 D53 -3.13887 0.00019 0.00000 0.00068 0.00068 -3.13819 D54 -1.02219 0.00409 0.00000 0.00257 0.00256 -1.01963 D55 -0.58809 0.00766 0.00000 0.00929 0.00936 -0.57873 D56 1.59532 0.00140 0.00000 -0.00291 -0.00285 1.59247 D57 -2.66781 0.00278 0.00000 0.00379 0.00385 -2.66397 D58 -2.72675 0.00547 0.00000 0.00776 0.00778 -2.71897 D59 -0.54334 -0.00078 0.00000 -0.00444 -0.00443 -0.54778 D60 1.47671 0.00059 0.00000 0.00226 0.00226 1.47897 D61 1.52731 0.00674 0.00000 0.00891 0.00895 1.53626 D62 -2.57247 0.00049 0.00000 -0.00330 -0.00327 -2.57574 D63 -0.55241 0.00187 0.00000 0.00340 0.00343 -0.54898 D64 1.24026 -0.00374 0.00000 -0.00869 -0.00873 1.23154 D65 -3.01882 -0.00567 0.00000 -0.01085 -0.01087 -3.02969 D66 -0.88557 -0.00753 0.00000 -0.01219 -0.01227 -0.89785 D67 -0.96339 0.00209 0.00000 0.00658 0.00657 -0.95683 D68 1.06071 0.00017 0.00000 0.00442 0.00442 1.06513 D69 -3.08923 -0.00169 0.00000 0.00308 0.00302 -3.08621 D70 -3.00025 0.00045 0.00000 0.00023 0.00021 -3.00005 D71 -0.97615 -0.00148 0.00000 -0.00192 -0.00194 -0.97809 D72 1.15710 -0.00334 0.00000 -0.00326 -0.00334 1.15376 D73 -1.16447 -0.00126 0.00000 -0.00034 -0.00033 -1.16479 D74 3.08873 0.00061 0.00000 0.00142 0.00145 3.09018 D75 0.95208 -0.00061 0.00000 0.00078 0.00079 0.95286 D76 2.99683 -0.00281 0.00000 -0.00276 -0.00278 2.99405 D77 0.96684 -0.00093 0.00000 -0.00101 -0.00101 0.96583 D78 -1.16982 -0.00216 0.00000 -0.00164 -0.00167 -1.17148 D79 0.96779 -0.00101 0.00000 -0.00103 -0.00104 0.96675 D80 -1.06220 0.00087 0.00000 0.00073 0.00073 -1.06147 D81 3.08433 -0.00036 0.00000 0.00009 0.00007 3.08440 D82 -0.83162 -0.00409 0.00000 -0.00671 -0.00666 -0.83828 D83 -3.00723 0.00005 0.00000 0.00398 0.00401 -3.00322 D84 1.22997 -0.00232 0.00000 -0.00247 -0.00246 1.22750 D85 1.28917 -0.00189 0.00000 -0.00493 -0.00490 1.28427 D86 -0.88645 0.00224 0.00000 0.00576 0.00578 -0.88067 D87 -2.93243 -0.00012 0.00000 -0.00069 -0.00070 -2.93313 D88 -2.96889 -0.00379 0.00000 -0.00676 -0.00675 -2.97563 D89 1.13868 0.00035 0.00000 0.00393 0.00393 1.14261 D90 -0.90730 -0.00202 0.00000 -0.00253 -0.00255 -0.90986 Item Value Threshold Converged? Maximum Force 0.163611 0.000450 NO RMS Force 0.020567 0.000300 NO Maximum Displacement 0.197202 0.001800 NO RMS Displacement 0.049815 0.001200 NO Predicted change in Energy=-6.096439D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096286 -0.862343 -1.032959 2 6 0 1.103269 -0.896411 -1.004766 3 6 0 0.736427 0.416576 -0.717764 4 6 0 -0.692213 0.440674 -0.744676 5 1 0 -1.378156 -1.145466 -2.038065 6 1 0 1.364385 -1.184694 -2.015275 7 6 0 1.722375 1.447021 -0.238017 8 1 0 2.078790 2.075235 -1.075522 9 1 0 1.268555 2.138775 0.494921 10 6 0 2.907251 0.679895 0.396526 11 1 0 3.423828 1.332186 1.122650 12 1 0 3.649552 0.434932 -0.386776 13 6 0 2.456865 -0.620871 1.089710 14 1 0 3.313499 -1.083177 1.611056 15 1 0 1.712006 -0.370448 1.869671 16 6 0 1.839049 -1.645049 0.106503 17 1 0 2.618915 -2.323605 -0.281672 18 1 0 1.119206 -2.289513 0.649845 19 6 0 -1.858196 -1.549378 0.097475 20 1 0 -2.280973 -2.530350 -0.172756 21 1 0 -1.150178 -1.734056 0.931459 22 6 0 -2.973982 -0.583052 0.561253 23 1 0 -3.747775 -0.524226 -0.227776 24 1 0 -3.470666 -1.001738 1.455130 25 6 0 -2.459359 0.836017 0.881440 26 1 0 -1.801345 0.792602 1.770937 27 1 0 -3.312105 1.483751 1.153464 28 6 0 -1.674388 1.481262 -0.285104 29 1 0 -1.208454 2.427993 0.035424 30 1 0 -2.360776 1.734232 -1.116326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.256949 1.393154 0.000000 4 C 1.394358 2.253708 1.429096 0.000000 5 H 1.081595 2.699483 2.941876 2.158522 0.000000 6 H 2.669037 1.082782 2.154514 2.913046 2.742916 7 C 3.729604 2.542217 1.504682 2.664521 4.424303 8 H 4.325769 3.128470 2.163580 3.234147 4.821813 9 H 4.115046 3.389503 2.172495 2.874850 4.920096 10 C 4.522194 2.775375 2.454273 3.783611 5.255844 11 H 5.467544 3.857141 3.383429 4.606896 6.260027 12 H 4.962203 2.939038 2.931926 4.356495 5.522886 13 C 4.145952 2.508978 2.702437 3.795859 4.976501 14 H 5.146435 3.429654 3.783380 4.890534 5.944039 15 H 4.068627 2.984892 2.875062 3.643212 5.041841 16 C 3.244564 1.528643 2.479010 3.388515 3.898611 17 H 4.062320 2.203845 3.352988 4.338108 4.522113 18 H 3.126827 2.163036 3.056107 3.560877 3.843244 19 C 1.526566 3.226697 3.355839 2.455411 2.225784 20 H 2.219387 3.849038 4.252776 3.417343 2.492461 21 H 2.149820 3.086849 3.302186 2.783632 3.035866 22 C 2.478963 4.378879 4.049972 2.821335 3.101520 23 H 2.791601 4.926953 4.607956 3.245717 3.046011 24 H 3.442048 5.194522 4.942945 3.826159 4.074514 25 C 2.899537 4.387642 3.598115 2.433795 3.690364 26 H 3.331333 4.358219 3.574257 2.771703 4.294612 27 H 3.898006 5.460646 4.585953 3.399232 4.564954 28 C 2.527047 3.726475 2.670726 1.502896 3.171802 29 H 3.461261 4.180636 2.897525 2.196474 4.134945 30 H 2.889305 4.351130 3.389355 2.143716 3.179278 6 7 8 9 10 6 H 0.000000 7 C 3.195735 0.000000 8 H 3.467080 1.105938 0.000000 9 H 4.166019 1.105294 1.768278 0.000000 10 C 3.416711 1.547598 2.190946 2.196209 0.000000 11 H 4.519133 2.181638 2.682016 2.385336 1.104351 12 H 3.239936 2.181849 2.373237 3.057714 1.106607 13 C 3.339512 2.564861 3.478528 3.062924 1.541215 14 H 4.118207 3.514634 4.326404 3.975994 2.179115 15 H 3.984550 2.783100 3.845784 2.895304 2.168406 16 C 2.222425 3.113391 3.910904 3.846252 2.574982 17 H 2.424117 3.875991 4.502413 4.726458 3.092588 18 H 2.895445 3.887647 4.790481 4.433513 3.475436 19 C 3.870624 4.680966 5.478466 4.851495 5.269589 20 H 4.300500 5.643628 6.405773 5.903022 6.127595 21 H 3.912552 4.442801 5.381905 4.586900 4.751425 22 C 5.081525 5.178397 5.939362 5.041018 6.017563 23 H 5.455781 5.814504 6.436204 5.725158 6.791835 24 H 5.954401 5.985886 6.831428 5.765851 6.680296 25 C 5.205310 4.371889 5.095111 3.967862 5.390735 26 H 5.316667 4.108621 4.980254 3.586738 4.906382 27 H 6.247485 5.223366 5.863444 4.673883 6.316607 28 C 4.397153 3.397262 3.881225 3.114752 4.700875 29 H 4.886345 3.102714 3.487781 2.535815 4.486120 30 H 4.817163 4.186411 4.452830 3.991468 5.581438 11 12 13 14 15 11 H 0.000000 12 H 1.770419 0.000000 13 C 2.179572 2.171919 0.000000 14 H 2.466716 2.531585 1.104242 0.000000 15 H 2.527317 3.081277 1.107188 1.771904 0.000000 16 C 3.522500 2.801351 1.548332 2.180226 2.179337 17 H 3.998101 2.946657 2.192316 2.367177 3.043942 18 H 4.318741 3.860030 2.183387 2.682181 2.349936 19 C 6.103619 5.874289 4.523981 5.408761 4.156548 20 H 7.010136 6.633990 5.261847 6.047678 4.978008 21 H 5.509984 5.429517 3.778225 4.561788 3.306322 22 C 6.701885 6.768031 5.456628 6.394109 4.869871 23 H 7.530060 7.460946 6.343711 7.318150 5.850824 24 H 7.286411 7.493606 5.950984 6.786445 5.237410 25 C 5.908998 6.252042 5.131780 6.127115 4.453364 26 H 5.292812 5.873324 4.538098 5.450298 3.702171 27 H 6.737708 7.206734 6.141214 7.120192 5.403026 28 C 5.291106 5.426738 4.834908 5.920371 4.420356 29 H 4.882713 5.267899 4.882792 5.937928 4.441263 30 H 6.215810 6.192290 5.798514 6.897376 5.471142 16 17 18 19 20 16 C 0.000000 17 H 1.104223 0.000000 18 H 1.108480 1.765789 0.000000 19 C 3.698493 4.559353 3.117344 0.000000 20 H 4.223307 4.905457 3.506550 1.101849 0.000000 21 H 3.102249 4.003163 2.353283 1.109470 1.769766 22 C 4.949737 5.917816 4.435543 1.547209 2.193400 23 H 5.707941 6.616299 5.251091 2.174220 2.485773 24 H 5.515951 6.468911 4.834643 2.177888 2.530224 25 C 5.023199 6.093021 4.756964 2.581880 3.532078 26 H 4.686678 5.784691 4.391571 2.878989 3.879432 27 H 6.117181 7.192536 5.841889 3.525456 4.351448 28 C 4.719260 5.736678 4.785085 3.060217 4.058768 29 H 5.087435 6.109581 5.296260 4.030570 5.077283 30 H 5.527511 6.477654 5.605368 3.536664 4.368449 21 22 23 24 25 21 H 0.000000 22 C 2.188178 0.000000 23 H 3.091120 1.106699 0.000000 24 H 2.489013 1.104992 1.771151 0.000000 25 C 2.884741 1.543085 2.177300 2.174673 0.000000 26 H 2.740938 2.175048 3.085041 2.471036 1.107281 27 H 3.882975 2.176399 2.475804 2.508745 1.104867 28 C 3.477512 2.581986 2.885169 3.524246 1.547044 29 H 4.257807 3.529868 3.902950 4.346978 2.194287 30 H 4.205709 2.925764 2.795339 3.915324 2.192618 26 27 28 29 30 26 H 0.000000 27 H 1.772386 0.000000 28 C 2.172021 2.179817 0.000000 29 H 2.457240 2.562606 1.102784 0.000000 30 H 3.088027 2.473805 1.107271 1.770784 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096646 -0.796855 -1.005280 2 6 0 1.102985 -0.829103 -0.981084 3 6 0 0.735769 0.486520 -0.706916 4 6 0 -0.692938 0.509346 -0.731252 5 1 0 -1.380292 -1.090529 -2.006854 6 1 0 1.362316 -1.127614 -1.989080 7 6 0 1.721923 1.522544 -0.239774 8 1 0 2.076239 2.142331 -1.084417 9 1 0 1.269053 2.221507 0.486885 10 6 0 2.908594 0.762829 0.400306 11 1 0 3.426133 1.422934 1.118641 12 1 0 3.649526 0.510314 -0.381893 13 6 0 2.460504 -0.531030 1.107759 14 1 0 3.318494 -0.987337 1.632153 15 1 0 1.717004 -0.273091 1.886566 16 6 0 1.841486 -1.565725 0.136392 17 1 0 2.621072 -2.247708 -0.246303 18 1 0 1.123176 -2.205049 0.687774 19 6 0 -1.855837 -1.472721 0.133684 20 1 0 -2.278443 -2.456723 -0.125578 21 1 0 -1.146046 -1.648294 0.968128 22 6 0 -2.971398 -0.502437 0.589674 23 1 0 -3.746785 -0.452293 -0.198389 24 1 0 -3.466021 -0.912225 1.488801 25 6 0 -2.457161 0.920216 0.894188 26 1 0 -1.797366 0.886437 1.782783 27 1 0 -3.309832 1.570130 1.161201 28 6 0 -1.674950 1.553937 -0.280499 29 1 0 -1.209063 2.504248 0.029326 30 1 0 -2.363153 1.797841 -1.112927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6791083 0.6722062 0.5860251 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.2012332757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.012485 -0.000496 0.000527 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.964753882300E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025004158 -0.079594165 -0.007206889 2 6 -0.026767649 -0.079029095 -0.008017836 3 6 -0.093480721 0.084514565 0.020171148 4 6 0.096089850 0.081561060 0.022336439 5 1 0.000463218 -0.001975619 -0.001340873 6 1 -0.001156622 -0.002202809 -0.001345422 7 6 -0.003066084 -0.011574102 -0.003527733 8 1 -0.000739247 -0.000138958 -0.000182636 9 1 -0.001560190 -0.001627050 -0.000710176 10 6 0.000780701 0.000965610 0.000554357 11 1 0.000133052 -0.000280531 0.000147574 12 1 -0.000122811 0.000205805 -0.000061067 13 6 0.000538544 -0.000880381 -0.000318449 14 1 0.000134638 0.000262494 0.000065225 15 1 -0.000080851 -0.000213995 -0.000000938 16 6 -0.010677909 0.009962722 -0.005192915 17 1 -0.001702198 0.002274392 -0.002851444 18 1 0.000372420 -0.000294042 -0.000439520 19 6 0.011446184 0.009500009 -0.004660655 20 1 0.001424669 0.001974030 -0.003057147 21 1 -0.000870839 -0.000994637 0.000703194 22 6 0.000514085 0.000261558 -0.001033033 23 1 0.000036041 0.000236061 0.000044838 24 1 -0.000140032 -0.000016379 0.000039034 25 6 -0.000881011 0.000024878 0.000693155 26 1 -0.000065249 -0.000129085 0.000010712 27 1 -0.000085217 -0.000116114 0.000154409 28 6 0.002648426 -0.011428593 -0.004384790 29 1 0.002067602 -0.002057457 -0.000667305 30 1 -0.000256958 0.000809828 0.000078743 ------------------------------------------------------------------- Cartesian Forces: Max 0.096089850 RMS 0.022992107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079702887 RMS 0.010955382 Search for a local minimum. Step number 2 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.02D-02 DEPred=-6.10D-02 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1158D-01 Trust test= 9.87D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00369 0.00447 0.00449 0.00456 Eigenvalues --- 0.01004 0.01091 0.01450 0.01470 0.02044 Eigenvalues --- 0.02232 0.02801 0.02841 0.03498 0.03755 Eigenvalues --- 0.04064 0.04165 0.04340 0.04495 0.04750 Eigenvalues --- 0.04782 0.05131 0.05156 0.05733 0.05965 Eigenvalues --- 0.06061 0.06077 0.07391 0.07504 0.08045 Eigenvalues --- 0.08217 0.08307 0.08317 0.08388 0.08389 Eigenvalues --- 0.08446 0.08518 0.08654 0.08961 0.10713 Eigenvalues --- 0.11239 0.12203 0.12254 0.13626 0.13994 Eigenvalues --- 0.16506 0.17084 0.18513 0.20336 0.22485 Eigenvalues --- 0.22982 0.24448 0.26142 0.26605 0.26793 Eigenvalues --- 0.27152 0.27415 0.27679 0.27887 0.27904 Eigenvalues --- 0.28569 0.29192 0.29780 0.32598 0.32615 Eigenvalues --- 0.32825 0.32862 0.32889 0.32890 0.32904 Eigenvalues --- 0.32905 0.32948 0.32961 0.33116 0.33135 Eigenvalues --- 0.33153 0.33174 0.33210 0.33223 0.36509 Eigenvalues --- 0.36756 0.58793 0.605761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.17350882D-03 EMin= 2.63728059D-03 Quartic linear search produced a step of 1.01963. Iteration 1 RMS(Cart)= 0.04953451 RMS(Int)= 0.00485533 Iteration 2 RMS(Cart)= 0.01338748 RMS(Int)= 0.00045604 Iteration 3 RMS(Cart)= 0.00004901 RMS(Int)= 0.00045516 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045516 Iteration 1 RMS(Cart)= 0.00027484 RMS(Int)= 0.00003564 Iteration 2 RMS(Cart)= 0.00002702 RMS(Int)= 0.00003718 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00003749 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00003752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.05771 0.00000 0.00000 0.00000 4.15740 R2 2.63495 0.07186 0.14811 -0.01732 0.12990 2.76485 R3 2.04392 0.00164 0.01317 -0.01702 -0.00384 2.04008 R4 2.88479 -0.01651 -0.04045 -0.03039 -0.07087 2.81392 R5 2.63268 0.07121 0.14568 -0.01309 0.13159 2.76427 R6 2.04616 0.00156 0.01273 -0.01656 -0.00383 2.04233 R7 2.88872 -0.01805 -0.04259 -0.03249 -0.07521 2.81350 R8 2.70060 -0.07970 -0.19442 -0.07264 -0.26876 2.43184 R9 2.84344 -0.01487 -0.04614 0.01042 -0.03564 2.80779 R10 2.84006 -0.01397 -0.04537 0.01281 -0.03247 2.80759 R11 2.08992 -0.00018 -0.00262 0.00420 0.00158 2.09150 R12 2.08870 -0.00085 -0.00443 0.00383 -0.00060 2.08810 R13 2.92454 0.00234 0.00352 -0.00328 0.00065 2.92519 R14 2.08692 -0.00001 0.00008 -0.00021 -0.00012 2.08680 R15 2.09118 -0.00008 -0.00001 -0.00048 -0.00049 2.09069 R16 2.91247 0.00149 0.00209 -0.00543 -0.00342 2.90906 R17 2.08672 0.00003 0.00009 -0.00004 0.00006 2.08677 R18 2.09228 0.00001 0.00009 -0.00014 -0.00006 2.09223 R19 2.92592 0.00268 0.00186 -0.00507 -0.00306 2.92287 R20 2.08668 -0.00160 -0.00587 0.00221 -0.00365 2.08303 R21 2.09472 -0.00029 -0.00276 0.00383 0.00108 2.09580 R22 2.08219 -0.00155 -0.00550 0.00179 -0.00371 2.07848 R23 2.09659 0.00014 -0.00108 0.00302 0.00194 2.09853 R24 2.92380 0.00106 -0.00114 -0.00040 -0.00167 2.92213 R25 2.09136 -0.00004 -0.00007 -0.00013 -0.00020 2.09116 R26 2.08813 0.00010 -0.00001 0.00063 0.00061 2.08875 R27 2.91601 0.00261 0.00566 -0.01571 -0.00969 2.90632 R28 2.09246 -0.00003 0.00001 -0.00017 -0.00016 2.09230 R29 2.08790 0.00004 0.00007 0.00008 0.00015 2.08804 R30 2.92349 0.00066 0.00073 0.00303 0.00381 2.92730 R31 2.08396 -0.00109 -0.00472 0.00301 -0.00171 2.08225 R32 2.09244 0.00029 -0.00122 0.00418 0.00296 2.09540 A1 2.10862 0.00314 0.01771 -0.00517 0.01180 2.12042 A2 1.99556 -0.00697 -0.01108 -0.00361 -0.01568 1.97989 A3 2.02669 0.00331 -0.00547 0.04132 0.03567 2.06236 A4 2.10213 0.00426 0.01975 -0.01128 0.00790 2.11003 A5 2.02477 -0.00814 -0.01224 0.00058 -0.01280 2.01197 A6 2.01748 0.00309 -0.00663 0.04005 0.03337 2.05085 A7 1.84964 -0.00334 0.02321 0.01788 0.03845 1.88810 A8 2.13953 -0.00538 -0.01239 -0.03813 -0.04978 2.08974 A9 2.27772 0.00850 -0.01166 0.01955 0.00973 2.28745 A10 1.85234 -0.00361 0.02393 0.01390 0.03514 1.88747 A11 2.11866 -0.00554 -0.01311 -0.03723 -0.04948 2.06918 A12 2.29059 0.00894 -0.01200 0.02218 0.01196 2.30255 A13 1.93770 0.00056 -0.00268 0.00402 0.00124 1.93895 A14 1.95087 -0.00410 -0.01376 -0.00998 -0.02394 1.92693 A15 1.86810 0.00309 0.00799 0.01779 0.02583 1.89393 A16 1.85353 0.00066 0.00205 -0.00212 -0.00015 1.85338 A17 1.92338 -0.00097 0.00030 0.00109 0.00112 1.92450 A18 1.93125 0.00069 0.00609 -0.01125 -0.00490 1.92635 A19 1.91234 -0.00209 -0.00274 0.00802 0.00516 1.91750 A20 1.91036 0.00127 0.00142 -0.00409 -0.00235 1.90800 A21 1.95954 0.00148 0.00332 -0.00893 -0.00594 1.95360 A22 1.85708 0.00022 0.00000 0.00169 0.00164 1.85872 A23 1.91715 0.00078 0.00037 -0.00125 -0.00060 1.91656 A24 1.90451 -0.00173 -0.00253 0.00510 0.00247 1.90698 A25 1.91664 0.00025 0.00031 -0.00145 -0.00074 1.91590 A26 1.89921 -0.00213 -0.00347 0.00563 0.00184 1.90105 A27 1.97064 0.00308 0.00531 -0.00932 -0.00414 1.96650 A28 1.85876 0.00046 0.00027 0.00103 0.00128 1.86004 A29 1.90967 -0.00260 -0.00337 0.00758 0.00401 1.91368 A30 1.90552 0.00081 0.00068 -0.00292 -0.00198 1.90354 A31 1.90682 0.00560 0.00923 0.01208 0.02079 1.92761 A32 1.96637 -0.00616 -0.01856 -0.02700 -0.04573 1.92064 A33 1.90551 0.00063 0.00034 0.01707 0.01745 1.92296 A34 1.92612 0.00049 0.00685 -0.01035 -0.00301 1.92311 A35 1.90968 -0.00179 -0.00051 0.00807 0.00685 1.91653 A36 1.84801 0.00107 0.00266 0.00091 0.00363 1.85164 A37 1.99388 -0.00517 -0.01595 -0.02803 -0.04400 1.94987 A38 1.88919 0.00299 0.00808 0.02579 0.03422 1.92342 A39 1.87634 0.00163 -0.00082 0.00850 0.00669 1.88303 A40 1.85565 0.00041 0.00170 0.00096 0.00295 1.85861 A41 1.93141 0.00195 0.00755 -0.01171 -0.00401 1.92741 A42 1.91650 -0.00181 -0.00012 0.00620 0.00545 1.92194 A43 1.90045 -0.00215 -0.00232 0.00501 0.00251 1.90296 A44 1.90709 -0.00075 -0.00277 0.00694 0.00445 1.91154 A45 1.97801 0.00508 0.00836 -0.01482 -0.00668 1.97133 A46 1.85730 0.00077 0.00053 0.00159 0.00207 1.85938 A47 1.90947 -0.00022 -0.00025 -0.00130 -0.00124 1.90823 A48 1.90763 -0.00297 -0.00400 0.00358 -0.00059 1.90704 A49 1.90585 -0.00059 -0.00112 -0.00121 -0.00232 1.90353 A50 1.91010 -0.00215 -0.00287 0.00333 0.00023 1.91032 A51 1.97830 0.00428 0.00741 -0.01448 -0.00668 1.97161 A52 1.85861 0.00063 0.00037 0.00166 0.00207 1.86069 A53 1.89712 -0.00195 -0.00237 0.00382 0.00110 1.89822 A54 1.91001 -0.00043 -0.00183 0.00782 0.00608 1.91610 A55 1.84772 0.00004 0.00091 0.02265 0.02322 1.87093 A56 1.99015 -0.00315 -0.01265 -0.02002 -0.03262 1.95753 A57 1.91107 0.00193 0.00286 0.01416 0.01702 1.92809 A58 1.93187 0.00189 0.00670 -0.01163 -0.00462 1.92724 A59 1.92497 -0.00084 0.00069 -0.00129 -0.00105 1.92391 A60 1.85873 0.00016 0.00170 -0.00355 -0.00182 1.85691 D1 -1.73060 -0.00108 -0.01336 0.04271 0.02904 -1.70157 D2 1.60937 -0.00135 -0.00698 0.04409 0.03665 1.64603 D3 1.99833 -0.00108 -0.01296 -0.02766 -0.04047 1.95786 D4 -0.94488 -0.00134 -0.00658 -0.02628 -0.03286 -0.97774 D5 3.02008 -0.00080 0.00083 0.02484 0.02568 3.04577 D6 -1.19970 -0.00141 -0.00122 0.02653 0.02483 -1.17487 D7 0.86956 -0.00104 0.00252 0.05239 0.05451 0.92407 D8 0.43715 -0.00095 -0.00702 -0.02665 -0.03371 0.40345 D9 2.50055 -0.00156 -0.00907 -0.02496 -0.03456 2.46599 D10 -1.71336 -0.00120 -0.00533 0.00091 -0.00488 -1.71825 D11 1.67781 0.00007 0.00475 -0.02466 -0.01953 1.65828 D12 -1.63829 -0.00010 -0.00055 -0.02524 -0.02539 -1.66368 D13 -2.02931 -0.00055 0.00388 0.04271 0.04635 -1.98295 D14 0.93778 -0.00072 -0.00143 0.04213 0.04049 0.97827 D15 -0.36100 0.00035 -0.00037 -0.05138 -0.05151 -0.41251 D16 -2.50842 -0.00009 -0.00319 -0.02827 -0.03115 -2.53958 D17 1.72682 0.00191 0.00468 -0.02410 -0.01899 1.70783 D18 2.24280 0.00038 0.00755 -0.00347 0.00432 2.24712 D19 0.09538 -0.00007 0.00473 0.01964 0.02467 0.12005 D20 -1.95256 0.00194 0.01261 0.02381 0.03684 -1.91572 D21 0.01014 0.00019 0.00111 0.03910 0.04018 0.05031 D22 2.92608 -0.00208 -0.00561 0.02786 0.02193 2.94801 D23 -2.93785 0.00248 0.00662 0.04780 0.05467 -2.88318 D24 -0.02190 0.00021 -0.00010 0.03655 0.03642 0.01452 D25 1.69993 0.00261 0.00943 -0.00201 0.00761 1.70754 D26 -2.51707 0.00113 0.00111 -0.00853 -0.00711 -2.52418 D27 -0.39987 0.00154 0.00564 -0.01678 -0.01105 -0.41091 D28 -1.66298 0.00055 0.00627 -0.00536 0.00092 -1.66206 D29 0.40319 -0.00093 -0.00205 -0.01188 -0.01380 0.38939 D30 2.52040 -0.00053 0.00248 -0.02012 -0.01774 2.50267 D31 0.87979 -0.00194 -0.00389 0.01007 0.00615 0.88594 D32 3.00780 -0.00148 -0.00260 -0.00088 -0.00369 3.00411 D33 -1.19520 -0.00197 -0.00670 -0.00848 -0.01550 -1.21070 D34 -2.00728 0.00002 -0.00003 0.01586 0.01595 -1.99133 D35 0.12072 0.00049 0.00126 0.00492 0.00611 0.12683 D36 2.20091 0.00000 -0.00284 -0.00268 -0.00570 2.19521 D37 -2.72136 0.00246 0.00527 0.00697 0.01251 -2.70886 D38 1.53161 0.00266 0.00602 0.00270 0.00894 1.54056 D39 -0.58614 0.00299 0.00605 0.00500 0.01135 -0.57479 D40 1.45291 0.00046 0.00348 -0.00941 -0.00588 1.44702 D41 -0.57730 0.00065 0.00424 -0.01368 -0.00945 -0.58675 D42 -2.69505 0.00098 0.00427 -0.01137 -0.00704 -2.70209 D43 -0.59180 -0.00018 -0.00288 -0.00065 -0.00342 -0.59522 D44 -2.62201 0.00002 -0.00213 -0.00492 -0.00699 -2.62900 D45 1.54342 0.00034 -0.00209 -0.00261 -0.00458 1.53885 D46 -3.04538 0.00217 0.00440 -0.01192 -0.00726 -3.05264 D47 -1.01709 0.00165 0.00292 -0.00828 -0.00508 -1.02217 D48 1.10147 0.00321 0.00483 -0.01416 -0.00901 1.09245 D49 -0.91288 0.00107 0.00343 -0.00865 -0.00515 -0.91803 D50 1.11541 0.00055 0.00195 -0.00501 -0.00297 1.11243 D51 -3.04922 0.00211 0.00386 -0.01089 -0.00690 -3.05613 D52 1.11671 0.00079 0.00217 -0.00440 -0.00209 1.11462 D53 -3.13819 0.00026 0.00069 -0.00076 0.00008 -3.13810 D54 -1.01963 0.00182 0.00261 -0.00663 -0.00385 -1.02348 D55 -0.57873 0.00354 0.00955 0.02165 0.03188 -0.54685 D56 1.59247 -0.00005 -0.00290 -0.01115 -0.01371 1.57876 D57 -2.66397 0.00048 0.00392 -0.01126 -0.00702 -2.67099 D58 -2.71897 0.00300 0.00793 0.02442 0.03278 -2.68619 D59 -0.54778 -0.00060 -0.00452 -0.00838 -0.01281 -0.56058 D60 1.47897 -0.00007 0.00231 -0.00849 -0.00612 1.47285 D61 1.53626 0.00345 0.00912 0.02058 0.03011 1.56636 D62 -2.57574 -0.00015 -0.00333 -0.01222 -0.01548 -2.59121 D63 -0.54898 0.00038 0.00349 -0.01233 -0.00879 -0.55778 D64 1.23154 -0.00297 -0.00890 -0.03628 -0.04548 1.18606 D65 -3.02969 -0.00366 -0.01109 -0.02779 -0.03912 -3.06881 D66 -0.89785 -0.00455 -0.01251 -0.02826 -0.04122 -0.93906 D67 -0.95683 0.00112 0.00670 0.00068 0.00732 -0.94951 D68 1.06513 0.00043 0.00450 0.00917 0.01367 1.07880 D69 -3.08621 -0.00047 0.00308 0.00870 0.01158 -3.07464 D70 -3.00005 0.00055 0.00021 0.00273 0.00280 -2.99725 D71 -0.97809 -0.00014 -0.00198 0.01122 0.00915 -0.96894 D72 1.15376 -0.00103 -0.00341 0.01075 0.00705 1.16081 D73 -1.16479 -0.00075 -0.00033 -0.00089 -0.00142 -1.16621 D74 3.09018 0.00003 0.00147 -0.00407 -0.00273 3.08745 D75 0.95286 -0.00080 0.00080 -0.00658 -0.00611 0.94676 D76 2.99405 -0.00128 -0.00283 0.00371 0.00077 2.99482 D77 0.96583 -0.00050 -0.00103 0.00053 -0.00053 0.96530 D78 -1.17148 -0.00133 -0.00170 -0.00198 -0.00391 -1.17539 D79 0.96675 -0.00041 -0.00107 0.00051 -0.00069 0.96606 D80 -1.06147 0.00038 0.00074 -0.00267 -0.00199 -1.06346 D81 3.08440 -0.00045 0.00007 -0.00518 -0.00537 3.07903 D82 -0.83828 -0.00240 -0.00679 -0.00566 -0.01264 -0.85091 D83 -3.00322 0.00031 0.00409 0.01114 0.01518 -2.98804 D84 1.22750 -0.00053 -0.00251 0.02347 0.02088 1.24838 D85 1.28427 -0.00171 -0.00499 -0.01407 -0.01921 1.26507 D86 -0.88067 0.00100 0.00589 0.00273 0.00861 -0.87206 D87 -2.93313 0.00016 -0.00071 0.01507 0.01431 -2.91882 D88 -2.97563 -0.00227 -0.00688 -0.00568 -0.01275 -2.98838 D89 1.14261 0.00044 0.00400 0.01112 0.01507 1.15767 D90 -0.90986 -0.00040 -0.00260 0.02346 0.02077 -0.88909 Item Value Threshold Converged? Maximum Force 0.074221 0.000450 NO RMS Force 0.010007 0.000300 NO Maximum Displacement 0.193886 0.001800 NO RMS Displacement 0.058117 0.001200 NO Predicted change in Energy=-2.231267D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085973 -0.906174 -1.021618 2 6 0 1.113897 -0.916216 -1.043326 3 6 0 0.666299 0.439297 -0.723968 4 6 0 -0.620200 0.454183 -0.751177 5 1 0 -1.358323 -1.221443 -2.017553 6 1 0 1.382333 -1.188267 -2.054247 7 6 0 1.643450 1.438227 -0.219013 8 1 0 2.001013 2.093845 -1.035876 9 1 0 1.165955 2.103194 0.523138 10 6 0 2.832818 0.682234 0.421308 11 1 0 3.328467 1.326672 1.168623 12 1 0 3.589015 0.463907 -0.356187 13 6 0 2.388210 -0.635424 1.081518 14 1 0 3.243642 -1.098695 1.604042 15 1 0 1.629260 -0.410884 1.855712 16 6 0 1.792991 -1.639555 0.066747 17 1 0 2.587155 -2.289398 -0.335809 18 1 0 1.076068 -2.312258 0.580051 19 6 0 -1.792274 -1.530536 0.131037 20 1 0 -2.214043 -2.511448 -0.132919 21 1 0 -1.081863 -1.707249 0.966076 22 6 0 -2.912727 -0.564638 0.581316 23 1 0 -3.687399 -0.517849 -0.207508 24 1 0 -3.407024 -0.967540 1.484127 25 6 0 -2.398668 0.854809 0.874963 26 1 0 -1.739191 0.823933 1.763795 27 1 0 -3.250671 1.508004 1.136364 28 6 0 -1.610819 1.469241 -0.308822 29 1 0 -1.130773 2.412662 -0.002800 30 1 0 -2.301505 1.724139 -1.137982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.229203 1.462789 0.000000 4 C 1.463097 2.229447 1.286873 0.000000 5 H 1.079563 2.674724 2.920704 2.226265 0.000000 6 H 2.690435 1.080755 2.220657 2.899272 2.741102 7 C 3.686481 2.550161 1.485821 2.525005 4.395364 8 H 4.304625 3.138072 2.148552 3.104884 4.820784 9 H 4.063711 3.401964 2.138570 2.744716 4.886747 10 C 4.467885 2.766747 2.462616 3.653773 5.209385 11 H 5.410179 3.850661 3.384741 4.476476 6.213743 12 H 4.916852 2.916009 2.945867 4.227718 5.484222 13 C 4.070189 2.493528 2.716576 3.687349 4.897363 14 H 5.067221 3.402598 3.798388 4.784116 5.857397 15 H 3.987083 2.987538 2.881814 3.550251 4.958310 16 C 3.163988 1.488842 2.493249 3.297912 3.801302 17 H 3.984409 2.134643 3.359485 4.241096 4.419908 18 H 3.035925 2.141429 3.072366 3.507519 3.723396 19 C 1.489061 3.194112 3.264331 2.468029 2.213660 20 H 2.153888 3.801156 4.165646 3.423090 2.438896 21 H 2.143051 3.079739 3.243452 2.798906 3.035536 22 C 2.454195 4.356233 3.939680 2.840636 3.098659 23 H 2.753359 4.889757 4.487487 3.263147 3.032475 24 H 3.416109 5.179708 4.842193 3.845031 4.064899 25 C 2.901938 4.376583 3.481846 2.442904 3.709419 26 H 3.343425 4.364420 3.481852 2.777398 4.315926 27 H 3.895004 5.447692 4.466052 3.404810 4.580181 28 C 2.534982 3.695129 2.533455 1.485714 3.197389 29 H 3.471983 4.147610 2.764728 2.157868 4.161457 30 H 2.899932 4.318033 3.260382 2.142241 3.215540 6 7 8 9 10 6 H 0.000000 7 C 3.214769 0.000000 8 H 3.491720 1.106776 0.000000 9 H 4.186102 1.104975 1.768596 0.000000 10 C 3.425063 1.547944 2.192700 2.192698 0.000000 11 H 4.527610 2.185694 2.685238 2.386649 1.104286 12 H 3.237674 2.180215 2.374958 3.054782 1.106346 13 C 3.339229 2.558530 3.475945 3.050529 1.539408 14 H 4.105554 3.510002 4.324998 3.967018 2.177004 15 H 3.994131 2.779190 3.843586 2.882880 2.168173 16 C 2.207015 3.094634 3.898375 3.822255 2.568591 17 H 2.370045 3.847000 4.477330 4.696005 3.076390 18 H 2.880396 3.876411 4.783355 4.416734 3.475393 19 C 3.869205 4.554151 5.374649 4.702006 5.135376 20 H 4.286751 5.521557 6.307991 5.757579 5.998131 21 H 3.932424 4.327330 5.287746 4.446162 4.618563 22 C 5.077662 5.040907 5.816157 4.874050 5.881461 23 H 5.437103 5.678407 6.313886 5.564059 6.659491 24 H 5.958755 5.847707 6.705919 5.591515 6.541174 25 C 5.201001 4.227988 4.954161 3.793256 5.253954 26 H 5.326379 3.968771 4.841483 3.408169 4.767138 27 H 6.238158 5.078813 5.713320 4.498543 6.180780 28 C 4.366672 3.255655 3.736852 2.967242 4.571474 29 H 4.846734 2.948319 3.313152 2.376414 4.345607 30 H 4.784592 4.060655 4.319580 3.863454 5.466097 11 12 13 14 15 11 H 0.000000 12 H 1.771241 0.000000 13 C 2.177497 2.171971 0.000000 14 H 2.465602 2.530515 1.104271 0.000000 15 H 2.525569 3.081947 1.107159 1.772753 0.000000 16 C 3.517147 2.798058 1.546714 2.181787 2.176427 17 H 3.986079 2.929988 2.187242 2.368918 3.041241 18 H 4.319900 3.859863 2.187455 2.686945 2.355537 19 C 5.955016 5.759641 4.379622 5.264664 3.991870 20 H 6.866192 6.525187 5.116157 5.899088 4.810198 21 H 5.356931 5.317838 3.633668 4.414446 3.134039 22 C 6.547862 6.649020 5.324956 6.263551 4.719892 23 H 7.383655 7.343850 6.211959 7.187380 5.703962 24 H 7.122485 7.374303 5.818688 6.653040 5.080560 25 C 5.754040 6.125429 5.017735 6.015264 4.334519 26 H 5.127195 5.745756 4.430651 5.343280 3.588828 27 H 6.581716 7.078075 6.032767 7.013538 5.292762 28 C 5.157491 5.296339 4.728097 5.815423 4.326453 29 H 4.736711 5.118488 4.780148 5.834988 4.363974 30 H 6.097130 6.074340 5.699750 6.799687 5.382513 16 17 18 19 20 16 C 0.000000 17 H 1.102291 0.000000 18 H 1.109049 1.767118 0.000000 19 C 3.587498 4.469141 3.006674 0.000000 20 H 4.105653 4.810611 3.372363 1.099886 0.000000 21 H 3.012999 3.936433 2.274141 1.110497 1.770977 22 C 4.854277 5.836491 4.354844 1.546326 2.188232 23 H 5.600724 6.521110 5.150802 2.175234 2.480076 24 H 5.431456 6.402317 4.766941 2.180650 2.534106 25 C 4.944195 6.017511 4.710741 2.571188 3.518749 26 H 4.628720 5.728738 4.377514 2.865701 3.866236 27 H 6.040673 7.118130 5.798669 3.517148 4.340700 28 C 4.625104 5.634810 4.723261 3.037279 4.029976 29 H 4.997369 6.003604 5.247355 4.000538 5.043537 30 H 5.434216 6.375811 5.536437 3.530246 4.354079 21 22 23 24 25 21 H 0.000000 22 C 2.192182 0.000000 23 H 3.095284 1.106593 0.000000 24 H 2.494377 1.105318 1.772699 0.000000 25 C 2.882085 1.537958 2.171810 2.169981 0.000000 26 H 2.734102 2.168773 3.079274 2.463586 1.107198 27 H 3.882084 2.172126 2.469980 2.504736 1.104945 28 C 3.463416 2.573709 2.875930 3.518369 1.549059 29 H 4.232585 3.518646 3.894372 4.337976 2.192016 30 H 4.205830 2.927128 2.795173 3.916984 2.194795 26 27 28 29 30 26 H 0.000000 27 H 1.773752 0.000000 28 C 2.174545 2.186134 0.000000 29 H 2.452568 2.571006 1.101878 0.000000 30 H 3.089802 2.473920 1.108840 1.770117 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077729 -0.860303 -0.985152 2 6 0 1.122193 -0.855647 -1.003061 3 6 0 0.664724 0.503850 -0.716284 4 6 0 -0.621796 0.509202 -0.745915 5 1 0 -1.346134 -1.200692 -1.973864 6 1 0 1.394291 -1.149444 -2.006892 7 6 0 1.634088 1.521063 -0.233300 8 1 0 1.988590 2.159822 -1.064726 9 1 0 1.150715 2.199918 0.492288 10 6 0 2.827481 0.788516 0.426486 11 1 0 3.317360 1.453694 1.159292 12 1 0 3.586543 0.557268 -0.344455 13 6 0 2.390765 -0.516356 1.116677 14 1 0 3.248429 -0.961336 1.651298 15 1 0 1.628914 -0.278992 1.884168 16 6 0 1.804265 -1.548073 0.124758 17 1 0 2.603592 -2.201664 -0.261172 18 1 0 1.091070 -2.213506 0.652527 19 6 0 -1.781773 -1.462359 0.180675 20 1 0 -2.196321 -2.452077 -0.060900 21 1 0 -1.071651 -1.614548 1.020776 22 6 0 -2.909636 -0.493945 0.606380 23 1 0 -3.683206 -0.471003 -0.184576 24 1 0 -3.402757 -0.878994 1.517586 25 6 0 -2.405866 0.935510 0.867509 26 1 0 -1.747774 0.930023 1.757887 27 1 0 -3.262801 1.588746 1.112151 28 6 0 -1.620152 1.527473 -0.329076 29 1 0 -1.147146 2.481099 -0.044473 30 1 0 -2.311098 1.758098 -1.165098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6704520 0.7038449 0.6105018 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4549130077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006960 0.001410 -0.002798 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.807582495636E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052520789 -0.023628564 -0.012880635 2 6 -0.053695989 -0.023433071 -0.006838325 3 6 0.077418575 0.020297275 0.004159018 4 6 -0.077968210 0.022226244 0.002222297 5 1 0.000666199 0.001531987 0.000055245 6 1 -0.002290645 0.001288774 0.000040259 7 6 0.009913609 0.001631004 0.000568026 8 1 0.000279856 0.000143147 0.000071183 9 1 -0.000159185 0.000844274 0.000935040 10 6 0.000015069 0.001205199 -0.000291824 11 1 -0.000091095 0.000055531 -0.000176672 12 1 0.000126703 0.000131911 -0.000021699 13 6 0.000400006 -0.000598572 0.001542831 14 1 -0.000065206 -0.000026837 0.000070513 15 1 0.000044299 -0.000101890 0.000240095 16 6 0.000689644 0.000169510 0.003110024 17 1 0.002094041 -0.002006924 0.000016235 18 1 0.000312531 -0.000387929 0.000736962 19 6 0.001143893 -0.000096260 0.003026103 20 1 -0.001101317 -0.002377223 0.000166835 21 1 -0.000578806 -0.000136013 0.000445365 22 6 -0.001274520 -0.000549102 0.000675661 23 1 -0.000250302 -0.000244109 -0.000069768 24 1 -0.000174384 -0.000418594 -0.000225458 25 6 0.000629985 0.001786416 -0.000105071 26 1 0.000077644 0.000441222 0.000111002 27 1 0.000398043 0.000319429 -0.000127645 28 6 -0.009648970 0.000625067 0.001585691 29 1 0.000388212 0.001349065 0.000484027 30 1 0.000179531 -0.000040963 0.000474687 ------------------------------------------------------------------- Cartesian Forces: Max 0.077968210 RMS 0.014989843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080303519 RMS 0.008184124 Search for a local minimum. Step number 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.57D-02 DEPred=-2.23D-02 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 8.4853D-01 1.2833D+00 Trust test= 7.04D-01 RLast= 4.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00378 0.00443 0.00453 0.00465 Eigenvalues --- 0.01003 0.01085 0.01434 0.01456 0.01983 Eigenvalues --- 0.02182 0.02812 0.02852 0.03530 0.03793 Eigenvalues --- 0.04090 0.04221 0.04266 0.04536 0.04787 Eigenvalues --- 0.04791 0.05134 0.05165 0.05672 0.05953 Eigenvalues --- 0.05967 0.06027 0.07394 0.07455 0.08095 Eigenvalues --- 0.08159 0.08276 0.08322 0.08325 0.08488 Eigenvalues --- 0.08531 0.08689 0.08911 0.09011 0.10727 Eigenvalues --- 0.11321 0.12200 0.12232 0.13844 0.14243 Eigenvalues --- 0.16393 0.16761 0.18585 0.20178 0.22349 Eigenvalues --- 0.22764 0.24350 0.26041 0.26388 0.26724 Eigenvalues --- 0.27118 0.27286 0.27664 0.27890 0.27912 Eigenvalues --- 0.29165 0.29429 0.32596 0.32609 0.32822 Eigenvalues --- 0.32853 0.32883 0.32889 0.32890 0.32904 Eigenvalues --- 0.32948 0.32961 0.33107 0.33135 0.33153 Eigenvalues --- 0.33162 0.33210 0.33223 0.36419 0.36611 Eigenvalues --- 0.43070 0.58912 0.592241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.35231616D-02 EMin= 2.60753449D-03 Quartic linear search produced a step of -0.25820. Iteration 1 RMS(Cart)= 0.07730311 RMS(Int)= 0.00167946 Iteration 2 RMS(Cart)= 0.00287144 RMS(Int)= 0.00012610 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00012609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012609 Iteration 1 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.04525 0.00000 0.00000 0.00000 4.15740 R2 2.76485 0.01897 -0.03354 0.09605 0.06251 2.82736 R3 2.04008 -0.00067 0.00099 -0.00194 -0.00095 2.03913 R4 2.81392 0.00396 0.01830 -0.02711 -0.00880 2.80512 R5 2.76427 0.01807 -0.03398 0.09683 0.06294 2.82721 R6 2.04233 -0.00093 0.00099 -0.00249 -0.00150 2.04083 R7 2.81350 0.00519 0.01942 -0.02415 -0.00483 2.80868 R8 2.43184 0.08030 0.06939 0.06481 0.13417 2.56601 R9 2.80779 0.00716 0.00920 -0.00011 0.00903 2.81683 R10 2.80759 0.00563 0.00838 -0.00240 0.00594 2.81353 R11 2.09150 0.00012 -0.00041 0.00077 0.00036 2.09186 R12 2.08810 0.00120 0.00016 0.00190 0.00206 2.09016 R13 2.92519 0.00113 -0.00017 0.00038 0.00017 2.92536 R14 2.08680 -0.00013 0.00003 -0.00032 -0.00029 2.08651 R15 2.09069 0.00008 0.00013 -0.00007 0.00006 2.09075 R16 2.90906 0.00348 0.00088 0.00211 0.00315 2.91221 R17 2.08677 -0.00001 -0.00001 0.00002 0.00001 2.08678 R18 2.09223 0.00012 0.00001 0.00023 0.00025 2.09247 R19 2.92287 0.00321 0.00079 0.00220 0.00293 2.92579 R20 2.08303 0.00269 0.00094 0.00352 0.00446 2.08749 R21 2.09580 0.00037 -0.00028 0.00106 0.00079 2.09659 R22 2.07848 0.00250 0.00096 0.00309 0.00405 2.08253 R23 2.09853 -0.00001 -0.00050 0.00078 0.00028 2.09882 R24 2.92213 0.00376 0.00043 0.00446 0.00494 2.92707 R25 2.09116 0.00021 0.00005 0.00036 0.00041 2.09157 R26 2.08875 0.00005 -0.00016 0.00039 0.00023 2.08898 R27 2.90632 0.00463 0.00250 0.00383 0.00633 2.91265 R28 2.09230 0.00012 0.00004 0.00019 0.00023 2.09253 R29 2.08804 -0.00015 -0.00004 -0.00024 -0.00028 2.08776 R30 2.92730 0.00004 -0.00098 0.00143 0.00044 2.92773 R31 2.08225 0.00146 0.00044 0.00188 0.00232 2.08457 R32 2.09540 -0.00048 -0.00077 0.00026 -0.00051 2.09490 A1 2.12042 0.00044 -0.00305 0.00904 0.00609 2.12650 A2 1.97989 -0.00436 0.00405 -0.01901 -0.01489 1.96499 A3 2.06236 0.00291 -0.00921 0.02946 0.02030 2.08267 A4 2.11003 0.00045 -0.00204 0.00349 0.00144 2.11147 A5 2.01197 -0.00456 0.00331 -0.01038 -0.00690 2.00507 A6 2.05085 0.00302 -0.00862 0.02745 0.01865 2.06951 A7 1.88810 -0.02674 -0.00993 -0.02466 -0.03457 1.85352 A8 2.08974 0.00224 0.01285 -0.02720 -0.01429 2.07545 A9 2.28745 0.02446 -0.00251 0.04647 0.04365 2.33111 A10 1.88747 -0.02537 -0.00907 -0.02036 -0.02940 1.85807 A11 2.06918 0.00240 0.01278 -0.02598 -0.01326 2.05592 A12 2.30255 0.02332 -0.00309 0.04612 0.04310 2.34565 A13 1.93895 0.00072 -0.00032 0.00066 0.00029 1.93924 A14 1.92693 0.00065 0.00618 -0.01291 -0.00657 1.92037 A15 1.89393 -0.00155 -0.00667 0.01677 0.00996 1.90390 A16 1.85338 -0.00023 0.00004 -0.00130 -0.00127 1.85210 A17 1.92450 0.00080 -0.00029 -0.00003 -0.00007 1.92444 A18 1.92635 -0.00035 0.00127 -0.00389 -0.00280 1.92355 A19 1.91750 -0.00121 -0.00133 0.00038 -0.00089 1.91661 A20 1.90800 0.00043 0.00061 -0.00185 -0.00126 1.90674 A21 1.95360 0.00111 0.00153 0.00116 0.00260 1.95621 A22 1.85872 0.00013 -0.00042 0.00018 -0.00025 1.85847 A23 1.91656 -0.00012 0.00015 -0.00210 -0.00203 1.91453 A24 1.90698 -0.00037 -0.00064 0.00220 0.00170 1.90868 A25 1.91590 -0.00029 0.00019 -0.00083 -0.00071 1.91519 A26 1.90105 -0.00174 -0.00048 -0.00014 -0.00062 1.90043 A27 1.96650 0.00354 0.00107 0.00256 0.00376 1.97026 A28 1.86004 0.00045 -0.00033 -0.00066 -0.00097 1.85907 A29 1.91368 -0.00188 -0.00104 0.00114 0.00009 1.91377 A30 1.90354 -0.00024 0.00051 -0.00227 -0.00183 1.90171 A31 1.92761 0.00081 -0.00537 0.01501 0.00958 1.93719 A32 1.92064 -0.00033 0.01181 -0.02454 -0.01267 1.90797 A33 1.92296 0.00095 -0.00451 0.01367 0.00922 1.93217 A34 1.92311 -0.00038 0.00078 -0.00437 -0.00367 1.91945 A35 1.91653 -0.00099 -0.00177 0.00066 -0.00096 1.91557 A36 1.85164 -0.00010 -0.00094 -0.00114 -0.00211 1.84953 A37 1.94987 0.00009 0.01136 -0.02370 -0.01237 1.93750 A38 1.92342 0.00088 -0.00884 0.02532 0.01650 1.93991 A39 1.88303 -0.00018 -0.00173 -0.00027 -0.00193 1.88110 A40 1.85861 -0.00020 -0.00076 0.00044 -0.00036 1.85824 A41 1.92741 0.00018 0.00103 -0.00446 -0.00342 1.92398 A42 1.92194 -0.00077 -0.00141 0.00308 0.00174 1.92368 A43 1.90296 -0.00052 -0.00065 -0.00016 -0.00078 1.90218 A44 1.91154 -0.00116 -0.00115 -0.00030 -0.00146 1.91008 A45 1.97133 0.00231 0.00172 0.00064 0.00233 1.97366 A46 1.85938 0.00021 -0.00054 -0.00054 -0.00108 1.85829 A47 1.90823 -0.00021 0.00032 -0.00117 -0.00084 1.90739 A48 1.90704 -0.00074 0.00015 0.00146 0.00163 1.90867 A49 1.90353 -0.00142 0.00060 -0.00056 0.00002 1.90355 A50 1.91032 0.00003 -0.00006 0.00197 0.00195 1.91228 A51 1.97161 0.00325 0.00173 -0.00014 0.00155 1.97317 A52 1.86069 0.00040 -0.00054 -0.00008 -0.00062 1.86007 A53 1.89822 -0.00081 -0.00028 -0.00108 -0.00133 1.89689 A54 1.91610 -0.00161 -0.00157 -0.00015 -0.00172 1.91437 A55 1.87093 -0.00297 -0.00599 0.00898 0.00290 1.87383 A56 1.95753 0.00187 0.00842 -0.01822 -0.00976 1.94778 A57 1.92809 0.00020 -0.00439 0.01211 0.00774 1.93582 A58 1.92724 0.00009 0.00119 -0.00330 -0.00214 1.92510 A59 1.92391 0.00136 0.00027 0.00183 0.00222 1.92613 A60 1.85691 -0.00045 0.00047 -0.00136 -0.00091 1.85600 D1 -1.70157 0.00249 -0.00750 0.02396 0.01655 -1.68502 D2 1.64603 -0.00197 -0.00946 0.01837 0.00886 1.65489 D3 1.95786 0.00372 0.01045 -0.02277 -0.01221 1.94565 D4 -0.97774 -0.00075 0.00848 -0.02835 -0.01989 -0.99763 D5 3.04577 -0.00135 -0.00663 0.01706 0.01039 3.05616 D6 -1.17487 -0.00097 -0.00641 0.01909 0.01270 -1.16217 D7 0.92407 -0.00151 -0.01407 0.03757 0.02346 0.94754 D8 0.40345 0.00053 0.00870 -0.02208 -0.01338 0.39007 D9 2.46599 0.00090 0.00892 -0.02005 -0.01106 2.45493 D10 -1.71825 0.00037 0.00126 -0.00158 -0.00030 -1.71855 D11 1.65828 -0.00312 0.00504 -0.02443 -0.02015 1.63813 D12 -1.66368 -0.00065 0.00656 -0.04558 -0.03858 -1.70225 D13 -1.98295 -0.00460 -0.01197 0.02638 0.01352 -1.96943 D14 0.97827 -0.00213 -0.01045 0.00523 -0.00490 0.97337 D15 -0.41251 0.00134 0.01330 -0.02650 -0.01336 -0.42587 D16 -2.53958 0.00150 0.00804 -0.01460 -0.00660 -2.54618 D17 1.70783 0.00126 0.00490 -0.00673 -0.00190 1.70594 D18 2.24712 -0.00076 -0.00111 0.01581 0.01453 2.26165 D19 0.12005 -0.00060 -0.00637 0.02771 0.02129 0.14134 D20 -1.91572 -0.00084 -0.00951 0.03558 0.02600 -1.88973 D21 0.05031 -0.00373 -0.01037 -0.08192 -0.09238 -0.04206 D22 2.94801 -0.00330 -0.00566 -0.08910 -0.09489 2.85313 D23 -2.88318 -0.00236 -0.01411 -0.04560 -0.05959 -2.94277 D24 0.01452 -0.00193 -0.00940 -0.05278 -0.06210 -0.04758 D25 1.70754 0.00136 -0.00197 0.01973 0.01778 1.72532 D26 -2.52418 0.00194 0.00184 0.01041 0.01227 -2.51191 D27 -0.41091 0.00093 0.00285 0.00835 0.01108 -0.39983 D28 -1.66206 -0.00247 -0.00024 -0.01846 -0.01901 -1.68107 D29 0.38939 -0.00190 0.00356 -0.02778 -0.02451 0.36488 D30 2.50267 -0.00291 0.00458 -0.02984 -0.02570 2.47696 D31 0.88594 -0.00019 -0.00159 0.00733 0.00571 0.89166 D32 3.00411 -0.00092 0.00095 -0.00191 -0.00095 3.00316 D33 -1.21070 -0.00013 0.00400 -0.00733 -0.00329 -1.21399 D34 -1.99133 0.00195 -0.00412 0.01312 0.00901 -1.98232 D35 0.12683 0.00122 -0.00158 0.00388 0.00235 0.12918 D36 2.19521 0.00201 0.00147 -0.00154 0.00000 2.19522 D37 -2.70886 0.00033 -0.00323 0.00220 -0.00109 -2.70995 D38 1.54056 0.00063 -0.00231 0.00283 0.00045 1.54100 D39 -0.57479 0.00008 -0.00293 0.00057 -0.00254 -0.57732 D40 1.44702 -0.00007 0.00152 -0.00938 -0.00788 1.43915 D41 -0.58675 0.00023 0.00244 -0.00875 -0.00634 -0.59309 D42 -2.70209 -0.00032 0.00182 -0.01101 -0.00932 -2.71142 D43 -0.59522 -0.00006 0.00088 -0.00542 -0.00459 -0.59981 D44 -2.62900 0.00023 0.00180 -0.00479 -0.00305 -2.63205 D45 1.53885 -0.00032 0.00118 -0.00705 -0.00603 1.53281 D46 -3.05264 0.00137 0.00187 -0.00415 -0.00226 -3.05490 D47 -1.02217 0.00076 0.00131 -0.00549 -0.00418 -1.02636 D48 1.09245 0.00155 0.00233 -0.00678 -0.00447 1.08798 D49 -0.91803 0.00049 0.00133 -0.00436 -0.00306 -0.92109 D50 1.11243 -0.00012 0.00077 -0.00570 -0.00498 1.10745 D51 -3.05613 0.00067 0.00178 -0.00699 -0.00527 -3.06139 D52 1.11462 0.00036 0.00054 -0.00407 -0.00354 1.11108 D53 -3.13810 -0.00025 -0.00002 -0.00541 -0.00546 3.13962 D54 -1.02348 0.00054 0.00099 -0.00670 -0.00575 -1.02923 D55 -0.54685 0.00125 -0.00823 0.02489 0.01664 -0.53021 D56 1.57876 0.00112 0.00354 0.00110 0.00459 1.58335 D57 -2.67099 0.00019 0.00181 -0.00247 -0.00067 -2.67165 D58 -2.68619 0.00055 -0.00846 0.02337 0.01488 -2.67131 D59 -0.56058 0.00041 0.00331 -0.00042 0.00284 -0.55775 D60 1.47285 -0.00051 0.00158 -0.00399 -0.00242 1.47043 D61 1.56636 0.00120 -0.00777 0.02482 0.01704 1.58340 D62 -2.59121 0.00107 0.00400 0.00102 0.00499 -2.58622 D63 -0.55778 0.00014 0.00227 -0.00254 -0.00026 -0.55804 D64 1.18606 0.00008 0.01174 -0.03063 -0.01887 1.16719 D65 -3.06881 -0.00060 0.01010 -0.03154 -0.02142 -3.09023 D66 -0.93906 -0.00082 0.01064 -0.02945 -0.01879 -0.95785 D67 -0.94951 -0.00002 -0.00189 0.00153 -0.00036 -0.94987 D68 1.07880 -0.00071 -0.00353 0.00062 -0.00291 1.07589 D69 -3.07464 -0.00092 -0.00299 0.00271 -0.00029 -3.07492 D70 -2.99725 0.00059 -0.00072 0.00182 0.00110 -2.99615 D71 -0.96894 -0.00010 -0.00236 0.00091 -0.00145 -0.97039 D72 1.16081 -0.00031 -0.00182 0.00300 0.00117 1.16198 D73 -1.16621 0.00046 0.00037 -0.00105 -0.00066 -1.16687 D74 3.08745 0.00077 0.00070 -0.00175 -0.00102 3.08642 D75 0.94676 0.00057 0.00158 -0.00290 -0.00131 0.94545 D76 2.99482 -0.00028 -0.00020 -0.00044 -0.00062 2.99420 D77 0.96530 0.00003 0.00014 -0.00113 -0.00099 0.96431 D78 -1.17539 -0.00017 0.00101 -0.00229 -0.00127 -1.17667 D79 0.96606 0.00000 0.00018 0.00005 0.00023 0.96629 D80 -1.06346 0.00031 0.00051 -0.00065 -0.00013 -1.06360 D81 3.07903 0.00011 0.00139 -0.00180 -0.00042 3.07861 D82 -0.85091 0.00144 0.00326 -0.00261 0.00072 -0.85020 D83 -2.98804 0.00099 -0.00392 0.01599 0.01211 -2.97593 D84 1.24838 0.00066 -0.00539 0.01855 0.01318 1.26157 D85 1.26507 0.00120 0.00496 -0.00417 0.00083 1.26589 D86 -0.87206 0.00074 -0.00222 0.01443 0.01222 -0.85984 D87 -2.91882 0.00041 -0.00370 0.01699 0.01329 -2.90553 D88 -2.98838 0.00032 0.00329 -0.00495 -0.00162 -2.99000 D89 1.15767 -0.00014 -0.00389 0.01365 0.00978 1.16745 D90 -0.88909 -0.00047 -0.00536 0.01621 0.01084 -0.87824 Item Value Threshold Converged? Maximum Force 0.085233 0.000450 NO RMS Force 0.007403 0.000300 NO Maximum Displacement 0.276699 0.001800 NO RMS Displacement 0.078316 0.001200 NO Predicted change in Energy=-9.717339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107294 -0.862964 -1.072417 2 6 0 1.090458 -0.924932 -0.994645 3 6 0 0.701414 0.495013 -0.728756 4 6 0 -0.656089 0.524412 -0.740544 5 1 0 -1.366362 -1.151740 -2.079326 6 1 0 1.306782 -1.263641 -1.997039 7 6 0 1.745735 1.454600 -0.269978 8 1 0 2.123481 2.065512 -1.112278 9 1 0 1.312378 2.167465 0.456248 10 6 0 2.906560 0.665444 0.382811 11 1 0 3.444886 1.313504 1.096485 12 1 0 3.638321 0.381412 -0.396880 13 6 0 2.411077 -0.602753 1.104672 14 1 0 3.253753 -1.086235 1.629616 15 1 0 1.681265 -0.309521 1.884080 16 6 0 1.742756 -1.618779 0.146467 17 1 0 2.497949 -2.326524 -0.239585 18 1 0 1.006474 -2.232641 0.705015 19 6 0 -1.774717 -1.534238 0.070996 20 1 0 -2.172904 -2.517960 -0.225998 21 1 0 -1.058806 -1.721339 0.899248 22 6 0 -2.923805 -0.614766 0.554086 23 1 0 -3.699387 -0.563423 -0.233865 24 1 0 -3.407015 -1.064696 1.440689 25 6 0 -2.452290 0.811780 0.897982 26 1 0 -1.792883 0.770410 1.786593 27 1 0 -3.322578 1.431209 1.179912 28 6 0 -1.681208 1.491821 -0.261014 29 1 0 -1.221069 2.432584 0.085518 30 1 0 -2.377763 1.767761 -1.078081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.287712 1.496093 0.000000 4 C 1.496174 2.283767 1.357873 0.000000 5 H 1.079062 2.695170 2.968423 2.259715 0.000000 6 H 2.615957 1.079960 2.251194 2.937478 2.676751 7 C 3.762284 2.572295 1.490601 2.618290 4.444310 8 H 4.360673 3.166028 2.153098 3.199873 4.844058 9 H 4.168348 3.423048 2.138833 2.829629 4.962047 10 C 4.534836 2.779372 2.475338 3.738219 5.255677 11 H 5.492130 3.863516 3.395301 4.562383 6.269874 12 H 4.952341 2.924973 2.957781 4.310512 5.498003 13 C 4.145644 2.500993 2.736694 3.752710 4.970742 14 H 5.135130 3.404792 3.817945 4.847547 5.925033 15 H 4.101614 3.002473 2.904186 3.612108 5.070104 16 C 3.190567 1.486288 2.513668 3.336842 3.852128 17 H 3.979120 2.124996 3.380517 4.280976 4.438206 18 H 3.082742 2.146159 3.096588 3.529178 3.814611 19 C 1.484405 3.117061 3.299801 2.479509 2.221924 20 H 2.142653 3.711884 4.194338 3.438242 2.439650 21 H 2.150959 2.973286 3.265117 2.809714 3.048104 22 C 2.450883 4.313824 4.002438 2.848917 3.106257 23 H 2.740774 4.863341 4.553269 3.271356 3.032301 24 H 3.412494 5.116409 4.900854 3.853652 4.069686 25 C 2.914834 4.375988 3.562650 2.448201 3.728138 26 H 3.363314 4.350071 3.553075 2.781948 4.338422 27 H 3.904318 5.454813 4.551043 3.408899 4.595763 28 C 2.555927 3.749805 2.624747 1.488858 3.223942 29 H 3.494909 4.216968 2.848362 2.154693 4.189873 30 H 2.921444 4.391595 3.350111 2.150351 3.247908 6 7 8 9 10 6 H 0.000000 7 C 3.250269 0.000000 8 H 3.540206 1.106967 0.000000 9 H 4.217954 1.106065 1.768773 0.000000 10 C 3.456059 1.548036 2.192874 2.191546 0.000000 11 H 4.558844 2.185005 2.681466 2.384689 1.104132 12 H 3.271510 2.179385 2.375443 3.054149 1.106376 13 C 3.358102 2.562234 3.480979 3.049869 1.541074 14 H 4.120048 3.512609 4.327703 3.966396 2.177946 15 H 4.014184 2.785004 3.848961 2.882749 2.169266 16 C 2.216035 3.101467 3.911956 3.823197 2.574486 17 H 2.374288 3.855340 4.493529 4.699542 3.083215 18 H 2.886216 3.884954 4.798373 4.417736 3.480379 19 C 3.720971 4.630658 5.436386 4.835409 5.181716 20 H 4.100990 5.580224 6.344497 5.879273 6.025418 21 H 3.767489 4.395353 5.339797 4.576195 4.656991 22 C 4.982685 5.173583 5.952795 5.069086 5.971720 23 H 5.353580 5.807157 6.448931 5.749069 6.747514 24 H 5.837588 5.985321 6.848521 5.804193 6.631268 25 C 5.178721 4.404630 5.152735 4.025635 5.385545 26 H 5.297278 4.149628 5.041691 3.655711 4.905750 27 H 6.227858 5.271671 5.942730 4.748534 6.326446 28 C 4.419778 3.427156 3.940740 3.151589 4.705850 29 H 4.938538 3.144003 3.571481 2.574118 4.499832 30 H 4.858987 4.213589 4.511211 4.016350 5.592260 11 12 13 14 15 11 H 0.000000 12 H 1.770975 0.000000 13 C 2.177354 2.174710 0.000000 14 H 2.465667 2.531515 1.104275 0.000000 15 H 2.522871 3.083867 1.107289 1.772218 0.000000 16 C 3.521090 2.808765 1.548264 2.183220 2.176520 17 H 3.991438 2.942466 2.187683 2.367165 3.040597 18 H 4.321371 3.869634 2.188418 2.686894 2.354555 19 C 6.033698 5.761042 4.411011 5.283513 4.090356 20 H 6.927384 6.496606 5.143110 5.911154 4.917749 21 H 5.434374 5.307025 3.651510 4.419837 3.235910 22 C 6.676275 6.705089 5.363233 6.288186 4.802992 23 H 7.505553 7.400084 6.255478 7.217482 5.788055 24 H 7.261051 7.423251 5.846067 6.663482 5.163088 25 C 5.921809 6.241589 5.069119 6.057779 4.394995 26 H 5.310878 5.866588 4.474805 5.379620 3.639431 27 H 6.769001 7.214046 6.084198 7.056053 5.344571 28 C 5.305793 5.435886 4.795742 5.880025 4.376355 29 H 4.903624 5.296573 4.841945 5.898335 4.379213 30 H 6.232040 6.211221 5.772065 6.869562 5.437389 16 17 18 19 20 16 C 0.000000 17 H 1.104652 0.000000 18 H 1.109465 1.767932 0.000000 19 C 3.519297 4.356587 2.936795 0.000000 20 H 4.034804 4.674794 3.325152 1.102029 0.000000 21 H 2.902748 3.783345 2.136478 1.110646 1.772568 22 C 4.790719 5.740684 4.252928 1.548939 2.189642 23 H 5.556559 6.443255 5.080641 2.177103 2.480006 24 H 5.338741 6.267706 4.624305 2.181955 2.532361 25 C 4.906201 5.970585 4.611809 2.578141 3.525415 26 H 4.571540 5.666361 4.245530 2.873152 3.874057 27 H 6.002336 7.072062 5.691223 3.524124 4.346754 28 C 4.643856 5.660881 4.693449 3.045654 4.039967 29 H 5.020111 6.048628 5.206731 4.005298 5.050833 30 H 5.472371 6.421745 5.534953 3.547850 4.374405 21 22 23 24 25 21 H 0.000000 22 C 2.195874 0.000000 23 H 3.097964 1.106811 0.000000 24 H 2.497683 1.105438 1.772255 0.000000 25 C 2.891105 1.541305 2.174284 2.174210 0.000000 26 H 2.745007 2.171813 3.081577 2.468337 1.107320 27 H 3.891271 2.176394 2.473724 2.510912 1.104798 28 C 3.472461 2.578012 2.880593 3.522781 1.549290 29 H 4.235983 3.522102 3.901297 4.341176 2.191577 30 H 4.221764 2.939144 2.809593 3.927642 2.196424 26 27 28 29 30 26 H 0.000000 27 H 1.773325 0.000000 28 C 2.173844 2.184957 0.000000 29 H 2.446108 2.572311 1.103108 0.000000 30 H 3.089198 2.470724 1.108571 1.770280 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114409 -0.787667 -1.049646 2 6 0 1.083109 -0.864393 -0.978715 3 6 0 0.704495 0.558417 -0.713086 4 6 0 -0.652809 0.596969 -0.720639 5 1 0 -1.378590 -1.075716 -2.055434 6 1 0 1.293985 -1.205578 -1.981430 7 6 0 1.756708 1.511400 -0.258593 8 1 0 2.135914 2.118887 -1.102712 9 1 0 1.330461 2.227916 0.468248 10 6 0 2.914231 0.715092 0.391368 11 1 0 3.459163 1.360231 1.102671 12 1 0 3.641600 0.425329 -0.390321 13 6 0 2.412477 -0.548993 1.116105 14 1 0 3.253520 -1.037617 1.638903 15 1 0 1.687118 -0.250044 1.897496 16 6 0 1.734299 -1.561462 0.161064 17 1 0 2.483480 -2.274684 -0.226620 18 1 0 0.995654 -2.169768 0.722563 19 6 0 -1.782742 -1.453251 0.096559 20 1 0 -2.188492 -2.434565 -0.198157 21 1 0 -1.065506 -1.644335 0.922752 22 6 0 -2.924073 -0.525548 0.582298 23 1 0 -3.701768 -0.469775 -0.203265 24 1 0 -3.407513 -0.971300 1.470883 25 6 0 -2.441861 0.898131 0.923223 26 1 0 -1.779953 0.853219 1.809799 27 1 0 -3.307056 1.523711 1.207240 28 6 0 -1.669860 1.571767 -0.238899 29 1 0 -1.202295 2.509755 0.105204 30 1 0 -2.367107 1.851569 -1.054060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6634850 0.6861382 0.5969899 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.1078534506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.012930 -0.001738 0.006239 Ang= -1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.744798856617E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.069687417 -0.001152600 0.001831365 2 6 -0.068273521 0.004789075 -0.009687921 3 6 -0.014890149 -0.001122599 0.002055201 4 6 0.015597898 -0.000142042 -0.002607989 5 1 0.001248184 0.003037075 0.001808237 6 1 0.000792248 0.003034887 0.001056755 7 6 -0.001394911 -0.002900090 -0.000018060 8 1 -0.000170449 -0.000495879 -0.000083076 9 1 -0.000123949 0.000688221 0.000462653 10 6 -0.001448788 -0.000329947 -0.000871730 11 1 -0.000095425 0.000162240 -0.000162902 12 1 0.000012469 -0.000119766 0.000068890 13 6 -0.000703497 0.000183827 0.000125929 14 1 -0.000115923 -0.000068256 -0.000141250 15 1 0.000081878 -0.000005005 0.000090820 16 6 0.002228940 0.000487811 0.001895059 17 1 0.001717082 -0.001967804 0.000843721 18 1 -0.000360299 0.000200462 0.000442894 19 6 -0.004911533 -0.000221613 0.002338537 20 1 -0.001107315 -0.002261355 0.001193916 21 1 -0.000279997 0.000567526 -0.000342094 22 6 -0.000329866 0.000230157 0.001270266 23 1 0.000034954 -0.000154914 0.000070145 24 1 0.000032443 0.000022986 -0.000265413 25 6 0.001134227 -0.000527024 -0.001021763 26 1 -0.000073439 0.000189823 0.000032379 27 1 0.000283134 0.000038463 -0.000256617 28 6 0.000734520 -0.002413320 -0.000893058 29 1 0.000105686 0.001081678 0.000425828 30 1 0.000587982 -0.000832018 0.000339276 ------------------------------------------------------------------- Cartesian Forces: Max 0.069687417 RMS 0.010659043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059371071 RMS 0.004950918 Search for a local minimum. Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -6.28D-03 DEPred=-9.72D-03 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.4270D+00 7.9935D-01 Trust test= 6.46D-01 RLast= 2.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00430 0.00440 0.00454 0.00472 Eigenvalues --- 0.00986 0.01062 0.01427 0.01467 0.01931 Eigenvalues --- 0.02168 0.02818 0.02841 0.03582 0.03758 Eigenvalues --- 0.04075 0.04167 0.04355 0.04600 0.04782 Eigenvalues --- 0.04825 0.05122 0.05153 0.05657 0.05924 Eigenvalues --- 0.05950 0.06020 0.07435 0.07471 0.08038 Eigenvalues --- 0.08183 0.08313 0.08339 0.08346 0.08501 Eigenvalues --- 0.08509 0.08779 0.09013 0.09103 0.10523 Eigenvalues --- 0.11407 0.12231 0.12247 0.13520 0.14222 Eigenvalues --- 0.16359 0.16571 0.18665 0.20016 0.22139 Eigenvalues --- 0.22670 0.24250 0.26222 0.26598 0.26963 Eigenvalues --- 0.27072 0.27252 0.27753 0.27913 0.28243 Eigenvalues --- 0.29148 0.29425 0.32460 0.32599 0.32648 Eigenvalues --- 0.32828 0.32865 0.32890 0.32893 0.32904 Eigenvalues --- 0.32948 0.32961 0.33046 0.33132 0.33136 Eigenvalues --- 0.33153 0.33210 0.33223 0.35498 0.36537 Eigenvalues --- 0.40981 0.59183 0.700131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.24937671D-03 EMin= 2.59761030D-03 Quartic linear search produced a step of -0.22708. Iteration 1 RMS(Cart)= 0.14329020 RMS(Int)= 0.01733019 Iteration 2 RMS(Cart)= 0.07880217 RMS(Int)= 0.00279671 Iteration 3 RMS(Cart)= 0.00300458 RMS(Int)= 0.00225821 Iteration 4 RMS(Cart)= 0.00000719 RMS(Int)= 0.00225821 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00225821 Iteration 1 RMS(Cart)= 0.00167719 RMS(Int)= 0.00021358 Iteration 2 RMS(Cart)= 0.00015898 RMS(Int)= 0.00022255 Iteration 3 RMS(Cart)= 0.00001506 RMS(Int)= 0.00022429 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00022446 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00022448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.05937 0.00000 0.00000 0.00000 4.15740 R2 2.82736 -0.00406 -0.01419 0.04866 0.03062 2.85798 R3 2.03913 -0.00280 0.00022 -0.00659 -0.00637 2.03276 R4 2.80512 0.00657 0.00200 0.01292 0.01472 2.81984 R5 2.82721 -0.00527 -0.01429 0.04630 0.02835 2.85555 R6 2.04083 -0.00177 0.00034 -0.00491 -0.00457 2.03626 R7 2.80868 0.00407 0.00110 0.00686 0.00771 2.81638 R8 2.56601 -0.02346 -0.03047 0.04448 0.00386 2.56987 R9 2.81683 -0.00401 -0.00205 -0.00403 -0.00682 2.81001 R10 2.81353 -0.00303 -0.00135 -0.00265 -0.00534 2.80820 R11 2.09186 -0.00027 -0.00008 -0.00029 -0.00037 2.09150 R12 2.09016 0.00080 -0.00047 0.00329 0.00282 2.09298 R13 2.92536 -0.00128 -0.00004 -0.00407 -0.00391 2.92145 R14 2.08651 -0.00006 0.00007 -0.00034 -0.00027 2.08623 R15 2.09075 -0.00001 -0.00001 0.00000 -0.00001 2.09074 R16 2.91221 -0.00007 -0.00072 0.00052 0.00058 2.91279 R17 2.08678 -0.00013 0.00000 -0.00028 -0.00028 2.08650 R18 2.09247 0.00001 -0.00006 0.00019 0.00014 2.09261 R19 2.92579 -0.00064 -0.00066 0.00021 0.00021 2.92600 R20 2.08749 0.00214 -0.00101 0.00797 0.00696 2.09445 R21 2.09659 0.00035 -0.00018 0.00142 0.00124 2.09783 R22 2.08253 0.00210 -0.00092 0.00753 0.00662 2.08915 R23 2.09882 -0.00053 -0.00006 -0.00095 -0.00101 2.09781 R24 2.92707 -0.00034 -0.00112 0.00131 0.00151 2.92858 R25 2.09157 -0.00008 -0.00009 0.00010 0.00001 2.09158 R26 2.08898 -0.00024 -0.00005 -0.00035 -0.00040 2.08857 R27 2.91265 -0.00037 -0.00144 -0.00012 -0.00071 2.91193 R28 2.09253 -0.00002 -0.00005 0.00010 0.00005 2.09258 R29 2.08776 -0.00027 0.00006 -0.00080 -0.00073 2.08703 R30 2.92773 -0.00095 -0.00010 -0.00550 -0.00543 2.92230 R31 2.08457 0.00110 -0.00053 0.00412 0.00359 2.08816 R32 2.09490 -0.00083 0.00012 -0.00214 -0.00203 2.09287 A1 2.12650 -0.00192 -0.00138 -0.02096 -0.02174 2.10477 A2 1.96499 -0.00058 0.00338 -0.00234 -0.00076 1.96424 A3 2.08267 0.00170 -0.00461 0.01354 0.00924 2.09191 A4 2.11147 -0.00140 -0.00033 -0.01594 -0.01588 2.09559 A5 2.00507 -0.00130 0.00157 -0.01528 -0.01536 1.98970 A6 2.06951 0.00209 -0.00424 0.01819 0.01414 2.08365 A7 1.85352 -0.00587 0.00785 -0.00512 -0.01432 1.83921 A8 2.07545 0.00302 0.00325 -0.01148 -0.00327 2.07218 A9 2.33111 0.00316 -0.00991 0.02801 0.02840 2.35951 A10 1.85807 -0.00629 0.00668 -0.01244 -0.02136 1.83671 A11 2.05592 0.00191 0.00301 -0.01168 -0.00376 2.05216 A12 2.34565 0.00426 -0.00979 0.02319 0.02435 2.37000 A13 1.93924 -0.00028 -0.00007 -0.00211 -0.00170 1.93753 A14 1.92037 0.00081 0.00149 -0.00145 0.00113 1.92150 A15 1.90390 -0.00097 -0.00226 0.00343 -0.00137 1.90253 A16 1.85210 -0.00008 0.00029 0.00105 0.00099 1.85309 A17 1.92444 0.00080 0.00002 -0.00092 0.00006 1.92450 A18 1.92355 -0.00024 0.00064 -0.00012 0.00098 1.92453 A19 1.91661 -0.00027 0.00020 -0.00143 -0.00081 1.91580 A20 1.90674 0.00029 0.00029 -0.00014 0.00028 1.90702 A21 1.95621 -0.00016 -0.00059 0.00074 -0.00078 1.95543 A22 1.85847 -0.00002 0.00006 0.00007 -0.00002 1.85845 A23 1.91453 0.00004 0.00046 0.00155 0.00199 1.91652 A24 1.90868 0.00012 -0.00039 -0.00083 -0.00064 1.90804 A25 1.91519 0.00024 0.00016 -0.00005 -0.00013 1.91506 A26 1.90043 -0.00020 0.00014 0.00204 0.00149 1.90192 A27 1.97026 0.00002 -0.00085 -0.00280 -0.00210 1.96816 A28 1.85907 -0.00001 0.00022 0.00019 0.00065 1.85971 A29 1.91377 -0.00028 -0.00002 -0.00113 -0.00150 1.91226 A30 1.90171 0.00022 0.00042 0.00196 0.00180 1.90351 A31 1.93719 -0.00109 -0.00218 0.00286 0.00030 1.93750 A32 1.90797 0.00154 0.00288 0.00774 0.01046 1.91843 A33 1.93217 0.00020 -0.00209 0.00099 -0.00073 1.93144 A34 1.91945 -0.00035 0.00083 -0.00225 -0.00093 1.91851 A35 1.91557 -0.00001 0.00022 -0.00736 -0.00743 1.90813 A36 1.84953 -0.00024 0.00048 -0.00217 -0.00176 1.84777 A37 1.93750 0.00151 0.00281 0.00548 0.00811 1.94561 A38 1.93991 -0.00060 -0.00375 0.00092 -0.00262 1.93729 A39 1.88110 0.00003 0.00044 0.01097 0.01141 1.89251 A40 1.85824 -0.00015 0.00008 -0.00495 -0.00491 1.85333 A41 1.92398 -0.00041 0.00078 -0.00338 -0.00229 1.92170 A42 1.92368 -0.00040 -0.00040 -0.00950 -0.01031 1.91337 A43 1.90218 0.00031 0.00018 0.00055 0.00118 1.90336 A44 1.91008 0.00021 0.00033 -0.00106 -0.00088 1.90920 A45 1.97366 -0.00101 -0.00053 -0.00216 -0.00320 1.97047 A46 1.85829 -0.00021 0.00025 -0.00081 -0.00064 1.85766 A47 1.90739 0.00033 0.00019 0.00212 0.00259 1.90998 A48 1.90867 0.00043 -0.00037 0.00144 0.00109 1.90976 A49 1.90355 -0.00015 0.00000 0.00417 0.00323 1.90678 A50 1.91228 -0.00010 -0.00044 -0.00026 -0.00006 1.91221 A51 1.97317 0.00081 -0.00035 -0.00030 -0.00018 1.97299 A52 1.86007 0.00011 0.00014 -0.00040 -0.00019 1.85989 A53 1.89689 -0.00014 0.00030 0.00151 0.00200 1.89889 A54 1.91437 -0.00056 0.00039 -0.00466 -0.00475 1.90962 A55 1.87383 0.00063 -0.00066 0.00926 0.00600 1.87983 A56 1.94778 0.00030 0.00222 -0.00393 -0.00009 1.94769 A57 1.93582 -0.00072 -0.00176 -0.00126 -0.00307 1.93276 A58 1.92510 -0.00050 0.00049 -0.00229 -0.00145 1.92365 A59 1.92613 0.00004 -0.00050 -0.00208 -0.00145 1.92468 A60 1.85600 0.00022 0.00021 0.00001 -0.00016 1.85584 D1 -1.68502 0.00095 -0.00376 0.00495 0.00258 -1.68243 D2 1.65489 0.00094 -0.00201 0.00552 0.00247 1.65736 D3 1.94565 0.00210 0.00277 0.02085 0.02580 1.97145 D4 -0.99763 0.00208 0.00452 0.02143 0.02568 -0.97195 D5 3.05616 -0.00122 -0.00236 -0.01165 -0.01483 3.04133 D6 -1.16217 -0.00081 -0.00288 -0.01370 -0.01744 -1.17961 D7 0.94754 -0.00165 -0.00533 -0.01779 -0.02442 0.92311 D8 0.39007 0.00100 0.00304 0.01436 0.01776 0.40783 D9 2.45493 0.00140 0.00251 0.01230 0.01514 2.47007 D10 -1.71855 0.00056 0.00007 0.00821 0.00816 -1.71039 D11 1.63813 -0.00010 0.00458 -0.00793 -0.00331 1.63482 D12 -1.70225 0.00151 0.00876 0.04424 0.05269 -1.64957 D13 -1.96943 -0.00090 -0.00307 -0.03221 -0.03562 -2.00505 D14 0.97337 0.00072 0.00111 0.01997 0.02038 0.99375 D15 -0.42587 0.00104 0.00303 0.00282 0.00708 -0.41880 D16 -2.54618 0.00116 0.00150 -0.00136 0.00103 -2.54515 D17 1.70594 0.00041 0.00043 -0.00390 -0.00266 1.70328 D18 2.26165 -0.00070 -0.00330 -0.03025 -0.03344 2.22821 D19 0.14134 -0.00059 -0.00483 -0.03442 -0.03948 0.10186 D20 -1.88973 -0.00133 -0.00590 -0.03697 -0.04317 -1.93290 D21 -0.04206 0.00443 0.02098 0.31706 0.33621 0.29415 D22 2.85313 0.00365 0.02155 0.30909 0.32962 -3.10043 D23 -2.94277 0.00279 0.01353 0.26153 0.27334 -2.66943 D24 -0.04758 0.00201 0.01410 0.25356 0.26675 0.21917 D25 1.72532 -0.00098 -0.00404 -0.02917 -0.03263 1.69269 D26 -2.51191 -0.00075 -0.00279 -0.03006 -0.03175 -2.54366 D27 -0.39983 -0.00116 -0.00252 -0.02894 -0.03071 -0.43054 D28 -1.68107 -0.00009 0.00432 0.03344 0.03621 -1.64486 D29 0.36488 0.00015 0.00557 0.03254 0.03710 0.40198 D30 2.47696 -0.00026 0.00584 0.03366 0.03814 2.51511 D31 0.89166 -0.00060 -0.00130 0.00332 0.00189 0.89355 D32 3.00316 -0.00062 0.00022 0.00415 0.00397 3.00713 D33 -1.21399 -0.00062 0.00075 0.00078 0.00171 -1.21228 D34 -1.98232 0.00104 -0.00205 0.01133 0.01023 -1.97209 D35 0.12918 0.00102 -0.00053 0.01216 0.01231 0.14149 D36 2.19522 0.00102 0.00000 0.00880 0.01005 2.20527 D37 -2.70995 -0.00033 0.00025 0.01280 0.01281 -2.69714 D38 1.54100 -0.00033 -0.00010 0.01361 0.01313 1.55413 D39 -0.57732 -0.00057 0.00058 0.01427 0.01425 -0.56307 D40 1.43915 0.00014 0.00179 0.01377 0.01578 1.45493 D41 -0.59309 0.00015 0.00144 0.01458 0.01610 -0.57699 D42 -2.71142 -0.00010 0.00212 0.01524 0.01722 -2.69419 D43 -0.59981 -0.00009 0.00104 0.01311 0.01395 -0.58586 D44 -2.63205 -0.00009 0.00069 0.01392 0.01427 -2.61778 D45 1.53281 -0.00034 0.00137 0.01458 0.01539 1.54820 D46 -3.05490 0.00029 0.00051 0.00772 0.00838 -3.04652 D47 -1.02636 0.00031 0.00095 0.00908 0.00993 -1.01643 D48 1.08798 0.00046 0.00102 0.01116 0.01187 1.09985 D49 -0.92109 -0.00012 0.00069 0.00749 0.00822 -0.91286 D50 1.10745 -0.00011 0.00113 0.00884 0.00977 1.11723 D51 -3.06139 0.00004 0.00120 0.01093 0.01172 -3.04968 D52 1.11108 -0.00006 0.00080 0.00798 0.00897 1.12005 D53 3.13962 -0.00004 0.00124 0.00934 0.01052 -3.13305 D54 -1.02923 0.00011 0.00131 0.01142 0.01246 -1.01677 D55 -0.53021 -0.00027 -0.00378 -0.01201 -0.01529 -0.54550 D56 1.58335 0.00071 -0.00104 -0.00192 -0.00256 1.58080 D57 -2.67165 0.00022 0.00015 -0.01013 -0.00951 -2.68116 D58 -2.67131 -0.00040 -0.00338 -0.00917 -0.01257 -2.68388 D59 -0.55775 0.00059 -0.00064 0.00092 0.00016 -0.55758 D60 1.47043 0.00009 0.00055 -0.00730 -0.00679 1.46364 D61 1.58340 -0.00036 -0.00387 -0.00988 -0.01352 1.56988 D62 -2.58622 0.00062 -0.00113 0.00021 -0.00079 -2.58701 D63 -0.55804 0.00013 0.00006 -0.00800 -0.00774 -0.56579 D64 1.16719 0.00089 0.00428 0.00620 0.01051 1.17771 D65 -3.09023 0.00093 0.00486 0.00495 0.00992 -3.08031 D66 -0.95785 0.00093 0.00427 0.00455 0.00850 -0.94935 D67 -0.94987 -0.00074 0.00008 -0.00534 -0.00529 -0.95516 D68 1.07589 -0.00070 0.00066 -0.00659 -0.00588 1.07001 D69 -3.07492 -0.00069 0.00006 -0.00699 -0.00730 -3.08222 D70 -2.99615 -0.00007 -0.00025 0.00851 0.00819 -2.98796 D71 -0.97039 -0.00003 0.00033 0.00726 0.00760 -0.96279 D72 1.16198 -0.00003 -0.00027 0.00686 0.00618 1.16817 D73 -1.16687 -0.00001 0.00015 0.00399 0.00471 -1.16216 D74 3.08642 0.00001 0.00023 0.00224 0.00313 3.08956 D75 0.94545 0.00025 0.00030 0.00865 0.00943 0.95487 D76 2.99420 0.00005 0.00014 0.00323 0.00350 2.99770 D77 0.96431 0.00007 0.00022 0.00148 0.00192 0.96623 D78 -1.17667 0.00030 0.00029 0.00789 0.00822 -1.16845 D79 0.96629 -0.00012 -0.00005 0.00219 0.00219 0.96848 D80 -1.06360 -0.00011 0.00003 0.00044 0.00061 -1.06298 D81 3.07861 0.00013 0.00009 0.00685 0.00690 3.08552 D82 -0.85020 0.00026 -0.00016 -0.02279 -0.02127 -0.87147 D83 -2.97593 -0.00021 -0.00275 -0.02244 -0.02408 -3.00001 D84 1.26157 -0.00020 -0.00299 -0.01980 -0.02214 1.23943 D85 1.26589 0.00050 -0.00019 -0.01663 -0.01588 1.25002 D86 -0.85984 0.00003 -0.00278 -0.01628 -0.01869 -0.87853 D87 -2.90553 0.00004 -0.00302 -0.01365 -0.01674 -2.92227 D88 -2.99000 0.00024 0.00037 -0.01883 -0.01760 -3.00760 D89 1.16745 -0.00023 -0.00222 -0.01848 -0.02041 1.14704 D90 -0.87824 -0.00022 -0.00246 -0.01584 -0.01846 -0.89670 Item Value Threshold Converged? Maximum Force 0.017291 0.000450 NO RMS Force 0.001774 0.000300 NO Maximum Displacement 0.810077 0.001800 NO RMS Displacement 0.219100 0.001200 NO Predicted change in Energy=-3.130573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021394 -0.957816 -0.849876 2 6 0 1.152722 -0.822138 -1.157794 3 6 0 0.700700 0.530625 -0.658679 4 6 0 -0.657259 0.504915 -0.726950 5 1 0 -1.208363 -1.396293 -1.814182 6 1 0 1.408455 -0.956760 -2.195858 7 6 0 1.709963 1.447195 -0.065016 8 1 0 2.069611 2.179451 -0.812945 9 1 0 1.252453 2.039489 0.751414 10 6 0 2.891947 0.611248 0.477314 11 1 0 3.399577 1.163860 1.287080 12 1 0 3.640381 0.473437 -0.325749 13 6 0 2.436456 -0.768343 0.992213 14 1 0 3.289315 -1.292352 1.458202 15 1 0 1.681347 -0.623809 1.789191 16 6 0 1.830608 -1.654308 -0.123796 17 1 0 2.626159 -2.266396 -0.593744 18 1 0 1.118061 -2.376615 0.326670 19 6 0 -1.742015 -1.470893 0.351834 20 1 0 -2.089088 -2.509878 0.202676 21 1 0 -1.073337 -1.492131 1.237704 22 6 0 -2.949491 -0.541100 0.633201 23 1 0 -3.686873 -0.648796 -0.185159 24 1 0 -3.458130 -0.869861 1.557715 25 6 0 -2.546860 0.940094 0.768900 26 1 0 -1.927531 1.068281 1.677866 27 1 0 -3.451104 1.557256 0.914417 28 6 0 -1.756057 1.466648 -0.451251 29 1 0 -1.367228 2.480367 -0.245757 30 1 0 -2.423908 1.561395 -1.329630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.284210 1.511094 0.000000 4 C 1.512378 2.285329 1.359917 0.000000 5 H 1.075689 2.516987 2.948342 2.258402 0.000000 6 H 2.777739 1.077544 2.253031 2.925980 2.680784 7 C 3.722955 2.579642 1.486994 2.632449 4.434144 8 H 4.404330 3.157395 2.148568 3.201139 4.953134 9 H 4.088807 3.441501 2.137631 2.861377 4.943936 10 C 4.420139 2.784435 2.469523 3.749456 5.108201 11 H 5.349118 3.869102 3.386872 4.576947 6.115989 12 H 4.904624 2.925622 2.959027 4.316442 5.405705 13 C 3.922488 2.504675 2.724997 3.761353 4.642723 14 H 4.901158 3.410215 3.808590 4.855976 5.563130 15 H 3.792234 3.000583 2.878620 3.615807 4.683103 16 C 3.024269 1.490365 2.517285 3.348958 3.487022 17 H 3.883636 2.138937 3.396312 4.298692 4.117051 18 H 2.823918 2.149706 3.097926 3.544727 3.310065 19 C 1.492196 3.328567 3.315730 2.498857 2.232033 20 H 2.157947 3.899830 4.215389 3.464580 2.466468 21 H 2.155500 3.338059 3.291658 2.832169 3.056375 22 C 2.467940 4.484952 4.017641 2.863300 3.122909 23 H 2.764439 4.939407 4.567937 3.286814 3.058672 24 H 3.426648 5.351282 4.916262 3.867115 4.087575 25 C 2.923961 4.528191 3.571035 2.448987 3.731299 26 H 3.363872 4.593757 3.557543 2.777429 4.334250 27 H 3.916862 5.581289 4.556981 3.406915 4.604192 28 C 2.564499 3.768121 2.637199 1.486033 3.217760 29 H 3.507943 4.253057 2.871989 2.153604 4.184936 30 H 2.922950 4.301516 3.357951 2.144859 3.234232 6 7 8 9 10 6 H 0.000000 7 C 3.226514 0.000000 8 H 3.490759 1.106772 0.000000 9 H 4.205741 1.107559 1.770468 0.000000 10 C 3.435877 1.545967 2.190951 2.191562 0.000000 11 H 4.537891 2.182484 2.685207 2.379875 1.103988 12 H 3.244113 2.177774 2.369634 3.052049 1.106371 13 C 3.355009 2.560103 3.476012 3.056757 1.541384 14 H 4.123399 3.509937 4.324258 3.968566 2.178011 15 H 4.008234 2.779920 3.844493 2.890343 2.170700 16 C 2.226709 3.104405 3.902532 3.839843 2.573036 17 H 2.400984 3.861312 4.485907 4.715630 3.081987 18 H 2.909204 3.889124 4.791859 4.438518 3.478030 19 C 4.084180 4.539290 5.404648 4.631337 5.081797 20 H 4.516409 5.492074 6.349494 5.671309 5.884519 21 H 4.270277 4.252467 5.250124 4.256538 4.552567 22 C 5.212297 5.113838 5.889323 4.932519 5.956056 23 H 5.486357 5.790807 6.444393 5.700963 6.731081 24 H 6.146585 5.891620 6.743460 5.595000 6.609420 25 C 5.294559 4.367277 5.034882 3.955218 5.456535 26 H 5.498666 4.051244 4.839006 3.451645 4.987742 27 H 6.293599 5.254333 5.818006 4.731021 6.428085 28 C 4.350941 3.487528 3.908279 3.290240 4.816418 29 H 4.829197 3.251033 3.496300 2.837508 4.707123 30 H 4.666740 4.324486 4.565158 4.251464 5.694395 11 12 13 14 15 11 H 0.000000 12 H 1.770844 0.000000 13 C 2.178981 2.174506 0.000000 14 H 2.464633 2.534509 1.104129 0.000000 15 H 2.529859 3.084596 1.107363 1.772587 0.000000 16 C 3.520555 2.800600 1.548373 2.182099 2.178009 17 H 3.987773 2.933795 2.189843 2.366225 3.044527 18 H 4.320031 3.861418 2.183495 2.677748 2.351295 19 C 5.852570 5.762788 4.285239 5.154630 3.808274 20 H 6.693110 6.481221 4.912927 5.655611 4.504494 21 H 5.202276 5.341066 3.592044 4.372786 2.940477 22 C 6.606444 6.736118 5.402680 6.337800 4.773658 23 H 7.461298 7.414029 6.236637 7.195971 5.719831 24 H 7.158031 7.465973 5.922520 6.761392 5.150568 25 C 5.973164 6.300633 5.272765 6.286485 4.622177 26 H 5.342277 5.947265 4.784107 5.730298 3.987425 27 H 6.872078 7.280236 6.330704 7.338202 5.644849 28 C 5.449223 5.488512 4.965474 6.059197 4.604925 29 H 5.177374 5.395398 5.153124 6.230591 4.803199 30 H 6.396732 6.242358 5.868711 6.968271 5.599578 16 17 18 19 20 16 C 0.000000 17 H 1.108335 0.000000 18 H 1.110122 1.770218 0.000000 19 C 3.608808 4.539591 3.000166 0.000000 20 H 4.025245 4.788228 3.212310 1.105530 0.000000 21 H 3.211367 4.199995 2.532690 1.110112 1.771678 22 C 4.966047 5.964052 4.473036 1.549736 2.191285 23 H 5.608691 6.529774 5.131736 2.178687 2.483336 24 H 5.604783 6.602853 4.972656 2.181844 2.529835 25 C 5.166242 6.236867 4.962637 2.575768 3.525971 26 H 4.978161 6.084109 4.792564 2.870572 3.873694 27 H 6.268055 7.336756 6.057892 3.522382 4.347786 28 C 4.765685 5.758449 4.861726 3.045372 4.043673 29 H 5.228438 6.212889 5.485855 4.013731 5.062086 30 H 5.467695 6.379396 5.549486 3.533705 4.362950 21 22 23 24 25 21 H 0.000000 22 C 2.188570 0.000000 23 H 3.092947 1.106816 0.000000 24 H 2.485331 1.105226 1.771666 0.000000 25 C 2.882146 1.540930 2.175874 2.174530 0.000000 26 H 2.734794 2.173899 3.084558 2.472562 1.107348 27 H 3.880342 2.175729 2.476150 2.510932 1.104410 28 C 3.474629 2.575145 2.876449 3.520266 1.546414 29 H 4.250620 3.522128 3.895650 4.341475 2.189406 30 H 4.211801 2.923940 2.791028 3.913742 2.192022 26 27 28 29 30 26 H 0.000000 27 H 1.772914 0.000000 28 C 2.172841 2.178633 0.000000 29 H 2.451173 2.557474 1.105008 0.000000 30 H 3.087812 2.467973 1.107498 1.770837 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968031 -0.925603 -0.861678 2 6 0 1.202103 -0.688207 -1.134003 3 6 0 0.681405 0.637323 -0.628782 4 6 0 -0.672775 0.550764 -0.718659 5 1 0 -1.120102 -1.361921 -1.833072 6 1 0 1.479520 -0.800142 -2.169190 7 6 0 1.638719 1.592422 -0.010328 8 1 0 1.976041 2.348082 -0.745268 9 1 0 1.142309 2.154716 0.804589 10 6 0 2.849109 0.805282 0.542284 11 1 0 3.318634 1.371786 1.365332 12 1 0 3.615216 0.710034 -0.250221 13 6 0 2.449078 -0.598900 1.036359 14 1 0 3.317690 -1.088566 1.510533 15 1 0 1.676091 -0.497175 1.822741 16 6 0 1.901298 -1.499623 -0.097702 17 1 0 2.730969 -2.070008 -0.561073 18 1 0 1.215572 -2.258216 0.334371 19 6 0 -1.682816 -1.483476 0.323441 20 1 0 -1.979919 -2.535505 0.158630 21 1 0 -1.027470 -1.483696 1.219471 22 6 0 -2.935519 -0.612429 0.594906 23 1 0 -3.654652 -0.744831 -0.235972 24 1 0 -3.442725 -0.973649 1.508025 25 6 0 -2.602846 0.883992 0.751484 26 1 0 -2.003946 1.030552 1.671298 27 1 0 -3.536362 1.457934 0.888819 28 6 0 -1.818292 1.458705 -0.450836 29 1 0 -1.479192 2.486796 -0.229290 30 1 0 -2.476273 1.532313 -1.338639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6788775 0.6761288 0.5861506 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.1599873861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999665 -0.006352 0.007064 -0.024063 Ang= -2.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.842623488898E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.060506860 0.018425570 -0.027243797 2 6 -0.064711952 0.000527616 0.031854713 3 6 -0.017373485 -0.007451531 -0.013064803 4 6 0.015647579 -0.010320319 0.006147649 5 1 -0.005535908 0.001772492 -0.000037662 6 1 -0.005437663 0.000326130 0.001888481 7 6 -0.001966373 0.000527239 -0.003686535 8 1 0.000407954 0.000415757 0.000082308 9 1 -0.000216177 0.000012953 -0.000100052 10 6 -0.000928682 -0.001002860 -0.000434634 11 1 -0.000050062 0.000088078 0.000011152 12 1 0.000135461 -0.000178585 0.000068108 13 6 0.000332808 0.000061607 -0.000140865 14 1 -0.000048288 0.000055482 0.000076757 15 1 0.000171587 -0.000027607 -0.000113507 16 6 0.007152977 -0.000504827 0.000598871 17 1 0.000257837 -0.000490434 0.001070697 18 1 0.001147443 0.000460826 -0.000539470 19 6 0.005042364 -0.000781543 0.000642282 20 1 -0.000008162 0.000105947 0.000289858 21 1 0.000161725 0.000231484 -0.000644977 22 6 0.001711099 0.000467588 -0.001212709 23 1 0.000177229 0.000018187 0.000024669 24 1 0.000219030 -0.000225443 -0.000194802 25 6 -0.000407220 -0.000346654 -0.000061022 26 1 -0.000131001 -0.000044627 -0.000028462 27 1 -0.000288423 0.000024230 0.000325081 28 6 0.003344109 -0.001811984 0.004787181 29 1 -0.000120173 0.000563937 0.000008104 30 1 0.000807510 -0.000898707 -0.000372614 ------------------------------------------------------------------- Cartesian Forces: Max 0.064711952 RMS 0.011093951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055591745 RMS 0.005751141 Search for a local minimum. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 DE= 9.78D-03 DEPred=-3.13D-03 R=-3.12D+00 Trust test=-3.12D+00 RLast= 6.34D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83031. Iteration 1 RMS(Cart)= 0.14142299 RMS(Int)= 0.01021058 Iteration 2 RMS(Cart)= 0.04312983 RMS(Int)= 0.00056022 Iteration 3 RMS(Cart)= 0.00083637 RMS(Int)= 0.00031937 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00031937 Iteration 1 RMS(Cart)= 0.00023496 RMS(Int)= 0.00002986 Iteration 2 RMS(Cart)= 0.00002202 RMS(Int)= 0.00003111 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00003135 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.05559 0.00000 0.00000 0.00000 4.15740 R2 2.85798 -0.01535 -0.02543 0.00000 -0.02490 2.83308 R3 2.03276 0.00027 0.00529 0.00000 0.00529 2.03805 R4 2.81984 -0.00363 -0.01222 0.00000 -0.01219 2.80765 R5 2.85555 -0.01205 -0.02354 0.00000 -0.02302 2.83253 R6 2.03626 -0.00315 0.00379 0.00000 0.00379 2.04005 R7 2.81638 0.00549 -0.00640 0.00000 -0.00636 2.81002 R8 2.56987 -0.02573 -0.00321 0.00000 -0.00176 2.56812 R9 2.81001 -0.00082 0.00566 0.00000 0.00577 2.81578 R10 2.80820 -0.00441 0.00443 0.00000 0.00462 2.81281 R11 2.09150 0.00035 0.00031 0.00000 0.00031 2.09180 R12 2.09298 0.00002 -0.00234 0.00000 -0.00234 2.09064 R13 2.92145 -0.00042 0.00325 0.00000 0.00322 2.92467 R14 2.08623 0.00003 0.00023 0.00000 0.00023 2.08646 R15 2.09074 0.00006 0.00001 0.00000 0.00001 2.09075 R16 2.91279 -0.00249 -0.00049 0.00000 -0.00060 2.91219 R17 2.08650 -0.00003 0.00023 0.00000 0.00023 2.08673 R18 2.09261 -0.00020 -0.00012 0.00000 -0.00012 2.09250 R19 2.92600 -0.00227 -0.00017 0.00000 -0.00028 2.92573 R20 2.09445 0.00000 -0.00578 0.00000 -0.00578 2.08867 R21 2.09783 -0.00126 -0.00103 0.00000 -0.00103 2.09680 R22 2.08915 -0.00014 -0.00549 0.00000 -0.00549 2.08366 R23 2.09781 -0.00042 0.00084 0.00000 0.00084 2.09865 R24 2.92858 -0.00036 -0.00125 0.00000 -0.00143 2.92714 R25 2.09158 -0.00014 -0.00001 0.00000 -0.00001 2.09157 R26 2.08857 -0.00020 0.00033 0.00000 0.00033 2.08891 R27 2.91193 -0.00083 0.00059 0.00000 0.00047 2.91241 R28 2.09258 -0.00010 -0.00004 0.00000 -0.00004 2.09254 R29 2.08703 0.00029 0.00061 0.00000 0.00061 2.08764 R30 2.92230 -0.00005 0.00451 0.00000 0.00449 2.92679 R31 2.08816 0.00048 -0.00298 0.00000 -0.00298 2.08518 R32 2.09287 -0.00027 0.00168 0.00000 0.00168 2.09455 A1 2.10477 0.00003 0.01805 0.00000 0.01798 2.12274 A2 1.96424 -0.00010 0.00063 0.00000 0.00086 1.96510 A3 2.09191 0.00008 -0.00767 0.00000 -0.00770 2.08420 A4 2.09559 -0.00337 0.01318 0.00000 0.01313 2.10872 A5 1.98970 0.00367 0.01276 0.00000 0.01301 2.00272 A6 2.08365 -0.00050 -0.01174 0.00000 -0.01177 2.07187 A7 1.83921 -0.00295 0.01189 0.00000 0.01430 1.85351 A8 2.07218 0.00028 0.00271 0.00000 0.00199 2.07418 A9 2.35951 0.00198 -0.02358 0.00000 -0.02503 2.33447 A10 1.83671 -0.00080 0.01774 0.00000 0.01996 1.85667 A11 2.05216 0.00459 0.00312 0.00000 0.00245 2.05461 A12 2.37000 -0.00279 -0.02022 0.00000 -0.02178 2.34822 A13 1.93753 -0.00098 0.00141 0.00000 0.00134 1.93887 A14 1.92150 0.00009 -0.00094 0.00000 -0.00110 1.92040 A15 1.90253 0.00168 0.00114 0.00000 0.00151 1.90404 A16 1.85309 0.00017 -0.00082 0.00000 -0.00077 1.85232 A17 1.92450 -0.00121 -0.00005 0.00000 -0.00019 1.92431 A18 1.92453 0.00019 -0.00081 0.00000 -0.00089 1.92364 A19 1.91580 0.00070 0.00067 0.00000 0.00061 1.91641 A20 1.90702 -0.00101 -0.00023 0.00000 -0.00025 1.90677 A21 1.95543 0.00064 0.00064 0.00000 0.00078 1.95621 A22 1.85845 0.00010 0.00001 0.00000 0.00004 1.85849 A23 1.91652 -0.00101 -0.00165 0.00000 -0.00165 1.91486 A24 1.90804 0.00054 0.00053 0.00000 0.00045 1.90849 A25 1.91506 -0.00015 0.00011 0.00000 0.00014 1.91520 A26 1.90192 0.00045 -0.00124 0.00000 -0.00114 1.90078 A27 1.96816 -0.00056 0.00175 0.00000 0.00153 1.96969 A28 1.85971 -0.00012 -0.00054 0.00000 -0.00057 1.85914 A29 1.91226 0.00121 0.00125 0.00000 0.00130 1.91356 A30 1.90351 -0.00082 -0.00149 0.00000 -0.00141 1.90210 A31 1.93750 -0.00076 -0.00025 0.00000 -0.00020 1.93730 A32 1.91843 0.00133 -0.00868 0.00000 -0.00866 1.90977 A33 1.93144 -0.00001 0.00060 0.00000 0.00055 1.93200 A34 1.91851 0.00061 0.00078 0.00000 0.00071 1.91922 A35 1.90813 -0.00077 0.00617 0.00000 0.00622 1.91435 A36 1.84777 -0.00038 0.00146 0.00000 0.00147 1.84924 A37 1.94561 0.00119 -0.00674 0.00000 -0.00671 1.93890 A38 1.93729 0.00013 0.00218 0.00000 0.00215 1.93943 A39 1.89251 -0.00248 -0.00947 0.00000 -0.00947 1.88304 A40 1.85333 -0.00032 0.00408 0.00000 0.00408 1.85741 A41 1.92170 -0.00007 0.00190 0.00000 0.00186 1.92355 A42 1.91337 0.00165 0.00856 0.00000 0.00862 1.92199 A43 1.90336 -0.00013 -0.00098 0.00000 -0.00105 1.90231 A44 1.90920 -0.00038 0.00073 0.00000 0.00075 1.90995 A45 1.97047 0.00046 0.00265 0.00000 0.00274 1.97320 A46 1.85766 0.00011 0.00053 0.00000 0.00054 1.85820 A47 1.90998 -0.00027 -0.00215 0.00000 -0.00219 1.90779 A48 1.90976 0.00018 -0.00091 0.00000 -0.00091 1.90885 A49 1.90678 -0.00016 -0.00268 0.00000 -0.00254 1.90424 A50 1.91221 0.00092 0.00005 0.00000 -0.00004 1.91217 A51 1.97299 -0.00158 0.00015 0.00000 0.00007 1.97306 A52 1.85989 -0.00031 0.00015 0.00000 0.00014 1.86003 A53 1.89889 0.00051 -0.00166 0.00000 -0.00169 1.89721 A54 1.90962 0.00067 0.00394 0.00000 0.00402 1.91364 A55 1.87983 -0.00358 -0.00499 0.00000 -0.00463 1.87520 A56 1.94769 0.00221 0.00007 0.00000 -0.00016 1.94753 A57 1.93276 -0.00057 0.00255 0.00000 0.00256 1.93532 A58 1.92365 0.00025 0.00120 0.00000 0.00116 1.92482 A59 1.92468 0.00223 0.00121 0.00000 0.00105 1.92572 A60 1.85584 -0.00040 0.00013 0.00000 0.00018 1.85602 D1 -1.68243 -0.00248 -0.00214 0.00000 -0.00230 -1.68474 D2 1.65736 -0.00600 -0.00205 0.00000 -0.00194 1.65542 D3 1.97145 -0.00252 -0.02142 0.00000 -0.02169 1.94976 D4 -0.97195 -0.00604 -0.02132 0.00000 -0.02133 -0.99327 D5 3.04133 0.00020 0.01232 0.00000 0.01243 3.05376 D6 -1.17961 0.00065 0.01448 0.00000 0.01461 -1.16501 D7 0.92311 0.00117 0.02028 0.00000 0.02046 0.94358 D8 0.40783 0.00018 -0.01474 0.00000 -0.01479 0.39303 D9 2.47007 0.00063 -0.01257 0.00000 -0.01262 2.45745 D10 -1.71039 0.00115 -0.00678 0.00000 -0.00676 -1.71715 D11 1.63482 -0.00187 0.00275 0.00000 0.00278 1.63761 D12 -1.64957 -0.00564 -0.04375 0.00000 -0.04375 -1.69332 D13 -2.00505 -0.00231 0.02957 0.00000 0.02967 -1.97538 D14 0.99375 -0.00608 -0.01692 0.00000 -0.01686 0.97689 D15 -0.41880 0.00261 -0.00588 0.00000 -0.00604 -0.42484 D16 -2.54515 0.00145 -0.00086 0.00000 -0.00098 -2.54613 D17 1.70328 0.00111 0.00221 0.00000 0.00209 1.70537 D18 2.22821 0.00128 0.02776 0.00000 0.02775 2.25596 D19 0.10186 0.00011 0.03278 0.00000 0.03281 0.13467 D20 -1.93290 -0.00023 0.03585 0.00000 0.03589 -1.89701 D21 0.29415 -0.02354 -0.27916 0.00000 -0.27918 0.01497 D22 -3.10043 -0.01765 -0.27369 0.00000 -0.27371 2.90904 D23 -2.66943 -0.01849 -0.22696 0.00000 -0.22692 -2.89635 D24 0.21917 -0.01261 -0.22149 0.00000 -0.22146 -0.00228 D25 1.69269 0.00302 0.02710 0.00000 0.02706 1.71974 D26 -2.54366 0.00267 0.02636 0.00000 0.02625 -2.51742 D27 -0.43054 0.00403 0.02549 0.00000 0.02543 -0.40511 D28 -1.64486 -0.00274 -0.03007 0.00000 -0.02989 -1.67475 D29 0.40198 -0.00308 -0.03080 0.00000 -0.03071 0.37127 D30 2.51511 -0.00172 -0.03167 0.00000 -0.03152 2.48358 D31 0.89355 0.00384 -0.00157 0.00000 -0.00151 0.89204 D32 3.00713 0.00316 -0.00329 0.00000 -0.00319 3.00394 D33 -1.21228 0.00371 -0.00142 0.00000 -0.00139 -1.21367 D34 -1.97209 -0.00187 -0.00850 0.00000 -0.00870 -1.98079 D35 0.14149 -0.00255 -0.01022 0.00000 -0.01038 0.13111 D36 2.20527 -0.00200 -0.00834 0.00000 -0.00858 2.19669 D37 -2.69714 -0.00132 -0.01064 0.00000 -0.01061 -2.70775 D38 1.55413 -0.00126 -0.01090 0.00000 -0.01085 1.54328 D39 -0.56307 -0.00167 -0.01183 0.00000 -0.01176 -0.57483 D40 1.45493 -0.00042 -0.01310 0.00000 -0.01314 1.44179 D41 -0.57699 -0.00036 -0.01337 0.00000 -0.01338 -0.59037 D42 -2.69419 -0.00078 -0.01430 0.00000 -0.01429 -2.70848 D43 -0.58586 -0.00002 -0.01158 0.00000 -0.01155 -0.59741 D44 -2.61778 0.00004 -0.01184 0.00000 -0.01179 -2.62957 D45 1.54820 -0.00037 -0.01278 0.00000 -0.01270 1.53550 D46 -3.04652 -0.00081 -0.00696 0.00000 -0.00698 -3.05350 D47 -1.01643 -0.00078 -0.00824 0.00000 -0.00823 -1.02466 D48 1.09985 -0.00187 -0.00985 0.00000 -0.00982 1.09004 D49 -0.91286 -0.00019 -0.00683 0.00000 -0.00684 -0.91970 D50 1.11723 -0.00016 -0.00812 0.00000 -0.00809 1.10914 D51 -3.04968 -0.00125 -0.00973 0.00000 -0.00967 -3.05935 D52 1.12005 -0.00033 -0.00745 0.00000 -0.00748 1.11257 D53 -3.13305 -0.00030 -0.00874 0.00000 -0.00873 3.14141 D54 -1.01677 -0.00139 -0.01035 0.00000 -0.01031 -1.02708 D55 -0.54550 -0.00087 0.01270 0.00000 0.01262 -0.53288 D56 1.58080 0.00072 0.00212 0.00000 0.00206 1.58286 D57 -2.68116 0.00016 0.00789 0.00000 0.00783 -2.67333 D58 -2.68388 -0.00117 0.01044 0.00000 0.01044 -2.67344 D59 -0.55758 0.00042 -0.00014 0.00000 -0.00012 -0.55770 D60 1.46364 -0.00013 0.00564 0.00000 0.00564 1.46929 D61 1.56988 -0.00124 0.01123 0.00000 0.01120 1.58107 D62 -2.58701 0.00035 0.00066 0.00000 0.00064 -2.58637 D63 -0.56579 -0.00020 0.00643 0.00000 0.00640 -0.55939 D64 1.17771 0.00015 -0.00873 0.00000 -0.00873 1.16898 D65 -3.08031 0.00000 -0.00824 0.00000 -0.00825 -3.08856 D66 -0.94935 0.00027 -0.00706 0.00000 -0.00701 -0.95636 D67 -0.95516 0.00031 0.00439 0.00000 0.00439 -0.95077 D68 1.07001 0.00016 0.00488 0.00000 0.00487 1.07488 D69 -3.08222 0.00043 0.00606 0.00000 0.00611 -3.07611 D70 -2.98796 -0.00023 -0.00680 0.00000 -0.00679 -2.99475 D71 -0.96279 -0.00038 -0.00631 0.00000 -0.00631 -0.96911 D72 1.16817 -0.00011 -0.00513 0.00000 -0.00507 1.16309 D73 -1.16216 0.00020 -0.00391 0.00000 -0.00400 -1.16615 D74 3.08956 0.00014 -0.00260 0.00000 -0.00270 3.08686 D75 0.95487 -0.00031 -0.00783 0.00000 -0.00789 0.94698 D76 2.99770 0.00025 -0.00291 0.00000 -0.00293 2.99477 D77 0.96623 0.00018 -0.00160 0.00000 -0.00163 0.96460 D78 -1.16845 -0.00027 -0.00682 0.00000 -0.00683 -1.17528 D79 0.96848 0.00016 -0.00182 0.00000 -0.00182 0.96666 D80 -1.06298 0.00010 -0.00051 0.00000 -0.00053 -1.06351 D81 3.08552 -0.00035 -0.00573 0.00000 -0.00572 3.07979 D82 -0.87147 0.00168 0.01766 0.00000 0.01742 -0.85405 D83 -3.00001 0.00109 0.02000 0.00000 0.01984 -2.98017 D84 1.23943 0.00008 0.01838 0.00000 0.01828 1.25771 D85 1.25002 0.00081 0.01318 0.00000 0.01305 1.26306 D86 -0.87853 0.00021 0.01552 0.00000 0.01546 -0.86306 D87 -2.92227 -0.00080 0.01390 0.00000 0.01391 -2.90836 D88 -3.00760 0.00109 0.01461 0.00000 0.01449 -2.99311 D89 1.14704 0.00050 0.01694 0.00000 0.01690 1.16395 D90 -0.89670 -0.00051 0.01533 0.00000 0.01535 -0.88135 Item Value Threshold Converged? Maximum Force 0.022351 0.000450 NO RMS Force 0.003794 0.000300 NO Maximum Displacement 0.675209 0.001800 NO RMS Displacement 0.182035 0.001200 NO Predicted change in Energy=-2.973746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095339 -0.882172 -1.037840 2 6 0 1.104439 -0.910400 -1.024532 3 6 0 0.701742 0.500654 -0.718765 4 6 0 -0.656937 0.520247 -0.740134 5 1 0 -1.343823 -1.196466 -2.039147 6 1 0 1.329736 -1.214569 -2.035547 7 6 0 1.738633 1.455371 -0.235426 8 1 0 2.113712 2.088335 -1.062453 9 1 0 1.299319 2.148110 0.506906 10 6 0 2.903356 0.658721 0.400224 11 1 0 3.434646 1.292494 1.131741 12 1 0 3.639435 0.400293 -0.384294 13 6 0 2.415604 -0.631419 1.087623 14 1 0 3.260148 -1.121071 1.603721 15 1 0 1.679943 -0.364488 1.870992 16 6 0 1.760677 -1.628117 0.100368 17 1 0 2.524474 -2.319257 -0.300354 18 1 0 1.028490 -2.262907 0.640835 19 6 0 -1.770794 -1.526543 0.118007 20 1 0 -2.161456 -2.520942 -0.154629 21 1 0 -1.061532 -1.687173 0.957339 22 6 0 -2.928843 -0.601714 0.568504 23 1 0 -3.699198 -0.576062 -0.225804 24 1 0 -3.415562 -1.031091 1.463296 25 6 0 -2.467709 0.835972 0.877783 26 1 0 -1.813746 0.822519 1.771271 27 1 0 -3.343352 1.457425 1.137546 28 6 0 -1.694292 1.489960 -0.293913 29 1 0 -1.245244 2.444537 0.029656 30 1 0 -2.387406 1.736526 -1.122963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.289873 1.498911 0.000000 4 C 1.499201 2.286937 1.358988 0.000000 5 H 1.078489 2.665570 2.967821 2.259723 0.000000 6 H 2.643274 1.079550 2.251729 2.938461 2.673623 7 C 3.760236 2.573279 1.490048 2.620676 4.448279 8 H 4.372931 3.164251 2.152327 3.199889 4.868100 9 H 4.159716 3.426042 2.138569 2.834075 4.965357 10 C 4.520171 2.779959 2.474717 3.741026 5.237440 11 H 5.473300 3.864209 3.394134 4.565230 6.251657 12 H 4.948730 2.924726 2.958375 4.312751 5.488264 13 C 4.111836 2.501636 2.735316 3.756001 4.922322 14 H 5.099528 3.405756 3.816985 4.850890 5.871347 15 H 4.053578 3.002213 2.900378 3.614103 5.012438 16 C 3.163666 1.486999 2.514755 3.341672 3.794966 17 H 3.963855 2.127395 3.383684 4.286906 4.387229 18 H 3.038920 2.146740 3.097184 3.534641 3.734631 19 C 1.485744 3.154678 3.305019 2.483230 2.223638 20 H 2.145282 3.743882 4.200738 3.443142 2.444211 21 H 2.151723 3.036877 3.271857 2.813861 3.049493 22 C 2.453719 4.347461 4.006672 2.851821 3.108997 23 H 2.744665 4.881053 4.557477 3.274413 3.036594 24 H 3.414864 5.160840 4.905082 3.856393 4.072660 25 C 2.916338 4.407818 3.564662 2.448720 3.728592 26 H 3.363508 4.397196 3.554090 2.781498 4.337789 27 H 3.906352 5.483067 4.552371 3.408931 4.597024 28 C 2.557182 3.758780 2.626823 1.488476 3.222662 29 H 3.497000 4.229412 2.851240 2.154431 4.188862 30 H 2.921345 4.382794 3.351654 2.149515 3.245134 6 7 8 9 10 6 H 0.000000 7 C 3.245954 0.000000 8 H 3.531389 1.106934 0.000000 9 H 4.215757 1.106318 1.769095 0.000000 10 C 3.452315 1.547670 2.192432 2.191482 0.000000 11 H 4.554967 2.184521 2.681924 2.383719 1.104108 12 H 3.266363 2.179083 2.374283 3.053727 1.106375 13 C 3.357583 2.561922 3.480091 3.051083 1.541065 14 H 4.120619 3.512196 4.327018 3.966786 2.177927 15 H 4.013269 2.784300 3.848324 2.884225 2.169529 16 C 2.217851 3.101797 3.910090 3.825966 2.573958 17 H 2.378787 3.856109 4.491814 4.702132 3.082648 18 H 2.890118 3.885579 4.797104 4.421352 3.479788 19 C 3.787929 4.618745 5.436011 4.804155 5.167466 20 H 4.175271 5.570304 6.351901 5.849328 6.005867 21 H 3.859907 4.374836 5.330684 4.526135 4.640467 22 C 5.029132 5.163645 5.943378 5.044073 5.969217 23 H 5.382660 5.804896 6.448947 5.739612 6.746133 24 H 5.898595 5.969412 6.832504 5.766464 6.626788 25 C 5.206995 4.395019 5.130531 4.006214 5.395166 26 H 5.340699 4.128768 5.005718 3.612061 4.915044 27 H 6.248666 5.264183 5.917566 4.735942 6.340578 28 C 4.415032 3.433597 3.930598 3.167992 4.723467 29 H 4.927945 3.154717 3.549953 2.605847 4.531814 30 H 4.833106 4.229771 4.515251 4.051890 5.610162 11 12 13 14 15 11 H 0.000000 12 H 1.770966 0.000000 13 C 2.177575 2.174565 0.000000 14 H 2.465463 2.531918 1.104251 0.000000 15 H 2.524097 3.083961 1.107302 1.772258 0.000000 16 C 3.520777 2.806969 1.548228 2.183020 2.176784 17 H 3.990495 2.940431 2.187951 2.366932 3.041233 18 H 4.321047 3.867887 2.187568 2.685374 2.354075 19 C 6.005933 5.765031 4.389457 5.261381 4.041153 20 H 6.892996 6.498977 5.105190 5.869005 4.848689 21 H 5.396707 5.315692 3.636215 4.406268 3.178040 22 C 6.663275 6.712236 5.369681 6.296428 4.795170 23 H 7.498410 7.404993 6.254515 7.216418 5.777237 24 H 7.241155 7.432054 5.856907 6.677793 5.155070 25 C 5.925427 6.251388 5.103333 6.096338 4.430641 26 H 5.308059 5.878939 4.524236 5.435993 3.691178 27 H 6.780006 7.224461 6.126282 7.104377 5.393589 28 C 5.327051 5.444647 4.827021 5.913118 4.417154 29 H 4.944002 5.311344 4.897204 5.957331 4.453971 30 H 6.259164 6.217231 5.793337 6.891699 5.470041 16 17 18 19 20 16 C 0.000000 17 H 1.105277 0.000000 18 H 1.109577 1.768326 0.000000 19 C 3.532976 4.387795 2.941356 0.000000 20 H 4.030545 4.692532 3.297743 1.102623 0.000000 21 H 2.950043 3.852370 2.190853 1.110556 1.772422 22 C 4.823303 5.783038 4.292468 1.548978 2.189804 23 H 5.569869 6.463619 5.093874 2.177237 2.480378 24 H 5.385858 6.328812 4.684380 2.181866 2.531821 25 C 4.955336 6.022073 4.677885 2.577679 3.525413 26 H 4.644786 5.743043 4.344658 2.872842 3.874110 27 H 6.053712 7.124764 5.761996 3.523700 4.346723 28 C 4.670618 5.684026 4.729831 3.045459 4.040418 29 H 5.062319 6.083865 5.263405 4.006680 5.052662 30 H 5.479412 6.422820 5.547503 3.545114 4.372043 21 22 23 24 25 21 H 0.000000 22 C 2.194599 0.000000 23 H 3.097043 1.106811 0.000000 24 H 2.495575 1.105402 1.772163 0.000000 25 C 2.889623 1.541181 2.174468 2.174208 0.000000 26 H 2.743513 2.172217 3.082088 2.469116 1.107325 27 H 3.889431 2.176162 2.473948 2.510785 1.104732 28 C 3.472778 2.577397 2.879711 3.522252 1.548788 29 H 4.238558 3.522003 3.900149 4.341151 2.191168 30 H 4.219871 2.936252 2.806021 3.924990 2.195547 26 27 28 29 30 26 H 0.000000 27 H 1.773247 0.000000 28 C 2.173644 2.183926 0.000000 29 H 2.446908 2.569799 1.103430 0.000000 30 H 3.088864 2.470148 1.108389 1.770408 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092179 -0.816866 -1.019231 2 6 0 1.107664 -0.839506 -1.005888 3 6 0 0.701390 0.570834 -0.701560 4 6 0 -0.657334 0.586963 -0.722953 5 1 0 -1.339861 -1.132809 -2.020217 6 1 0 1.333736 -1.144134 -2.016592 7 6 0 1.735856 1.528668 -0.219192 8 1 0 2.109335 2.161737 -1.046863 9 1 0 1.294784 2.221047 0.522432 10 6 0 2.902591 0.735620 0.417272 11 1 0 3.432269 1.371482 1.148145 12 1 0 3.639327 0.478258 -0.366979 13 6 0 2.418106 -0.555051 1.105985 14 1 0 3.263885 -1.042034 1.622584 15 1 0 1.681767 -0.289186 1.889080 16 6 0 1.765713 -1.554411 0.119745 17 1 0 2.531260 -2.244021 -0.280270 18 1 0 1.035134 -2.190503 0.660857 19 6 0 -1.766005 -1.461768 0.137271 20 1 0 -2.154145 -2.457431 -0.134352 21 1 0 -1.056343 -1.619744 0.976768 22 6 0 -2.926396 -0.539417 0.586823 23 1 0 -3.696809 -0.516527 -0.207514 24 1 0 -3.412030 -0.969114 1.482050 25 6 0 -2.468908 0.899747 0.894637 26 1 0 -1.814918 0.888862 1.788139 27 1 0 -3.346124 1.519244 1.153764 28 6 0 -1.697144 1.554498 -0.277723 29 1 0 -1.250519 2.510539 0.044874 30 1 0 -2.390877 1.798462 -1.107026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639699 0.6846278 0.5945593 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8827116939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Lowest energy guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000081 0.001226 -0.004329 Ang= -0.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 0.006262 -0.005796 0.019765 Ang= 2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.741345066949E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.069891847 0.002365762 -0.002755381 2 6 -0.069381187 0.004474859 -0.002603363 3 6 -0.016512117 -0.002755084 -0.000377504 4 6 0.016663319 -0.002268097 -0.001322614 5 1 0.000087895 0.002981935 0.001522218 6 1 -0.000263241 0.002701472 0.001286708 7 6 -0.001520406 -0.002362543 -0.000742511 8 1 -0.000066118 -0.000332964 -0.000072695 9 1 -0.000137422 0.000567516 0.000387919 10 6 -0.001359920 -0.000423681 -0.000793418 11 1 -0.000084643 0.000156768 -0.000131549 12 1 0.000040116 -0.000124609 0.000066649 13 6 -0.000539643 0.000140034 0.000092523 14 1 -0.000100508 -0.000042129 -0.000103283 15 1 0.000095019 -0.000009462 0.000053721 16 6 0.002989303 0.000342508 0.001646903 17 1 0.001470479 -0.001704842 0.000855484 18 1 -0.000078921 0.000250151 0.000238771 19 6 -0.003126245 -0.000237856 0.001879733 20 1 -0.000908205 -0.001845335 0.001080912 21 1 -0.000202018 0.000549568 -0.000474766 22 6 -0.000019325 0.000298241 0.000858531 23 1 0.000048130 -0.000126879 0.000063733 24 1 0.000056806 -0.000022887 -0.000255224 25 6 0.000906875 -0.000491027 -0.000854023 26 1 -0.000085450 0.000142566 0.000018889 27 1 0.000193745 0.000037632 -0.000156168 28 6 0.001264560 -0.002456003 0.000036880 29 1 0.000047821 0.001017495 0.000343588 30 1 0.000629451 -0.000823109 0.000209339 ------------------------------------------------------------------- Cartesian Forces: Max 0.069891847 RMS 0.010742264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060176625 RMS 0.005010241 Search for a local minimum. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00440 0.00451 0.00470 0.00882 Eigenvalues --- 0.00990 0.01381 0.01391 0.01922 0.02144 Eigenvalues --- 0.02720 0.02815 0.03237 0.03684 0.03978 Eigenvalues --- 0.04160 0.04241 0.04533 0.04778 0.04790 Eigenvalues --- 0.05120 0.05152 0.05651 0.05902 0.05935 Eigenvalues --- 0.05996 0.07205 0.07432 0.07834 0.08183 Eigenvalues --- 0.08307 0.08319 0.08333 0.08420 0.08498 Eigenvalues --- 0.08559 0.08780 0.08973 0.09110 0.10770 Eigenvalues --- 0.11701 0.12228 0.12248 0.12827 0.14166 Eigenvalues --- 0.16358 0.16840 0.18664 0.19966 0.22045 Eigenvalues --- 0.22744 0.24392 0.25601 0.26557 0.26855 Eigenvalues --- 0.27104 0.27143 0.27720 0.27800 0.28050 Eigenvalues --- 0.29152 0.29389 0.32073 0.32601 0.32629 Eigenvalues --- 0.32825 0.32863 0.32890 0.32890 0.32905 Eigenvalues --- 0.32948 0.32961 0.33030 0.33131 0.33136 Eigenvalues --- 0.33154 0.33210 0.33223 0.35383 0.36580 Eigenvalues --- 0.41460 0.59209 0.732531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.70008737D-03 EMin= 2.59662264D-03 Quartic linear search produced a step of -0.09649. Iteration 1 RMS(Cart)= 0.03522268 RMS(Int)= 0.00043891 Iteration 2 RMS(Cart)= 0.00069472 RMS(Int)= 0.00013223 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00013223 Iteration 1 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.06018 0.00000 0.00000 0.00000 4.15740 R2 2.83308 -0.00599 -0.00055 0.00076 0.00033 2.83341 R3 2.03805 -0.00230 0.00010 -0.00748 -0.00737 2.03068 R4 2.80765 0.00464 -0.00024 0.02540 0.02517 2.83282 R5 2.83253 -0.00639 -0.00051 -0.00077 -0.00115 2.83138 R6 2.04005 -0.00202 0.00007 -0.00607 -0.00600 2.03406 R7 2.81002 0.00419 -0.00013 0.02111 0.02099 2.83101 R8 2.56812 -0.02527 -0.00020 -0.02830 -0.02835 2.53977 R9 2.81578 -0.00349 0.00010 -0.00799 -0.00790 2.80789 R10 2.81281 -0.00334 0.00007 -0.00739 -0.00731 2.80550 R11 2.09180 -0.00016 0.00001 -0.00058 -0.00057 2.09123 R12 2.09064 0.00067 -0.00005 0.00285 0.00281 2.09344 R13 2.92467 -0.00115 0.00007 -0.00591 -0.00591 2.91877 R14 2.08646 -0.00004 0.00000 -0.00020 -0.00020 2.08627 R15 2.09075 0.00001 0.00000 0.00004 0.00004 2.09079 R16 2.91219 -0.00045 0.00000 -0.00310 -0.00307 2.90912 R17 2.08673 -0.00011 0.00000 -0.00037 -0.00036 2.08637 R18 2.09250 -0.00003 0.00000 0.00000 0.00000 2.09250 R19 2.92573 -0.00089 0.00001 -0.00291 -0.00295 2.92278 R20 2.08867 0.00177 -0.00011 0.00735 0.00724 2.09591 R21 2.09680 0.00003 -0.00002 0.00061 0.00059 2.09738 R22 2.08366 0.00172 -0.00011 0.00705 0.00694 2.09060 R23 2.09865 -0.00057 0.00002 -0.00183 -0.00181 2.09684 R24 2.92714 -0.00028 -0.00001 -0.00086 -0.00087 2.92627 R25 2.09157 -0.00008 0.00000 -0.00017 -0.00017 2.09140 R26 2.08891 -0.00022 0.00001 -0.00071 -0.00071 2.08820 R27 2.91241 -0.00041 0.00002 -0.00214 -0.00219 2.91022 R28 2.09254 -0.00004 0.00000 -0.00005 -0.00005 2.09249 R29 2.08764 -0.00017 0.00001 -0.00072 -0.00071 2.08694 R30 2.92679 -0.00082 0.00009 -0.00653 -0.00646 2.92032 R31 2.08518 0.00100 -0.00006 0.00398 0.00392 2.08910 R32 2.09455 -0.00073 0.00003 -0.00270 -0.00267 2.09188 A1 2.12274 -0.00163 0.00036 -0.02917 -0.02904 2.09371 A2 1.96510 -0.00058 -0.00001 0.00136 0.00110 1.96620 A3 2.08420 0.00152 -0.00015 0.00424 0.00339 2.08759 A4 2.10872 -0.00175 0.00027 -0.02339 -0.02333 2.08539 A5 2.00272 -0.00053 0.00023 -0.00588 -0.00579 1.99693 A6 2.07187 0.00171 -0.00023 0.00873 0.00783 2.07970 A7 1.85351 -0.00585 0.00000 0.00594 0.00582 1.85933 A8 2.07418 0.00264 0.00012 0.00050 0.00046 2.07464 A9 2.33447 0.00330 -0.00032 0.00234 0.00142 2.33589 A10 1.85667 -0.00571 0.00014 0.00451 0.00476 1.86143 A11 2.05461 0.00253 0.00013 -0.00146 -0.00134 2.05326 A12 2.34822 0.00325 -0.00025 0.00171 0.00111 2.34933 A13 1.93887 -0.00038 0.00004 -0.00381 -0.00378 1.93510 A14 1.92040 0.00071 0.00000 0.00392 0.00390 1.92430 A15 1.90404 -0.00058 -0.00001 0.00068 0.00068 1.90472 A16 1.85232 -0.00005 -0.00002 0.00038 0.00037 1.85269 A17 1.92431 0.00048 0.00001 -0.00269 -0.00261 1.92169 A18 1.92364 -0.00016 -0.00001 0.00155 0.00145 1.92509 A19 1.91641 -0.00009 0.00002 -0.00243 -0.00241 1.91400 A20 1.90677 0.00009 0.00000 0.00144 0.00148 1.90825 A21 1.95621 -0.00007 0.00000 0.00046 0.00039 1.95660 A22 1.85849 -0.00001 0.00000 -0.00024 -0.00025 1.85823 A23 1.91486 -0.00013 -0.00003 0.00238 0.00238 1.91724 A24 1.90849 0.00021 0.00002 -0.00164 -0.00162 1.90688 A25 1.91520 0.00017 0.00000 0.00013 0.00013 1.91533 A26 1.90078 -0.00010 -0.00003 0.00348 0.00353 1.90431 A27 1.96969 -0.00005 0.00006 -0.00640 -0.00651 1.96318 A28 1.85914 -0.00002 -0.00001 0.00082 0.00079 1.85993 A29 1.91356 -0.00003 0.00002 -0.00184 -0.00180 1.91176 A30 1.90210 0.00004 -0.00004 0.00430 0.00434 1.90643 A31 1.93730 -0.00100 -0.00001 -0.00147 -0.00155 1.93574 A32 1.90977 0.00149 -0.00017 0.02254 0.02239 1.93216 A33 1.93200 0.00015 0.00002 -0.00620 -0.00626 1.92573 A34 1.91922 -0.00019 0.00002 -0.00147 -0.00164 1.91758 A35 1.91435 -0.00014 0.00012 -0.00988 -0.00971 1.90464 A36 1.84924 -0.00026 0.00003 -0.00347 -0.00345 1.84580 A37 1.93890 0.00144 -0.00014 0.01996 0.01981 1.95871 A38 1.93943 -0.00052 0.00005 -0.01183 -0.01171 1.92772 A39 1.88304 -0.00036 -0.00019 0.00987 0.00948 1.89252 A40 1.85741 -0.00017 0.00008 -0.00536 -0.00528 1.85213 A41 1.92355 -0.00035 0.00004 -0.00148 -0.00173 1.92182 A42 1.92199 -0.00004 0.00016 -0.01165 -0.01138 1.91061 A43 1.90231 0.00024 -0.00001 -0.00031 -0.00037 1.90194 A44 1.90995 0.00012 0.00001 -0.00037 -0.00034 1.90961 A45 1.97320 -0.00080 0.00004 -0.00222 -0.00212 1.97108 A46 1.85820 -0.00016 0.00001 -0.00093 -0.00092 1.85728 A47 1.90779 0.00025 -0.00004 0.00186 0.00180 1.90958 A48 1.90885 0.00038 -0.00002 0.00203 0.00201 1.91086 A49 1.90424 -0.00019 -0.00007 0.00521 0.00518 1.90942 A50 1.91217 0.00009 0.00001 -0.00156 -0.00156 1.91061 A51 1.97306 0.00043 0.00001 -0.00061 -0.00067 1.97239 A52 1.86003 0.00004 0.00000 -0.00051 -0.00051 1.85952 A53 1.89721 -0.00003 -0.00003 0.00252 0.00246 1.89967 A54 1.91364 -0.00036 0.00007 -0.00495 -0.00483 1.90881 A55 1.87520 -0.00019 -0.00013 0.00322 0.00296 1.87816 A56 1.94753 0.00069 0.00002 0.00563 0.00566 1.95319 A57 1.93532 -0.00069 0.00005 -0.00800 -0.00789 1.92743 A58 1.92482 -0.00037 0.00003 0.00015 0.00015 1.92497 A59 1.92572 0.00048 0.00004 -0.00245 -0.00234 1.92338 A60 1.85602 0.00009 0.00000 0.00129 0.00129 1.85731 D1 -1.68474 0.00038 -0.00003 -0.00824 -0.00788 -1.69262 D2 1.65542 -0.00027 -0.00005 -0.02813 -0.02776 1.62766 D3 1.94976 0.00132 -0.00040 0.03811 0.03751 1.98727 D4 -0.99327 0.00066 -0.00042 0.01822 0.01764 -0.97564 D5 3.05376 -0.00099 0.00023 -0.01047 -0.01019 3.04357 D6 -1.16501 -0.00061 0.00027 -0.01192 -0.01172 -1.17673 D7 0.94358 -0.00120 0.00038 -0.02710 -0.02676 0.91682 D8 0.39303 0.00089 -0.00029 0.04518 0.04515 0.43818 D9 2.45745 0.00127 -0.00024 0.04372 0.04362 2.50108 D10 -1.71715 0.00067 -0.00014 0.02855 0.02858 -1.68856 D11 1.63761 -0.00041 0.00005 0.00361 0.00324 1.64084 D12 -1.69332 0.00035 -0.00086 0.04290 0.04162 -1.65169 D13 -1.97538 -0.00117 0.00057 -0.03894 -0.03824 -2.01362 D14 0.97689 -0.00041 -0.00034 0.00035 0.00015 0.97704 D15 -0.42484 0.00133 -0.00010 0.02197 0.02179 -0.40305 D16 -2.54613 0.00122 0.00000 0.00974 0.00971 -2.53642 D17 1.70537 0.00056 0.00005 0.00411 0.00420 1.70957 D18 2.25596 -0.00040 0.00055 -0.02877 -0.02849 2.22747 D19 0.13467 -0.00050 0.00064 -0.04100 -0.04057 0.09411 D20 -1.89701 -0.00117 0.00070 -0.04663 -0.04608 -1.94309 D21 0.01497 -0.00034 -0.00550 -0.00426 -0.00975 0.00523 D22 2.90904 0.00001 -0.00540 0.02010 0.01478 2.92382 D23 -2.89635 -0.00088 -0.00448 -0.05187 -0.05643 -2.95278 D24 -0.00228 -0.00053 -0.00437 -0.02751 -0.03190 -0.03419 D25 1.71974 -0.00031 0.00054 -0.02327 -0.02276 1.69698 D26 -2.51742 -0.00016 0.00053 -0.02268 -0.02219 -2.53961 D27 -0.40511 -0.00029 0.00051 -0.01790 -0.01752 -0.42263 D28 -1.67475 -0.00054 -0.00061 0.02959 0.02894 -1.64581 D29 0.37127 -0.00039 -0.00062 0.03018 0.02951 0.40078 D30 2.48358 -0.00052 -0.00064 0.03496 0.03418 2.51776 D31 0.89204 0.00017 -0.00004 0.01212 0.01216 0.90421 D32 3.00394 0.00000 -0.00008 0.01781 0.01775 3.02169 D33 -1.21367 0.00011 -0.00003 0.01783 0.01782 -1.19585 D34 -1.98079 0.00061 -0.00015 -0.01500 -0.01507 -1.99586 D35 0.13111 0.00045 -0.00019 -0.00932 -0.00948 0.12162 D36 2.19669 0.00056 -0.00014 -0.00930 -0.00941 2.18727 D37 -2.70775 -0.00049 -0.00021 0.00423 0.00407 -2.70368 D38 1.54328 -0.00048 -0.00022 0.00507 0.00490 1.54817 D39 -0.57483 -0.00076 -0.00024 0.00586 0.00567 -0.56917 D40 1.44179 0.00005 -0.00026 0.01025 0.00999 1.45178 D41 -0.59037 0.00006 -0.00026 0.01110 0.01082 -0.57955 D42 -2.70848 -0.00022 -0.00028 0.01188 0.01159 -2.69689 D43 -0.59741 -0.00008 -0.00023 0.01047 0.01023 -0.58718 D44 -2.62957 -0.00007 -0.00024 0.01131 0.01106 -2.61851 D45 1.53550 -0.00035 -0.00026 0.01210 0.01183 1.54733 D46 -3.05350 0.00012 -0.00014 0.00730 0.00717 -3.04633 D47 -1.02466 0.00013 -0.00016 0.01034 0.01020 -1.01446 D48 1.09004 0.00007 -0.00020 0.01403 0.01388 1.10392 D49 -0.91970 -0.00014 -0.00013 0.00620 0.00604 -0.91366 D50 1.10914 -0.00012 -0.00016 0.00923 0.00907 1.11821 D51 -3.05935 -0.00018 -0.00020 0.01292 0.01276 -3.04660 D52 1.11257 -0.00010 -0.00014 0.00631 0.00616 1.11873 D53 3.14141 -0.00008 -0.00017 0.00935 0.00919 -3.13259 D54 -1.02708 -0.00014 -0.00021 0.01304 0.01287 -1.01421 D55 -0.53288 -0.00037 0.00026 -0.02491 -0.02466 -0.55753 D56 1.58286 0.00072 0.00005 0.00146 0.00143 1.58430 D57 -2.67333 0.00022 0.00016 -0.00932 -0.00922 -2.68255 D58 -2.67344 -0.00053 0.00021 -0.01930 -0.01904 -2.69248 D59 -0.55770 0.00056 0.00000 0.00708 0.00705 -0.55065 D60 1.46929 0.00006 0.00011 -0.00370 -0.00360 1.46568 D61 1.58107 -0.00051 0.00022 -0.02169 -0.02144 1.55963 D62 -2.58637 0.00058 0.00001 0.00469 0.00465 -2.58172 D63 -0.55939 0.00008 0.00013 -0.00609 -0.00600 -0.56539 D64 1.16898 0.00076 -0.00017 0.01954 0.01935 1.18833 D65 -3.08856 0.00077 -0.00016 0.01804 0.01785 -3.07071 D66 -0.95636 0.00080 -0.00014 0.01887 0.01874 -0.93762 D67 -0.95077 -0.00056 0.00009 -0.01021 -0.01008 -0.96085 D68 1.07488 -0.00055 0.00010 -0.01171 -0.01158 1.06330 D69 -3.07611 -0.00052 0.00011 -0.01089 -0.01070 -3.08680 D70 -2.99475 -0.00012 -0.00014 0.00424 0.00409 -2.99066 D71 -0.96911 -0.00011 -0.00012 0.00274 0.00260 -0.96651 D72 1.16309 -0.00008 -0.00011 0.00357 0.00348 1.16657 D73 -1.16615 0.00003 -0.00007 -0.00143 -0.00155 -1.16770 D74 3.08686 0.00004 -0.00004 -0.00290 -0.00300 3.08386 D75 0.94698 0.00014 -0.00015 0.00505 0.00482 0.95180 D76 2.99477 0.00008 -0.00006 -0.00087 -0.00093 2.99384 D77 0.96460 0.00009 -0.00003 -0.00235 -0.00238 0.96222 D78 -1.17528 0.00019 -0.00013 0.00560 0.00543 -1.16984 D79 0.96666 -0.00008 -0.00004 -0.00195 -0.00198 0.96468 D80 -1.06351 -0.00007 -0.00001 -0.00342 -0.00343 -1.06694 D81 3.07979 0.00003 -0.00011 0.00452 0.00438 3.08418 D82 -0.85405 0.00055 0.00037 -0.02228 -0.02196 -0.87601 D83 -2.98017 0.00004 0.00041 -0.03128 -0.03086 -3.01104 D84 1.25771 -0.00013 0.00037 -0.03147 -0.03111 1.22660 D85 1.26306 0.00057 0.00027 -0.01429 -0.01408 1.24899 D86 -0.86306 0.00007 0.00031 -0.02330 -0.02298 -0.88604 D87 -2.90836 -0.00011 0.00027 -0.02349 -0.02323 -2.93159 D88 -2.99311 0.00040 0.00030 -0.01622 -0.01597 -3.00908 D89 1.16395 -0.00010 0.00034 -0.02522 -0.02487 1.13907 D90 -0.88135 -0.00028 0.00030 -0.02542 -0.02512 -0.90648 Item Value Threshold Converged? Maximum Force 0.019047 0.000450 NO RMS Force 0.001779 0.000300 NO Maximum Displacement 0.152499 0.001800 NO RMS Displacement 0.035178 0.001200 NO Predicted change in Energy=-8.847614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095357 -0.888675 -1.035080 2 6 0 1.104104 -0.924921 -1.002596 3 6 0 0.696241 0.481697 -0.686386 4 6 0 -0.647326 0.504938 -0.710684 5 1 0 -1.343840 -1.150574 -2.047208 6 1 0 1.331509 -1.194682 -2.019505 7 6 0 1.734290 1.446373 -0.239551 8 1 0 2.089372 2.063874 -1.086450 9 1 0 1.308369 2.152959 0.499743 10 6 0 2.914897 0.667970 0.381633 11 1 0 3.452858 1.316204 1.095228 12 1 0 3.639584 0.406548 -0.412470 13 6 0 2.452128 -0.618066 1.090033 14 1 0 3.308682 -1.090862 1.601623 15 1 0 1.720062 -0.354558 1.877916 16 6 0 1.808458 -1.631520 0.114955 17 1 0 2.584263 -2.317521 -0.282097 18 1 0 1.096726 -2.273225 0.674867 19 6 0 -1.828953 -1.538150 0.099474 20 1 0 -2.242155 -2.525585 -0.180040 21 1 0 -1.141684 -1.721652 0.951058 22 6 0 -2.968939 -0.592291 0.550788 23 1 0 -3.730574 -0.538883 -0.250392 24 1 0 -3.474696 -1.022116 1.434275 25 6 0 -2.474431 0.827983 0.882368 26 1 0 -1.829962 0.792387 1.782090 27 1 0 -3.337344 1.467696 1.138796 28 6 0 -1.681277 1.476861 -0.274362 29 1 0 -1.235425 2.433156 0.055573 30 1 0 -2.360461 1.721406 -1.113589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.282396 1.498303 0.000000 4 C 1.499374 2.279740 1.343987 0.000000 5 H 1.074587 2.671061 2.945858 2.238783 0.000000 6 H 2.636743 1.076377 2.234059 2.918477 2.675856 7 C 3.753960 2.569514 1.485869 2.603912 4.414368 8 H 4.343119 3.148123 2.145729 3.171907 4.800279 9 H 4.169547 3.431048 2.138859 2.829461 4.943127 10 C 4.529058 2.780713 2.469372 3.729500 5.229074 11 H 5.485067 3.865249 3.386663 4.553128 6.242452 12 H 4.948224 2.923990 2.957016 4.298396 5.470970 13 C 4.144151 2.508071 2.729154 3.756372 4.953304 14 H 5.136989 3.416088 3.812188 4.852149 5.912994 15 H 4.086246 3.000344 2.884991 3.611662 5.042592 16 C 3.210380 1.498104 2.518900 3.358126 3.852693 17 H 4.018480 2.156229 3.400543 4.311975 4.461768 18 H 3.105822 2.152176 3.098870 3.560852 3.824448 19 C 1.499065 3.192716 3.327756 2.495358 2.234680 20 H 2.173870 3.799497 4.234891 3.465420 2.486753 21 H 2.154238 3.081413 3.303624 2.821964 3.058856 22 C 2.472475 4.371879 4.014672 2.860964 3.114838 23 H 2.771725 4.908050 4.563810 3.287530 3.049462 24 H 3.431731 5.187793 4.914811 3.863518 4.083843 25 C 2.919823 4.408137 3.554443 2.445504 3.711515 26 H 3.361854 4.394583 3.545645 2.774018 4.321451 27 H 3.912126 5.480569 4.535779 3.403481 4.580396 28 C 2.552989 3.749296 2.610116 1.484609 3.187517 29 H 3.499101 4.227268 2.844298 2.156626 4.156509 30 H 2.901582 4.361030 3.326081 2.139383 3.186446 6 7 8 9 10 6 H 0.000000 7 C 3.210240 0.000000 8 H 3.473202 1.106630 0.000000 9 H 4.189731 1.107803 1.770286 0.000000 10 C 3.426668 1.544544 2.187535 2.190907 0.000000 11 H 4.528380 2.179921 2.679146 2.377728 1.104004 12 H 3.236311 2.177449 2.367306 3.052318 1.106396 13 C 3.355219 2.558319 3.472963 3.055357 1.539440 14 H 4.127052 3.508019 4.320280 3.967086 2.176450 15 H 4.005829 2.779788 3.843523 2.890759 2.170727 16 C 2.230297 3.099129 3.895924 3.836721 2.565732 17 H 2.418417 3.858907 4.482022 4.714273 3.076201 18 H 2.911704 3.883048 4.785187 4.434701 3.470211 19 C 3.820545 4.660367 5.452914 4.860791 5.239342 20 H 4.233912 5.620686 6.375488 5.912453 6.091754 21 H 3.901106 4.441301 5.377859 4.606414 4.742403 22 C 5.046101 5.186631 5.943255 5.082752 6.019668 23 H 5.402270 5.814301 6.430017 5.761915 6.783675 24 H 5.920978 6.002388 6.843701 5.816542 6.692634 25 C 5.195885 4.399368 5.121716 4.026356 5.414905 26 H 5.328740 4.149533 5.020596 3.653039 4.948783 27 H 6.233885 5.255641 5.895456 4.739264 6.348495 28 C 4.388570 3.415880 3.901521 3.161381 4.712690 29 H 4.904723 3.143253 3.534807 2.597438 4.521877 30 H 4.791128 4.196018 4.463075 4.031054 5.583442 11 12 13 14 15 11 H 0.000000 12 H 1.770732 0.000000 13 C 2.177817 2.171958 0.000000 14 H 2.463979 2.531463 1.104059 0.000000 15 H 2.531132 3.083783 1.107302 1.772625 0.000000 16 C 3.514835 2.790147 1.546666 2.180176 2.178641 17 H 3.981889 2.924252 2.188229 2.361753 3.043965 18 H 4.314170 3.850924 2.179227 2.673875 2.348863 19 C 6.085753 5.826563 4.489479 5.371389 4.142373 20 H 6.987047 6.576191 5.223793 6.003712 4.964645 21 H 5.509915 5.408231 3.762007 4.541684 3.304179 22 C 6.721476 6.752638 5.447882 6.384462 4.878986 23 H 7.540142 7.432317 6.326833 7.299711 5.854323 24 H 7.319406 7.487625 5.950547 6.785791 5.256230 25 C 5.951170 6.263816 5.138596 6.135446 4.470267 26 H 5.352976 5.906005 4.561208 5.475844 3.731934 27 H 6.792032 7.225648 6.153923 7.136533 5.426257 28 C 5.316100 5.429199 4.830665 5.917112 4.422159 29 H 4.930361 5.300181 4.896745 5.954653 4.452772 30 H 6.231993 6.182311 5.787063 6.886249 5.468948 16 17 18 19 20 16 C 0.000000 17 H 1.109108 0.000000 18 H 1.109887 1.769324 0.000000 19 C 3.638642 4.497721 3.070996 0.000000 20 H 4.158586 4.831979 3.455819 1.106296 0.000000 21 H 3.067658 3.969686 2.321852 1.109598 1.771082 22 C 4.908510 5.874365 4.401201 1.548516 2.190879 23 H 5.657580 6.560619 5.212186 2.176488 2.483410 24 H 5.479388 6.429229 4.799987 2.180929 2.526972 25 C 4.998121 6.069642 4.734312 2.574519 3.525490 26 H 4.678970 5.780811 4.380574 2.874474 3.876699 27 H 6.093658 7.170233 5.819855 3.520020 4.345694 28 C 4.689546 5.708959 4.762508 3.041686 4.042654 29 H 5.078419 6.105159 5.288902 4.015654 5.065386 30 H 5.489201 6.438525 5.577437 3.518342 4.349993 21 22 23 24 25 21 H 0.000000 22 C 2.185071 0.000000 23 H 3.089462 1.106721 0.000000 24 H 2.483102 1.105029 1.771183 0.000000 25 C 2.877772 1.540020 2.174710 2.174396 0.000000 26 H 2.735823 2.175018 3.084735 2.473569 1.107296 27 H 3.876611 2.173711 2.472010 2.511043 1.104359 28 C 3.467463 2.573001 2.874616 3.518619 1.545368 29 H 4.251248 3.521880 3.892609 4.342127 2.189820 30 H 4.195573 2.914377 2.780508 3.906411 2.189758 26 27 28 29 30 26 H 0.000000 27 H 1.772589 0.000000 28 C 2.172465 2.177076 0.000000 29 H 2.454885 2.554125 1.105505 0.000000 30 H 3.086983 2.468179 1.106976 1.771788 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095824 -0.824157 -1.012865 2 6 0 1.103652 -0.861127 -0.982225 3 6 0 0.696735 0.548389 -0.677928 4 6 0 -0.646845 0.572034 -0.701108 5 1 0 -1.345423 -1.094783 -2.022419 6 1 0 1.329933 -1.139875 -1.996959 7 6 0 1.735658 1.516460 -0.240567 8 1 0 2.090183 2.126368 -1.093182 9 1 0 1.310785 2.229679 0.492938 10 6 0 2.916527 0.742977 0.386241 11 1 0 3.455484 1.397179 1.093610 12 1 0 3.640313 0.474288 -0.406258 13 6 0 2.453878 -0.536603 1.106314 14 1 0 3.310724 -1.005301 1.621178 15 1 0 1.722708 -0.265879 1.892581 16 6 0 1.808790 -1.558250 0.140769 17 1 0 2.583894 -2.248052 -0.251031 18 1 0 1.097322 -2.194707 0.706971 19 6 0 -1.828592 -1.463349 0.128047 20 1 0 -2.242515 -2.453001 -0.142416 21 1 0 -1.140566 -1.639712 0.980527 22 6 0 -2.967706 -0.513056 0.572192 23 1 0 -3.730107 -0.466307 -0.228676 24 1 0 -3.472785 -0.934907 1.459900 25 6 0 -2.472232 0.909835 0.890853 26 1 0 -1.826892 0.881813 1.790217 27 1 0 -3.334604 1.552162 1.142524 28 6 0 -1.679927 1.548209 -0.272287 29 1 0 -1.233319 2.507149 0.048834 30 1 0 -2.359829 1.785718 -1.112952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6799612 0.6756890 0.5870217 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.3163789434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004182 -0.000334 0.001344 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.735700266261E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.062225168 -0.000835749 0.006215108 2 6 -0.062788990 0.001786901 0.002357748 3 6 -0.001756787 -0.002819761 -0.001762212 4 6 0.001732776 -0.003235444 -0.001303242 5 1 0.000078774 -0.000071516 0.000212791 6 1 0.000226178 0.000082065 0.000365706 7 6 -0.000205730 0.000235202 0.000666608 8 1 -0.000044446 0.000317210 -0.000344057 9 1 0.000068139 0.000152466 -0.000012412 10 6 0.000408683 0.000094404 0.000233485 11 1 0.000240709 0.000054785 0.000135952 12 1 0.000231406 -0.000039071 -0.000040641 13 6 0.000175718 0.000049847 -0.000420924 14 1 0.000025629 -0.000058962 0.000253855 15 1 0.000090979 -0.000022766 -0.000112412 16 6 -0.002431113 0.000510808 -0.001865850 17 1 -0.001125687 0.000933838 -0.000261538 18 1 -0.000083412 -0.000109945 -0.000638998 19 6 0.002020024 0.001494236 -0.002185794 20 1 0.000700737 0.001130601 -0.000405147 21 1 0.000413456 0.000042300 -0.000514488 22 6 0.000732626 -0.000219055 -0.000923641 23 1 -0.000001569 0.000032707 0.000021197 24 1 0.000033033 -0.000070405 -0.000067835 25 6 -0.000415243 -0.000195701 0.000324828 26 1 -0.000088643 -0.000191147 -0.000018659 27 1 -0.000292056 0.000213032 0.000405555 28 6 0.000148176 0.000474375 0.000201290 29 1 -0.000068288 0.000112528 -0.000010024 30 1 -0.000250246 0.000152216 -0.000506252 ------------------------------------------------------------------- Cartesian Forces: Max 0.062788990 RMS 0.009382032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059740648 RMS 0.004700884 Search for a local minimum. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 4 6 7 DE= -5.64D-04 DEPred=-8.85D-04 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 7.1352D-01 6.1639D-01 Trust test= 6.38D-01 RLast= 2.05D-01 DXMaxT set to 6.16D-01 ITU= 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00444 0.00458 0.00464 0.00909 Eigenvalues --- 0.01095 0.01336 0.01384 0.01946 0.02158 Eigenvalues --- 0.02746 0.02873 0.03293 0.03817 0.04027 Eigenvalues --- 0.04171 0.04300 0.04561 0.04782 0.04798 Eigenvalues --- 0.05127 0.05150 0.05676 0.05911 0.05962 Eigenvalues --- 0.06012 0.07196 0.07459 0.07819 0.08189 Eigenvalues --- 0.08244 0.08277 0.08333 0.08384 0.08564 Eigenvalues --- 0.08657 0.08777 0.09008 0.09271 0.10778 Eigenvalues --- 0.11600 0.12204 0.12247 0.12458 0.13915 Eigenvalues --- 0.16375 0.16878 0.18722 0.20027 0.22033 Eigenvalues --- 0.22819 0.24567 0.26386 0.26691 0.27012 Eigenvalues --- 0.27141 0.27506 0.27773 0.28001 0.29130 Eigenvalues --- 0.29389 0.31324 0.32553 0.32624 0.32723 Eigenvalues --- 0.32833 0.32880 0.32890 0.32903 0.32948 Eigenvalues --- 0.32956 0.33021 0.33057 0.33135 0.33150 Eigenvalues --- 0.33207 0.33222 0.35226 0.35469 0.36592 Eigenvalues --- 0.42290 0.59245 0.682321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.26964421D-04 EMin= 2.60538762D-03 Quartic linear search produced a step of -0.25158. Iteration 1 RMS(Cart)= 0.02391719 RMS(Int)= 0.00014557 Iteration 2 RMS(Cart)= 0.00023812 RMS(Int)= 0.00003009 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003009 Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.05974 0.00000 0.00000 0.00000 4.15740 R2 2.83341 -0.00473 -0.00008 -0.00598 -0.00606 2.82735 R3 2.03068 -0.00020 0.00186 -0.00204 -0.00019 2.03049 R4 2.83282 -0.00558 -0.00633 -0.00716 -0.01349 2.81933 R5 2.83138 -0.00450 0.00029 -0.00613 -0.00583 2.82556 R6 2.03406 -0.00032 0.00151 -0.00207 -0.00057 2.03349 R7 2.83101 -0.00459 -0.00528 -0.00451 -0.00978 2.82123 R8 2.53977 -0.00725 0.00713 -0.00875 -0.00159 2.53817 R9 2.80789 0.00026 0.00199 0.00022 0.00223 2.81011 R10 2.80550 0.00013 0.00184 0.00097 0.00283 2.80833 R11 2.09123 0.00043 0.00014 0.00070 0.00085 2.09207 R12 2.09344 0.00006 -0.00071 0.00078 0.00007 2.09351 R13 2.91877 0.00074 0.00149 0.00065 0.00213 2.92090 R14 2.08627 0.00024 0.00005 0.00044 0.00048 2.08675 R15 2.09079 0.00019 -0.00001 0.00040 0.00039 2.09118 R16 2.90912 0.00088 0.00077 0.00021 0.00096 2.91008 R17 2.08637 0.00016 0.00009 0.00023 0.00033 2.08670 R18 2.09250 -0.00015 0.00000 -0.00031 -0.00031 2.09219 R19 2.92278 0.00072 0.00074 -0.00023 0.00051 2.92328 R20 2.09591 -0.00127 -0.00182 -0.00083 -0.00265 2.09326 R21 2.09738 -0.00021 -0.00015 -0.00040 -0.00055 2.09684 R22 2.09060 -0.00117 -0.00175 -0.00067 -0.00242 2.08818 R23 2.09684 -0.00015 0.00046 -0.00082 -0.00036 2.09648 R24 2.92627 0.00005 0.00022 -0.00272 -0.00252 2.92375 R25 2.09140 -0.00001 0.00004 -0.00008 -0.00003 2.09137 R26 2.08820 -0.00004 0.00018 -0.00028 -0.00010 2.08810 R27 2.91022 0.00014 0.00055 -0.00086 -0.00030 2.90991 R28 2.09249 -0.00006 0.00001 -0.00014 -0.00013 2.09236 R29 2.08694 0.00045 0.00018 0.00074 0.00091 2.08785 R30 2.92032 0.00053 0.00163 0.00064 0.00227 2.92259 R31 2.08910 0.00007 -0.00099 0.00109 0.00010 2.08921 R32 2.09188 0.00057 0.00067 0.00045 0.00112 2.09300 A1 2.09371 -0.00013 0.00731 -0.00533 0.00201 2.09572 A2 1.96620 0.00022 -0.00028 0.00198 0.00175 1.96795 A3 2.08759 -0.00008 -0.00085 0.00205 0.00135 2.08894 A4 2.08539 0.00001 0.00587 -0.00527 0.00062 2.08601 A5 1.99693 -0.00002 0.00146 0.00269 0.00419 2.00112 A6 2.07970 0.00005 -0.00197 0.00190 0.00007 2.07978 A7 1.85933 -0.00932 -0.00146 0.00248 0.00102 1.86036 A8 2.07464 0.00325 -0.00012 -0.00171 -0.00188 2.07276 A9 2.33589 0.00604 -0.00036 -0.00304 -0.00343 2.33246 A10 1.86143 -0.00904 -0.00120 0.00200 0.00078 1.86221 A11 2.05326 0.00255 0.00034 -0.00188 -0.00160 2.05166 A12 2.34933 0.00647 -0.00028 -0.00290 -0.00324 2.34609 A13 1.93510 0.00042 0.00095 -0.00164 -0.00069 1.93440 A14 1.92430 0.00090 -0.00098 0.00215 0.00116 1.92546 A15 1.90472 -0.00218 -0.00017 -0.00063 -0.00077 1.90395 A16 1.85269 -0.00038 -0.00009 -0.00064 -0.00073 1.85197 A17 1.92169 0.00086 0.00066 0.00052 0.00114 1.92283 A18 1.92509 0.00048 -0.00037 0.00026 -0.00009 1.92501 A19 1.91400 0.00058 0.00061 0.00016 0.00077 1.91477 A20 1.90825 0.00021 -0.00037 0.00129 0.00090 1.90915 A21 1.95660 -0.00111 -0.00010 -0.00097 -0.00104 1.95556 A22 1.85823 -0.00024 0.00006 -0.00070 -0.00063 1.85760 A23 1.91724 0.00016 -0.00060 0.00037 -0.00023 1.91701 A24 1.90688 0.00043 0.00041 -0.00014 0.00026 1.90713 A25 1.91533 -0.00017 -0.00003 0.00142 0.00138 1.91671 A26 1.90431 -0.00031 -0.00089 -0.00049 -0.00138 1.90293 A27 1.96318 0.00084 0.00164 -0.00080 0.00083 1.96401 A28 1.85993 0.00008 -0.00020 -0.00072 -0.00091 1.85901 A29 1.91176 -0.00004 0.00045 0.00069 0.00116 1.91292 A30 1.90643 -0.00045 -0.00109 -0.00011 -0.00121 1.90522 A31 1.93574 -0.00025 0.00039 -0.00140 -0.00099 1.93476 A32 1.93216 -0.00052 -0.00563 0.00088 -0.00475 1.92741 A33 1.92573 -0.00015 0.00158 -0.00234 -0.00076 1.92497 A34 1.91758 0.00049 0.00041 0.00083 0.00127 1.91885 A35 1.90464 0.00052 0.00244 0.00275 0.00518 1.90982 A36 1.84580 -0.00006 0.00087 -0.00063 0.00023 1.84602 A37 1.95871 -0.00080 -0.00498 0.00147 -0.00350 1.95521 A38 1.92772 -0.00022 0.00295 -0.00490 -0.00196 1.92576 A39 1.89252 0.00033 -0.00238 -0.00126 -0.00362 1.88891 A40 1.85213 0.00014 0.00133 0.00091 0.00222 1.85435 A41 1.92182 0.00034 0.00043 0.00170 0.00219 1.92402 A42 1.91061 0.00022 0.00286 0.00218 0.00502 1.91563 A43 1.90194 0.00030 0.00009 0.00052 0.00062 1.90256 A44 1.90961 -0.00012 0.00009 -0.00055 -0.00046 1.90915 A45 1.97108 -0.00036 0.00053 -0.00170 -0.00118 1.96990 A46 1.85728 -0.00006 0.00023 -0.00009 0.00014 1.85742 A47 1.90958 0.00025 -0.00045 0.00098 0.00054 1.91012 A48 1.91086 0.00000 -0.00051 0.00092 0.00042 1.91128 A49 1.90942 -0.00055 -0.00130 -0.00107 -0.00236 1.90706 A50 1.91061 0.00069 0.00039 0.00138 0.00177 1.91238 A51 1.97239 -0.00049 0.00017 -0.00108 -0.00092 1.97146 A52 1.85952 -0.00013 0.00013 -0.00084 -0.00071 1.85880 A53 1.89967 0.00038 -0.00062 0.00020 -0.00042 1.89925 A54 1.90881 0.00012 0.00121 0.00141 0.00262 1.91143 A55 1.87816 -0.00197 -0.00075 0.00068 -0.00001 1.87816 A56 1.95319 0.00122 -0.00142 0.00290 0.00145 1.95464 A57 1.92743 -0.00004 0.00199 -0.00360 -0.00162 1.92581 A58 1.92497 0.00031 -0.00004 0.00011 0.00008 1.92505 A59 1.92338 0.00087 0.00059 -0.00011 0.00045 1.92383 A60 1.85731 -0.00032 -0.00032 -0.00004 -0.00036 1.85695 D1 -1.69262 0.00016 0.00198 -0.01619 -0.01432 -1.70694 D2 1.62766 -0.00041 0.00698 -0.00311 0.00380 1.63146 D3 1.98727 0.00015 -0.00944 -0.01465 -0.02407 1.96319 D4 -0.97564 -0.00043 -0.00444 -0.00156 -0.00596 -0.98159 D5 3.04357 0.00005 0.00256 0.00877 0.01133 3.05490 D6 -1.17673 -0.00043 0.00295 0.00760 0.01058 -1.16614 D7 0.91682 -0.00009 0.00673 0.00655 0.01330 0.93012 D8 0.43818 0.00005 -0.01136 0.01282 0.00140 0.43958 D9 2.50108 -0.00043 -0.01097 0.01166 0.00065 2.50172 D10 -1.68856 -0.00009 -0.00719 0.01060 0.00337 -1.68520 D11 1.64084 0.00022 -0.00081 0.01707 0.01638 1.65723 D12 -1.65169 0.00059 -0.01047 0.00409 -0.00631 -1.65800 D13 -2.01362 0.00030 0.00962 0.01643 0.02607 -1.98754 D14 0.97704 0.00066 -0.00004 0.00345 0.00338 0.98042 D15 -0.40305 -0.00005 -0.00548 -0.00595 -0.01143 -0.41448 D16 -2.53642 -0.00015 -0.00244 -0.00665 -0.00911 -2.54553 D17 1.70957 0.00033 -0.00106 -0.00498 -0.00607 1.70350 D18 2.22747 0.00001 0.00717 -0.00885 -0.00161 2.22586 D19 0.09411 -0.00008 0.01021 -0.00955 0.00071 0.09481 D20 -1.94309 0.00039 0.01159 -0.00788 0.00375 -1.93934 D21 0.00523 0.00053 0.00245 0.00418 0.00663 0.01186 D22 2.92382 0.00011 -0.00372 -0.01182 -0.01555 2.90826 D23 -2.95278 0.00082 0.01420 0.01967 0.03388 -2.91890 D24 -0.03419 0.00040 0.00803 0.00366 0.01170 -0.02249 D25 1.69698 0.00040 0.00573 0.00178 0.00751 1.70449 D26 -2.53961 0.00073 0.00558 0.00133 0.00691 -2.53270 D27 -0.42263 0.00049 0.00441 0.00260 0.00704 -0.41559 D28 -1.64581 -0.00086 -0.00728 -0.01489 -0.02213 -1.66794 D29 0.40078 -0.00052 -0.00742 -0.01534 -0.02273 0.37805 D30 2.51776 -0.00077 -0.00860 -0.01407 -0.02260 2.49517 D31 0.90421 -0.00049 -0.00306 -0.00323 -0.00631 0.89789 D32 3.02169 -0.00066 -0.00447 -0.00086 -0.00532 3.01637 D33 -1.19585 -0.00031 -0.00448 -0.00142 -0.00590 -1.20175 D34 -1.99586 0.00097 0.00379 0.01376 0.01750 -1.97835 D35 0.12162 0.00079 0.00239 0.01614 0.01850 0.14012 D36 2.18727 0.00115 0.00237 0.01558 0.01791 2.20519 D37 -2.70368 -0.00012 -0.00102 -0.00314 -0.00418 -2.70786 D38 1.54817 -0.00029 -0.00123 -0.00313 -0.00437 1.54380 D39 -0.56917 -0.00025 -0.00143 -0.00321 -0.00463 -0.57380 D40 1.45178 0.00023 -0.00251 -0.00103 -0.00355 1.44823 D41 -0.57955 0.00006 -0.00272 -0.00102 -0.00374 -0.58330 D42 -2.69689 0.00009 -0.00292 -0.00110 -0.00400 -2.70090 D43 -0.58718 -0.00011 -0.00257 -0.00072 -0.00329 -0.59047 D44 -2.61851 -0.00028 -0.00278 -0.00071 -0.00349 -2.62200 D45 1.54733 -0.00024 -0.00298 -0.00079 -0.00375 1.54359 D46 -3.04633 -0.00003 -0.00180 0.00187 0.00006 -3.04627 D47 -1.01446 -0.00021 -0.00257 0.00153 -0.00105 -1.01551 D48 1.10392 -0.00043 -0.00349 0.00052 -0.00300 1.10092 D49 -0.91366 0.00007 -0.00152 0.00168 0.00017 -0.91349 D50 1.11821 -0.00010 -0.00228 0.00134 -0.00094 1.11727 D51 -3.04660 -0.00033 -0.00321 0.00033 -0.00289 -3.04948 D52 1.11873 0.00013 -0.00155 0.00098 -0.00058 1.11815 D53 -3.13259 -0.00005 -0.00231 0.00063 -0.00168 -3.13427 D54 -1.01421 -0.00027 -0.00324 -0.00038 -0.00363 -1.01784 D55 -0.55753 0.00034 0.00620 0.00303 0.00921 -0.54832 D56 1.58430 -0.00016 -0.00036 0.00377 0.00341 1.58771 D57 -2.68255 0.00034 0.00232 0.00503 0.00735 -2.67520 D58 -2.69248 0.00001 0.00479 0.00126 0.00604 -2.68645 D59 -0.55065 -0.00049 -0.00177 0.00201 0.00024 -0.55041 D60 1.46568 0.00001 0.00091 0.00327 0.00418 1.46986 D61 1.55963 0.00019 0.00539 0.00180 0.00717 1.56681 D62 -2.58172 -0.00030 -0.00117 0.00254 0.00138 -2.58035 D63 -0.56539 0.00019 0.00151 0.00380 0.00532 -0.56007 D64 1.18833 -0.00027 -0.00487 -0.00445 -0.00931 1.17902 D65 -3.07071 -0.00024 -0.00449 -0.00456 -0.00904 -3.07975 D66 -0.93762 -0.00057 -0.00471 -0.00494 -0.00964 -0.94727 D67 -0.96085 0.00028 0.00254 -0.00653 -0.00399 -0.96484 D68 1.06330 0.00032 0.00291 -0.00664 -0.00372 1.05957 D69 -3.08680 -0.00002 0.00269 -0.00702 -0.00433 -3.09113 D70 -2.99066 -0.00022 -0.00103 -0.00988 -0.01091 -3.00158 D71 -0.96651 -0.00018 -0.00065 -0.00999 -0.01065 -0.97716 D72 1.16657 -0.00051 -0.00088 -0.01037 -0.01125 1.15532 D73 -1.16770 0.00042 0.00039 0.00234 0.00273 -1.16498 D74 3.08386 0.00050 0.00075 0.00317 0.00392 3.08778 D75 0.95180 0.00018 -0.00121 0.00111 -0.00010 0.95170 D76 2.99384 0.00009 0.00023 0.00212 0.00235 2.99619 D77 0.96222 0.00018 0.00060 0.00295 0.00355 0.96577 D78 -1.16984 -0.00014 -0.00137 0.00088 -0.00048 -1.17032 D79 0.96468 0.00002 0.00050 0.00114 0.00163 0.96631 D80 -1.06694 0.00011 0.00086 0.00197 0.00283 -1.06411 D81 3.08418 -0.00021 -0.00110 -0.00010 -0.00119 3.08298 D82 -0.87601 0.00126 0.00553 0.00209 0.00760 -0.86841 D83 -3.01104 0.00083 0.00776 -0.00197 0.00577 -3.00526 D84 1.22660 0.00051 0.00783 -0.00192 0.00589 1.23249 D85 1.24899 0.00050 0.00354 0.00016 0.00370 1.25268 D86 -0.88604 0.00007 0.00578 -0.00390 0.00187 -0.88417 D87 -2.93159 -0.00025 0.00584 -0.00386 0.00199 -2.92961 D88 -3.00908 0.00062 0.00402 0.00004 0.00406 -3.00503 D89 1.13907 0.00019 0.00626 -0.00402 0.00223 1.14130 D90 -0.90648 -0.00013 0.00632 -0.00397 0.00235 -0.90413 Item Value Threshold Converged? Maximum Force 0.005477 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.101331 0.001800 NO RMS Displacement 0.023987 0.001200 NO Predicted change in Energy=-1.838533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094262 -0.885061 -1.040799 2 6 0 1.105404 -0.916469 -1.018842 3 6 0 0.695409 0.488023 -0.710639 4 6 0 -0.647358 0.509490 -0.734161 5 1 0 -1.356667 -1.157551 -2.046492 6 1 0 1.347723 -1.187966 -2.031518 7 6 0 1.729080 1.448468 -0.241194 8 1 0 2.098153 2.070523 -1.079319 9 1 0 1.294067 2.152184 0.495594 10 6 0 2.898366 0.662150 0.394086 11 1 0 3.430022 1.305156 1.117465 12 1 0 3.633339 0.399303 -0.390323 13 6 0 2.418357 -0.623787 1.092221 14 1 0 3.264173 -1.104065 1.614959 15 1 0 1.677828 -0.356981 1.870803 16 6 0 1.778667 -1.629916 0.106570 17 1 0 2.551592 -2.321981 -0.281562 18 1 0 1.049724 -2.266066 0.649862 19 6 0 -1.794619 -1.532053 0.106694 20 1 0 -2.196267 -2.526281 -0.160238 21 1 0 -1.088062 -1.697805 0.945794 22 6 0 -2.939653 -0.597411 0.563984 23 1 0 -3.709898 -0.556056 -0.229619 24 1 0 -3.431527 -1.028577 1.454562 25 6 0 -2.456058 0.829149 0.883715 26 1 0 -1.800599 0.801408 1.775657 27 1 0 -3.321453 1.462372 1.149790 28 6 0 -1.680171 1.479311 -0.285543 29 1 0 -1.235149 2.438888 0.036064 30 1 0 -2.371043 1.718378 -1.117558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.279756 1.495220 0.000000 4 C 1.496169 2.277405 1.343144 0.000000 5 H 1.074489 2.678802 2.950158 2.237042 0.000000 6 H 2.652653 1.076078 2.231407 2.923156 2.704603 7 C 3.749132 2.566444 1.487048 2.602337 4.424057 8 H 4.350687 3.148226 2.146607 3.177073 4.826145 9 H 4.158062 3.427206 2.140753 2.824867 4.943981 10 C 4.515953 2.775448 2.470578 3.724030 5.231925 11 H 5.470310 3.860475 3.389363 4.548255 6.244032 12 H 4.941955 2.918346 2.956672 4.295897 5.483325 13 C 4.117830 2.503216 2.730381 3.744141 4.938343 14 H 5.108519 3.410628 3.813359 4.839628 5.895867 15 H 4.054722 2.998456 2.888429 3.597651 5.019389 16 C 3.181978 1.492931 2.515343 3.342078 3.832640 17 H 3.991670 2.147209 3.394944 4.295969 4.443576 18 H 3.059768 2.146878 3.092169 3.535437 3.780192 19 C 1.491924 3.171105 3.308924 2.488200 2.228960 20 H 2.164117 3.772231 4.213165 3.456069 2.477156 21 H 2.146425 3.046567 3.271449 2.808668 3.052507 22 C 2.462425 4.355413 4.002063 2.857451 3.103898 23 H 2.758225 4.892842 4.552824 3.281631 3.033235 24 H 3.422021 5.168562 4.900997 3.861056 4.071738 25 C 2.914920 4.398967 3.548249 2.447672 3.706986 26 H 3.357903 4.382371 3.536938 2.777474 4.317802 27 H 3.907621 5.473473 4.532740 3.407057 4.576090 28 C 2.550285 3.746587 2.608972 1.486106 3.187261 29 H 3.496873 4.224858 2.844378 2.159009 4.157665 30 H 2.900682 4.363238 3.329036 2.139975 3.187922 6 7 8 9 10 6 H 0.000000 7 C 3.209592 0.000000 8 H 3.476720 1.107077 0.000000 9 H 4.188768 1.107840 1.770190 0.000000 10 C 3.422130 1.545673 2.189698 2.191867 0.000000 11 H 4.524126 2.181672 2.680582 2.380437 1.104261 12 H 3.230632 2.179263 2.371600 3.054445 1.106604 13 C 3.349970 2.558777 3.475259 3.053852 1.539947 14 H 4.120269 3.509593 4.323973 3.967046 2.178041 15 H 4.003450 2.778993 3.843522 2.886933 2.170030 16 C 2.225411 3.098363 3.898930 3.832814 2.567091 17 H 2.407828 3.859331 4.487328 4.712058 3.079251 18 H 2.905323 3.879854 4.784900 4.427690 3.472368 19 C 3.816367 4.628282 5.434966 4.823363 5.188566 20 H 4.225239 5.586908 6.357465 5.873720 6.035615 21 H 3.880382 4.386828 5.334167 4.549685 4.665337 22 C 5.046482 5.160524 5.932774 5.048697 5.974765 23 H 5.406078 5.796614 6.430736 5.735867 6.748495 24 H 5.917718 5.970193 6.826590 5.776513 6.637070 25 C 5.199624 4.377712 5.112274 3.995560 5.379356 26 H 5.325798 4.116432 4.996179 3.611110 4.899836 27 H 6.240691 5.238599 5.891596 4.712414 6.316454 28 C 4.396696 3.409679 3.905809 3.147861 4.700281 29 H 4.909195 3.137588 3.534215 2.586562 4.513415 30 H 4.807430 4.201413 4.483211 4.027838 5.582772 11 12 13 14 15 11 H 0.000000 12 H 1.770687 0.000000 13 C 2.178285 2.172748 0.000000 14 H 2.465634 2.533289 1.104231 0.000000 15 H 2.529901 3.083615 1.107140 1.772028 0.000000 16 C 3.516181 2.793643 1.546934 2.181395 2.177854 17 H 3.985603 2.930425 2.188354 2.363870 3.042591 18 H 4.317185 3.855028 2.183097 2.680567 2.351556 19 C 6.030612 5.782723 4.421015 5.296169 4.068262 20 H 6.925862 6.526583 5.146153 5.915271 4.882582 21 H 5.427736 5.336168 3.670139 4.443226 3.209921 22 C 6.670746 6.716276 5.384050 6.312583 4.804863 23 H 7.500480 7.406866 6.269557 7.234670 5.786103 24 H 7.255397 7.440079 5.875056 6.698046 5.170087 25 C 5.909920 6.236080 5.090620 6.082193 4.412511 26 H 5.295883 5.863518 4.505314 5.413739 3.667475 27 H 6.753382 7.202166 6.107437 7.083322 5.368679 28 C 5.302153 5.423171 4.808241 5.893409 4.392943 29 H 4.921239 5.295648 4.882986 5.940482 4.434927 30 H 6.230443 6.190430 5.771240 6.869388 5.443415 16 17 18 19 20 16 C 0.000000 17 H 1.107706 0.000000 18 H 1.109598 1.768130 0.000000 19 C 3.574625 4.434442 2.987322 0.000000 20 H 4.083474 4.753801 3.355657 1.105017 0.000000 21 H 2.987814 3.891410 2.231731 1.109407 1.771384 22 C 4.851581 5.817461 4.325149 1.547182 2.190355 23 H 5.602726 6.505954 5.133383 2.175769 2.485493 24 H 5.415238 6.362761 4.718107 2.179381 2.525185 25 C 4.958210 6.030260 4.682473 2.572264 3.523668 26 H 4.637707 5.738403 4.336029 2.868887 3.870110 27 H 6.054897 7.131812 5.767007 3.519355 4.346443 28 C 4.667398 5.688378 4.728124 3.038957 4.040646 29 H 5.063914 6.091482 5.266306 4.010782 5.061144 30 H 5.470800 6.423061 5.540867 3.520847 4.354783 21 22 23 24 25 21 H 0.000000 22 C 2.187472 0.000000 23 H 3.091797 1.106704 0.000000 24 H 2.489686 1.104976 1.771223 0.000000 25 C 2.874154 1.539859 2.174953 2.174524 0.000000 26 H 2.728084 2.173083 3.083709 2.472220 1.107229 27 H 3.875096 2.175235 2.475422 2.511938 1.104842 28 C 3.458445 2.573085 2.875002 3.519192 1.546569 29 H 4.238097 3.521810 3.894183 4.342756 2.190979 30 H 4.192107 2.917839 2.784604 3.909756 2.191586 26 27 28 29 30 26 H 0.000000 27 H 1.772450 0.000000 28 C 2.173154 2.180430 0.000000 29 H 2.455047 2.558639 1.105561 0.000000 30 H 3.088192 2.471777 1.107567 1.772070 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093110 -0.817444 -1.020673 2 6 0 1.106570 -0.847916 -0.998838 3 6 0 0.696062 0.557546 -0.695784 4 6 0 -0.646715 0.578404 -0.719239 5 1 0 -1.355517 -1.093751 -2.025324 6 1 0 1.348887 -1.123061 -2.010530 7 6 0 1.729411 1.520120 -0.230004 8 1 0 2.098153 2.139216 -1.070462 9 1 0 1.294203 2.226386 0.504226 10 6 0 2.899069 0.736609 0.408052 11 1 0 3.430553 1.382490 1.128992 12 1 0 3.634061 0.471150 -0.375460 13 6 0 2.419634 -0.546925 1.110987 14 1 0 3.265693 -1.024940 1.635405 15 1 0 1.679085 -0.277530 1.888657 16 6 0 1.780230 -1.556939 0.129130 17 1 0 2.553383 -2.250132 -0.256525 18 1 0 1.051593 -2.191358 0.674848 19 6 0 -1.793093 -1.460463 0.129279 20 1 0 -2.194384 -2.455826 -0.133934 21 1 0 -1.086382 -1.622837 0.968909 22 6 0 -2.938441 -0.524582 0.583235 23 1 0 -3.708787 -0.486459 -0.210432 24 1 0 -3.430052 -0.952644 1.475453 25 6 0 -2.455366 0.903338 0.897639 26 1 0 -1.799802 0.879148 1.789606 27 1 0 -3.320979 1.537205 1.161466 28 6 0 -1.679857 1.549475 -0.274098 29 1 0 -1.235173 2.510407 0.043913 30 1 0 -2.370910 1.785198 -1.106915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6706426 0.6841694 0.5948187 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0942923386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002614 0.000353 -0.000345 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.733954622342E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064649950 -0.000544915 0.000466605 2 6 -0.064639260 0.001175957 -0.000492391 3 6 -0.000181523 -0.000733862 0.000356012 4 6 0.000187246 -0.000622985 0.000548991 5 1 0.000208457 -0.000050871 -0.000206700 6 1 -0.000187542 -0.000022612 -0.000076751 7 6 0.000233937 0.000223223 -0.000167367 8 1 0.000055286 0.000135303 -0.000064983 9 1 0.000043977 -0.000040669 -0.000082873 10 6 0.000000444 0.000078189 0.000066373 11 1 0.000049875 0.000006813 0.000001093 12 1 0.000022863 0.000022626 0.000015116 13 6 0.000110371 0.000014565 -0.000002724 14 1 -0.000018261 0.000030915 0.000031473 15 1 0.000021991 -0.000008533 0.000027808 16 6 -0.000096597 0.000066473 -0.000283551 17 1 -0.000201197 0.000118241 0.000014901 18 1 -0.000091299 -0.000140335 0.000020020 19 6 0.000163233 -0.000139089 -0.000164781 20 1 0.000103857 0.000154247 -0.000035076 21 1 0.000252594 -0.000169195 0.000267305 22 6 -0.000201590 0.000004273 -0.000002890 23 1 -0.000061499 0.000037694 0.000015972 24 1 -0.000110084 0.000002647 0.000021282 25 6 0.000043699 0.000104255 0.000018718 26 1 -0.000007627 0.000002043 0.000038516 27 1 0.000014371 0.000043365 0.000053537 28 6 -0.000170572 0.000274640 -0.000196214 29 1 -0.000047753 -0.000115132 -0.000042457 30 1 -0.000147347 0.000092728 -0.000144966 ------------------------------------------------------------------- Cartesian Forces: Max 0.064649950 RMS 0.009639319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059023408 RMS 0.004597705 Search for a local minimum. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 DE= -1.75D-04 DEPred=-1.84D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 9.39D-02 DXNew= 1.0366D+00 2.8165D-01 Trust test= 9.49D-01 RLast= 9.39D-02 DXMaxT set to 6.16D-01 ITU= 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00260 0.00442 0.00457 0.00467 0.00926 Eigenvalues --- 0.01232 0.01370 0.01387 0.01976 0.02222 Eigenvalues --- 0.02744 0.02882 0.03286 0.03788 0.04013 Eigenvalues --- 0.04178 0.04292 0.04563 0.04783 0.04800 Eigenvalues --- 0.05129 0.05153 0.05669 0.05905 0.05961 Eigenvalues --- 0.06028 0.07226 0.07471 0.07865 0.08180 Eigenvalues --- 0.08255 0.08309 0.08328 0.08409 0.08580 Eigenvalues --- 0.08597 0.08773 0.08999 0.09190 0.10808 Eigenvalues --- 0.11650 0.12179 0.12238 0.12269 0.13965 Eigenvalues --- 0.16339 0.16840 0.18695 0.20005 0.22011 Eigenvalues --- 0.22771 0.24442 0.26212 0.26670 0.27029 Eigenvalues --- 0.27137 0.27537 0.27777 0.27980 0.29117 Eigenvalues --- 0.29329 0.31315 0.32351 0.32621 0.32755 Eigenvalues --- 0.32818 0.32879 0.32889 0.32903 0.32947 Eigenvalues --- 0.32954 0.33016 0.33034 0.33134 0.33150 Eigenvalues --- 0.33207 0.33220 0.34182 0.35370 0.36585 Eigenvalues --- 0.41399 0.59234 0.680291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.27225099D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93855 0.06145 Iteration 1 RMS(Cart)= 0.00766320 RMS(Int)= 0.00001658 Iteration 2 RMS(Cart)= 0.00003325 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.05902 0.00000 0.00000 0.00000 4.15740 R2 2.82735 -0.00250 0.00037 -0.00135 -0.00097 2.82638 R3 2.03049 0.00016 0.00001 0.00038 0.00039 2.03088 R4 2.81933 -0.00012 0.00083 -0.00191 -0.00108 2.81825 R5 2.82556 -0.00256 0.00036 -0.00146 -0.00109 2.82446 R6 2.03349 0.00004 0.00003 0.00006 0.00010 2.03359 R7 2.82123 -0.00052 0.00060 -0.00270 -0.00209 2.81914 R8 2.53817 -0.00586 0.00010 -0.00073 -0.00062 2.53755 R9 2.81011 -0.00011 -0.00014 0.00103 0.00090 2.81101 R10 2.80833 -0.00043 -0.00017 0.00082 0.00065 2.80898 R11 2.09207 0.00014 -0.00005 0.00050 0.00044 2.09252 R12 2.09351 -0.00010 0.00000 -0.00027 -0.00027 2.09324 R13 2.92090 0.00019 -0.00013 0.00066 0.00053 2.92143 R14 2.08675 0.00003 -0.00003 0.00015 0.00012 2.08687 R15 2.09118 0.00000 -0.00002 0.00005 0.00003 2.09121 R16 2.91008 0.00063 -0.00006 0.00082 0.00075 2.91083 R17 2.08670 -0.00001 -0.00002 0.00001 -0.00001 2.08669 R18 2.09219 0.00000 0.00002 -0.00003 -0.00002 2.09217 R19 2.92328 0.00063 -0.00003 0.00103 0.00099 2.92428 R20 2.09326 -0.00022 0.00016 -0.00098 -0.00082 2.09244 R21 2.09684 0.00015 0.00003 0.00034 0.00037 2.09721 R22 2.08818 -0.00017 0.00015 -0.00080 -0.00065 2.08753 R23 2.09648 0.00039 0.00002 0.00101 0.00103 2.09751 R24 2.92375 0.00112 0.00015 0.00130 0.00146 2.92521 R25 2.09137 0.00003 0.00000 0.00008 0.00009 2.09145 R26 2.08810 0.00007 0.00001 0.00016 0.00017 2.08827 R27 2.90991 0.00062 0.00002 0.00084 0.00086 2.91077 R28 2.09236 0.00003 0.00001 0.00005 0.00006 2.09242 R29 2.08785 0.00003 -0.00006 0.00020 0.00014 2.08799 R30 2.92259 0.00015 -0.00014 0.00052 0.00038 2.92297 R31 2.08921 -0.00013 -0.00001 -0.00035 -0.00036 2.08885 R32 2.09300 0.00022 -0.00007 0.00075 0.00068 2.09368 A1 2.09572 0.00019 -0.00012 0.00099 0.00086 2.09659 A2 1.96795 -0.00086 -0.00011 -0.00080 -0.00091 1.96704 A3 2.08894 0.00039 -0.00008 0.00177 0.00169 2.09063 A4 2.08601 0.00030 -0.00004 0.00078 0.00074 2.08675 A5 2.00112 -0.00100 -0.00026 -0.00049 -0.00074 2.00037 A6 2.07978 0.00043 0.00000 0.00113 0.00112 2.08090 A7 1.86036 -0.00972 -0.00006 0.00017 0.00012 1.86047 A8 2.07276 0.00324 0.00012 -0.00015 -0.00005 2.07271 A9 2.33246 0.00655 0.00021 0.00181 0.00198 2.33445 A10 1.86221 -0.00937 -0.00005 0.00037 0.00033 1.86254 A11 2.05166 0.00278 0.00010 -0.00033 -0.00025 2.05141 A12 2.34609 0.00670 0.00020 0.00204 0.00221 2.34830 A13 1.93440 0.00036 0.00004 0.00064 0.00068 1.93508 A14 1.92546 0.00068 -0.00007 0.00012 0.00005 1.92550 A15 1.90395 -0.00164 0.00005 -0.00094 -0.00088 1.90307 A16 1.85197 -0.00025 0.00004 -0.00036 -0.00031 1.85166 A17 1.92283 0.00062 -0.00007 0.00038 0.00031 1.92314 A18 1.92501 0.00030 0.00001 0.00019 0.00019 1.92520 A19 1.91477 0.00028 -0.00005 0.00040 0.00036 1.91513 A20 1.90915 0.00008 -0.00006 -0.00013 -0.00019 1.90896 A21 1.95556 -0.00057 0.00006 0.00022 0.00028 1.95584 A22 1.85760 -0.00011 0.00004 -0.00051 -0.00048 1.85712 A23 1.91701 0.00000 0.00001 0.00019 0.00021 1.91722 A24 1.90713 0.00035 -0.00002 -0.00021 -0.00023 1.90691 A25 1.91671 -0.00017 -0.00009 0.00005 -0.00004 1.91667 A26 1.90293 -0.00044 0.00008 -0.00048 -0.00039 1.90254 A27 1.96401 0.00101 -0.00005 0.00105 0.00100 1.96501 A28 1.85901 0.00014 0.00006 -0.00065 -0.00059 1.85842 A29 1.91292 -0.00021 -0.00007 0.00033 0.00026 1.91318 A30 1.90522 -0.00037 0.00007 -0.00041 -0.00033 1.90489 A31 1.93476 -0.00027 0.00006 -0.00040 -0.00034 1.93442 A32 1.92741 -0.00014 0.00029 -0.00139 -0.00110 1.92632 A33 1.92497 0.00023 0.00005 0.00000 0.00004 1.92501 A34 1.91885 0.00035 -0.00008 0.00057 0.00050 1.91935 A35 1.90982 -0.00010 -0.00032 0.00150 0.00118 1.91101 A36 1.84602 -0.00006 -0.00001 -0.00024 -0.00025 1.84577 A37 1.95521 -0.00020 0.00022 -0.00153 -0.00132 1.95389 A38 1.92576 0.00012 0.00012 0.00032 0.00044 1.92620 A39 1.88891 0.00003 0.00022 -0.00087 -0.00065 1.88826 A40 1.85435 -0.00003 -0.00014 0.00004 -0.00010 1.85425 A41 1.92402 0.00028 -0.00013 0.00036 0.00022 1.92424 A42 1.91563 -0.00020 -0.00031 0.00179 0.00148 1.91712 A43 1.90256 0.00035 -0.00004 0.00019 0.00015 1.90271 A44 1.90915 -0.00003 0.00003 0.00053 0.00056 1.90971 A45 1.96990 -0.00040 0.00007 0.00021 0.00029 1.97019 A46 1.85742 -0.00009 -0.00001 -0.00061 -0.00062 1.85681 A47 1.91012 0.00017 -0.00003 -0.00058 -0.00062 1.90950 A48 1.91128 0.00003 -0.00003 0.00021 0.00018 1.91146 A49 1.90706 -0.00057 0.00014 -0.00039 -0.00024 1.90682 A50 1.91238 0.00041 -0.00011 0.00071 0.00060 1.91298 A51 1.97146 0.00029 0.00006 -0.00047 -0.00041 1.97105 A52 1.85880 0.00002 0.00004 -0.00043 -0.00039 1.85842 A53 1.89925 0.00013 0.00003 0.00006 0.00008 1.89933 A54 1.91143 -0.00031 -0.00016 0.00052 0.00036 1.91179 A55 1.87816 -0.00142 0.00000 -0.00168 -0.00167 1.87648 A56 1.95464 0.00091 -0.00009 0.00032 0.00023 1.95487 A57 1.92581 -0.00003 0.00010 0.00056 0.00066 1.92647 A58 1.92505 0.00015 -0.00001 0.00039 0.00038 1.92544 A59 1.92383 0.00064 -0.00003 0.00038 0.00035 1.92418 A60 1.85695 -0.00021 0.00002 0.00009 0.00011 1.85706 D1 -1.70694 0.00074 0.00088 0.00783 0.00870 -1.69824 D2 1.63146 -0.00052 -0.00023 -0.00114 -0.00137 1.63009 D3 1.96319 0.00116 0.00148 0.00369 0.00516 1.96835 D4 -0.98159 -0.00010 0.00037 -0.00528 -0.00491 -0.98650 D5 3.05490 -0.00039 -0.00070 0.00129 0.00060 3.05550 D6 -1.16614 -0.00047 -0.00065 0.00057 -0.00008 -1.16622 D7 0.93012 -0.00063 -0.00082 0.00241 0.00160 0.93172 D8 0.43958 0.00009 -0.00009 -0.00257 -0.00266 0.43692 D9 2.50172 0.00001 -0.00004 -0.00329 -0.00333 2.49839 D10 -1.68520 -0.00015 -0.00021 -0.00145 -0.00166 -1.68686 D11 1.65723 -0.00057 -0.00101 -0.00699 -0.00799 1.64924 D12 -1.65800 0.00040 0.00039 0.00214 0.00252 -1.65548 D13 -1.98754 -0.00101 -0.00160 -0.00384 -0.00544 -1.99298 D14 0.98042 -0.00004 -0.00021 0.00528 0.00507 0.98549 D15 -0.41448 0.00057 0.00070 -0.00359 -0.00289 -0.41737 D16 -2.54553 0.00040 0.00056 -0.00310 -0.00254 -2.54806 D17 1.70350 0.00042 0.00037 -0.00197 -0.00160 1.70190 D18 2.22586 0.00010 0.00010 -0.00056 -0.00046 2.22540 D19 0.09481 -0.00007 -0.00004 -0.00007 -0.00011 0.09470 D20 -1.93934 -0.00005 -0.00023 0.00106 0.00083 -1.93851 D21 0.01186 -0.00012 -0.00041 0.00038 -0.00002 0.01183 D22 2.90826 0.00018 0.00096 0.01109 0.01205 2.92031 D23 -2.91890 -0.00035 -0.00208 -0.01037 -0.01246 -2.93135 D24 -0.02249 -0.00005 -0.00072 0.00034 -0.00038 -0.02287 D25 1.70449 0.00013 -0.00046 -0.00405 -0.00451 1.69997 D26 -2.53270 0.00045 -0.00042 -0.00403 -0.00445 -2.53716 D27 -0.41559 0.00020 -0.00043 -0.00432 -0.00475 -0.42034 D28 -1.66794 -0.00073 0.00136 0.00778 0.00915 -1.65879 D29 0.37805 -0.00040 0.00140 0.00781 0.00921 0.38726 D30 2.49517 -0.00065 0.00139 0.00752 0.00891 2.50407 D31 0.89789 -0.00012 0.00039 0.00384 0.00423 0.90212 D32 3.01637 -0.00031 0.00033 0.00340 0.00373 3.02010 D33 -1.20175 -0.00001 0.00036 0.00408 0.00445 -1.19731 D34 -1.97835 0.00072 -0.00108 -0.00787 -0.00895 -1.98730 D35 0.14012 0.00053 -0.00114 -0.00830 -0.00944 0.13068 D36 2.20519 0.00083 -0.00110 -0.00762 -0.00873 2.19646 D37 -2.70786 -0.00011 0.00026 0.00296 0.00322 -2.70464 D38 1.54380 -0.00019 0.00027 0.00343 0.00369 1.54750 D39 -0.57380 -0.00031 0.00028 0.00364 0.00392 -0.56988 D40 1.44823 0.00011 0.00022 0.00253 0.00275 1.45098 D41 -0.58330 0.00003 0.00023 0.00300 0.00323 -0.58007 D42 -2.70090 -0.00009 0.00025 0.00321 0.00346 -2.69744 D43 -0.59047 -0.00014 0.00020 0.00263 0.00283 -0.58764 D44 -2.62200 -0.00021 0.00021 0.00309 0.00331 -2.61869 D45 1.54359 -0.00033 0.00023 0.00330 0.00354 1.54712 D46 -3.04627 0.00010 0.00000 -0.00166 -0.00167 -3.04794 D47 -1.01551 -0.00009 0.00006 -0.00269 -0.00263 -1.01814 D48 1.10092 -0.00021 0.00018 -0.00285 -0.00266 1.09826 D49 -0.91349 0.00006 -0.00001 -0.00086 -0.00087 -0.91436 D50 1.11727 -0.00013 0.00006 -0.00189 -0.00183 1.11544 D51 -3.04948 -0.00025 0.00018 -0.00205 -0.00187 -3.05135 D52 1.11815 0.00013 0.00004 -0.00149 -0.00146 1.11669 D53 -3.13427 -0.00006 0.00010 -0.00252 -0.00242 -3.13669 D54 -1.01784 -0.00018 0.00022 -0.00268 -0.00246 -1.02029 D55 -0.54832 0.00034 -0.00057 0.00258 0.00201 -0.54631 D56 1.58771 0.00022 -0.00021 0.00095 0.00074 1.58845 D57 -2.67520 0.00029 -0.00045 0.00184 0.00139 -2.67380 D58 -2.68645 0.00001 -0.00037 0.00156 0.00119 -2.68526 D59 -0.55041 -0.00010 -0.00001 -0.00007 -0.00009 -0.55050 D60 1.46986 -0.00004 -0.00026 0.00082 0.00057 1.47043 D61 1.56681 0.00018 -0.00044 0.00238 0.00194 1.56875 D62 -2.58035 0.00006 -0.00008 0.00075 0.00067 -2.57968 D63 -0.56007 0.00013 -0.00033 0.00165 0.00132 -0.55875 D64 1.17902 -0.00006 0.00057 -0.00066 -0.00009 1.17892 D65 -3.07975 0.00000 0.00056 -0.00099 -0.00044 -3.08019 D66 -0.94727 -0.00026 0.00059 -0.00020 0.00039 -0.94687 D67 -0.96484 -0.00001 0.00025 0.00157 0.00182 -0.96302 D68 1.05957 0.00005 0.00023 0.00125 0.00147 1.06105 D69 -3.09113 -0.00020 0.00027 0.00204 0.00231 -3.08882 D70 -3.00158 -0.00002 0.00067 0.00025 0.00093 -3.00065 D71 -0.97716 0.00004 0.00065 -0.00007 0.00058 -0.97658 D72 1.15532 -0.00021 0.00069 0.00072 0.00141 1.15674 D73 -1.16498 0.00034 -0.00017 0.00012 -0.00005 -1.16502 D74 3.08778 0.00041 -0.00024 0.00046 0.00022 3.08800 D75 0.95170 0.00030 0.00001 -0.00039 -0.00039 0.95131 D76 2.99619 0.00005 -0.00014 0.00015 0.00000 2.99620 D77 0.96577 0.00012 -0.00022 0.00049 0.00027 0.96604 D78 -1.17032 0.00001 0.00003 -0.00037 -0.00034 -1.17066 D79 0.96631 0.00005 -0.00010 0.00110 0.00100 0.96731 D80 -1.06411 0.00012 -0.00017 0.00144 0.00126 -1.06285 D81 3.08298 0.00001 0.00007 0.00058 0.00066 3.08364 D82 -0.86841 0.00096 -0.00047 -0.00074 -0.00121 -0.86962 D83 -3.00526 0.00066 -0.00035 -0.00030 -0.00066 -3.00592 D84 1.23249 0.00043 -0.00036 -0.00087 -0.00123 1.23125 D85 1.25268 0.00053 -0.00023 -0.00150 -0.00173 1.25095 D86 -0.88417 0.00022 -0.00011 -0.00106 -0.00118 -0.88535 D87 -2.92961 -0.00001 -0.00012 -0.00163 -0.00175 -2.93136 D88 -3.00503 0.00046 -0.00025 -0.00170 -0.00195 -3.00698 D89 1.14130 0.00015 -0.00014 -0.00126 -0.00140 1.13991 D90 -0.90413 -0.00007 -0.00014 -0.00183 -0.00198 -0.90610 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.032964 0.001800 NO RMS Displacement 0.007646 0.001200 NO Predicted change in Energy=-1.299114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094474 -0.885396 -1.034929 2 6 0 1.105187 -0.916964 -1.012600 3 6 0 0.695142 0.485798 -0.699428 4 6 0 -0.647292 0.507371 -0.723140 5 1 0 -1.349406 -1.157112 -2.042974 6 1 0 1.340777 -1.187276 -2.027233 7 6 0 1.731487 1.448476 -0.239032 8 1 0 2.094939 2.069371 -1.080774 9 1 0 1.300978 2.153440 0.498990 10 6 0 2.905081 0.663286 0.390354 11 1 0 3.439734 1.306462 1.111463 12 1 0 3.636672 0.402165 -0.397807 13 6 0 2.430543 -0.624440 1.089812 14 1 0 3.280043 -1.104504 1.606730 15 1 0 1.695271 -0.358970 1.873802 16 6 0 1.784188 -1.630626 0.107748 17 1 0 2.553951 -2.322269 -0.286142 18 1 0 1.058258 -2.267541 0.654563 19 6 0 -1.800957 -1.532537 0.107970 20 1 0 -2.201884 -2.525499 -0.163293 21 1 0 -1.098565 -1.701020 0.950738 22 6 0 -2.948267 -0.596507 0.559284 23 1 0 -3.714090 -0.554088 -0.238594 24 1 0 -3.446232 -1.027219 1.446801 25 6 0 -2.465550 0.830228 0.881731 26 1 0 -1.815026 0.801902 1.777301 27 1 0 -3.331689 1.464394 1.143413 28 6 0 -1.682481 1.479332 -0.283586 29 1 0 -1.239045 2.438950 0.039430 30 1 0 -2.368176 1.717568 -1.120587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.279355 1.494642 0.000000 4 C 1.495655 2.276773 1.342816 0.000000 5 H 1.074698 2.672895 2.946938 2.237282 0.000000 6 H 2.646931 1.076128 2.231387 2.919743 2.690398 7 C 3.750528 2.566314 1.487523 2.603579 4.419864 8 H 4.348000 3.146817 2.147687 3.176095 4.816590 9 H 4.162406 3.427918 2.141092 2.828233 4.944277 10 C 4.519545 2.775805 2.470417 3.726061 5.228345 11 H 5.474512 3.860749 3.389041 4.550615 6.241437 12 H 4.944439 2.920016 2.958136 4.297587 5.477125 13 C 4.124120 2.502454 2.728667 3.747113 4.938228 14 H 5.114956 3.409701 3.811711 4.842561 5.895329 15 H 4.064544 2.998478 2.887110 3.603090 5.024761 16 C 3.185557 1.491823 2.513326 3.342679 3.830044 17 H 3.992028 2.145120 3.392818 4.294855 4.436242 18 H 3.065773 2.146088 3.089664 3.536538 3.782407 19 C 1.491351 3.174945 3.309997 2.486547 2.229664 20 H 2.162417 3.774311 4.212851 3.453764 2.476369 21 H 2.146656 3.053844 3.274539 2.807580 3.053043 22 C 2.462016 4.359358 4.003770 2.856160 3.105219 23 H 2.757953 4.894506 4.553576 3.281270 3.034989 24 H 3.421968 5.174574 4.903723 3.859751 4.073338 25 C 2.914927 4.403558 3.550868 2.446612 3.707991 26 H 3.357798 4.389269 3.540487 2.775348 4.318453 27 H 3.907918 5.477693 4.535315 3.406744 4.577642 28 C 2.549942 3.747637 2.610196 1.486450 3.187040 29 H 3.496630 4.226623 2.846364 2.159325 4.156952 30 H 2.899151 4.360811 3.328446 2.141024 3.186295 6 7 8 9 10 6 H 0.000000 7 C 3.208973 0.000000 8 H 3.474233 1.107312 0.000000 9 H 4.188528 1.107695 1.770056 0.000000 10 C 3.422916 1.545954 2.190348 2.192147 0.000000 11 H 4.525015 2.182227 2.682612 2.380498 1.104322 12 H 3.233031 2.179382 2.371278 3.053960 1.106619 13 C 3.349678 2.559586 3.475728 3.056404 1.540346 14 H 4.119865 3.510352 4.324423 3.969633 2.178360 15 H 4.003727 2.780690 3.845269 2.890982 2.170084 16 C 2.225155 3.099016 3.898606 3.834804 2.568716 17 H 2.406532 3.859687 4.486495 4.713634 3.081311 18 H 2.904964 3.880790 4.784863 4.430372 3.474236 19 C 3.814287 4.635192 5.437358 4.833356 5.200787 20 H 4.220848 5.591924 6.357460 5.882273 6.046153 21 H 3.883636 4.398189 5.342412 4.562757 4.683285 22 C 5.043310 5.169077 5.935540 5.061811 5.989767 23 H 5.399244 5.802117 6.429357 5.746795 6.759512 24 H 5.916923 5.981627 6.832429 5.792318 6.656806 25 C 5.198126 4.387875 5.117124 4.010500 5.395646 26 H 5.328264 4.130545 5.006286 3.629080 4.921611 27 H 6.238292 5.248538 5.895872 4.727756 6.332944 28 C 4.392173 3.414397 3.905452 3.157194 4.708062 29 H 4.906739 3.143666 3.536509 2.597003 4.522157 30 H 4.797547 4.201998 4.477137 4.034316 5.585848 11 12 13 14 15 11 H 0.000000 12 H 1.770433 0.000000 13 C 2.178834 2.172941 0.000000 14 H 2.466485 2.532865 1.104227 0.000000 15 H 2.529421 3.083597 1.107131 1.771624 0.000000 16 C 3.517778 2.796341 1.547460 2.182048 2.178064 17 H 3.988183 2.933820 2.188859 2.364979 3.042570 18 H 4.318992 3.857854 2.184581 2.682463 2.352653 19 C 6.044151 5.793677 4.437820 5.314702 4.088892 20 H 6.938067 6.535667 5.161751 5.933273 4.902185 21 H 5.446737 5.353918 3.692286 4.467479 3.233986 22 C 6.688255 6.728655 5.404983 6.336171 4.831856 23 H 7.514087 7.414410 6.286981 7.254384 5.810463 24 H 7.278396 7.457429 5.901369 6.728620 5.202302 25 C 5.928908 6.249605 5.111857 6.105788 4.439688 26 H 5.320754 5.883187 4.531219 5.442721 3.698530 27 H 6.773340 7.215383 6.129390 7.108369 5.397078 28 C 5.311603 5.428326 4.819652 5.905603 4.409409 29 H 4.931810 5.302101 4.894234 5.952701 4.450110 30 H 6.235614 6.189580 5.779150 6.877844 5.458020 16 17 18 19 20 16 C 0.000000 17 H 1.107273 0.000000 18 H 1.109794 1.767772 0.000000 19 C 3.586487 4.443447 3.002350 0.000000 20 H 4.094268 4.761760 3.371046 1.104671 0.000000 21 H 3.004306 3.905982 2.249567 1.109955 1.771480 22 C 4.865123 5.828156 4.342082 1.547952 2.190939 23 H 5.613373 6.512838 5.148685 2.176591 2.485740 24 H 5.432721 6.378279 4.738826 2.180538 2.526984 25 C 4.971431 6.041320 4.697339 2.573528 3.524556 26 H 4.653917 5.753798 4.351756 2.869925 3.871325 27 H 6.068274 7.143053 5.782556 3.520920 4.347779 28 C 4.673625 5.692058 4.736120 3.039524 4.040164 29 H 5.070113 6.096066 5.273239 4.011627 5.061019 30 H 5.473696 6.422143 5.547315 3.520550 4.352894 21 22 23 24 25 21 H 0.000000 22 C 2.189653 0.000000 23 H 3.093693 1.106749 0.000000 24 H 2.492313 1.105064 1.770920 0.000000 25 C 2.877607 1.540312 2.174928 2.175121 0.000000 26 H 2.731508 2.173326 3.083664 2.473003 1.107262 27 H 3.878635 2.176128 2.475973 2.512628 1.104917 28 C 3.461091 2.573277 2.874762 3.519638 1.546770 29 H 4.241411 3.522171 3.893767 4.343581 2.191294 30 H 4.193929 2.917776 2.783849 3.909928 2.192289 26 27 28 29 30 26 H 0.000000 27 H 1.772280 0.000000 28 C 2.173416 2.180926 0.000000 29 H 2.455987 2.558847 1.105370 0.000000 30 H 3.089041 2.473489 1.107928 1.772278 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093243 -0.818616 -1.015555 2 6 0 1.106444 -0.848607 -0.993724 3 6 0 0.695546 0.555257 -0.686667 4 6 0 -0.646909 0.575822 -0.710085 5 1 0 -1.348282 -1.094978 -2.022309 6 1 0 1.341925 -1.123265 -2.007214 7 6 0 1.731374 1.520666 -0.230852 8 1 0 2.094167 2.138060 -1.075450 9 1 0 1.300604 2.228612 0.504156 10 6 0 2.905678 0.739068 0.401674 11 1 0 3.440105 1.385800 1.119765 12 1 0 3.637218 0.474941 -0.385531 13 6 0 2.432208 -0.545856 1.106982 14 1 0 3.282180 -1.023049 1.625781 15 1 0 1.696983 -0.277401 1.889999 16 6 0 1.786248 -1.556829 0.129586 17 1 0 2.556363 -2.249698 -0.261452 18 1 0 1.060904 -2.191797 0.679435 19 6 0 -1.798962 -1.461149 0.130413 20 1 0 -2.199298 -2.455575 -0.136321 21 1 0 -1.096215 -1.625415 0.973717 22 6 0 -2.946772 -0.523895 0.577898 23 1 0 -3.712853 -0.485534 -0.219939 24 1 0 -3.444192 -0.950994 1.467463 25 6 0 -2.464922 0.904583 0.893864 26 1 0 -1.814123 0.880672 1.789362 27 1 0 -3.331413 1.539323 1.152978 28 6 0 -1.682626 1.549030 -0.274552 29 1 0 -1.239743 2.510371 0.044071 30 1 0 -2.368722 1.783086 -1.112403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6754304 0.6817093 0.5922694 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9103895647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000379 -0.000090 -0.000144 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.733865865740E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064769274 -0.000757956 0.000527362 2 6 -0.064833074 0.001137102 -0.000680125 3 6 0.000235375 0.000190658 -0.000297725 4 6 -0.000187389 0.000205107 -0.000178766 5 1 -0.000024926 0.000077054 -0.000066466 6 1 0.000024251 0.000079727 -0.000075511 7 6 0.000078195 -0.000186123 0.000126043 8 1 -0.000037203 -0.000041439 0.000013675 9 1 0.000030906 -0.000027982 -0.000045153 10 6 -0.000084519 -0.000058528 -0.000010765 11 1 -0.000029636 -0.000041143 -0.000003888 12 1 -0.000006154 0.000009882 0.000015761 13 6 0.000018090 0.000022886 -0.000050798 14 1 -0.000019698 0.000017463 -0.000047123 15 1 -0.000004268 -0.000007647 0.000005723 16 6 0.000127818 -0.000111657 0.000218186 17 1 0.000054422 -0.000065598 0.000079173 18 1 0.000039526 -0.000015017 0.000091367 19 6 -0.000059395 -0.000132182 0.000171783 20 1 -0.000052121 -0.000033391 0.000070462 21 1 -0.000056520 -0.000001758 0.000076207 22 6 0.000034687 0.000020577 0.000022965 23 1 0.000014441 -0.000010632 0.000007006 24 1 0.000024700 0.000014409 -0.000030372 25 6 -0.000004018 -0.000035801 -0.000037261 26 1 -0.000010335 0.000003693 0.000005691 27 1 0.000039042 -0.000045541 -0.000007018 28 6 -0.000083982 -0.000112067 0.000117345 29 1 -0.000030028 -0.000078132 -0.000021060 30 1 0.000032538 -0.000015965 0.000003280 ------------------------------------------------------------------- Cartesian Forces: Max 0.064833074 RMS 0.009661845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058626398 RMS 0.004565805 Search for a local minimum. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 9 DE= -8.88D-06 DEPred=-1.30D-05 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 1.0366D+00 1.1407D-01 Trust test= 6.83D-01 RLast= 3.80D-02 DXMaxT set to 6.16D-01 ITU= 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00259 0.00432 0.00457 0.00468 0.00920 Eigenvalues --- 0.01258 0.01383 0.01502 0.01993 0.02367 Eigenvalues --- 0.02740 0.02916 0.03282 0.03693 0.04023 Eigenvalues --- 0.04186 0.04240 0.04550 0.04783 0.04806 Eigenvalues --- 0.05127 0.05153 0.05669 0.05863 0.05953 Eigenvalues --- 0.05994 0.07251 0.07477 0.07807 0.08183 Eigenvalues --- 0.08264 0.08310 0.08334 0.08402 0.08567 Eigenvalues --- 0.08668 0.08775 0.09090 0.09278 0.10766 Eigenvalues --- 0.11632 0.11948 0.12222 0.12241 0.13983 Eigenvalues --- 0.16296 0.16833 0.18645 0.20020 0.22075 Eigenvalues --- 0.22810 0.24503 0.26443 0.26727 0.26962 Eigenvalues --- 0.27199 0.27539 0.27887 0.28116 0.29225 Eigenvalues --- 0.29432 0.31545 0.32295 0.32615 0.32776 Eigenvalues --- 0.32826 0.32880 0.32892 0.32907 0.32953 Eigenvalues --- 0.32953 0.33009 0.33055 0.33147 0.33177 Eigenvalues --- 0.33213 0.33224 0.35115 0.36569 0.37126 Eigenvalues --- 0.41032 0.59228 0.683651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.21638842D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.72288 0.27028 0.00684 Iteration 1 RMS(Cart)= 0.00276045 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.05863 0.00000 0.00000 0.00000 4.15740 R2 2.82638 -0.00225 0.00031 -0.00019 0.00012 2.82650 R3 2.03088 0.00005 -0.00011 0.00019 0.00008 2.03097 R4 2.81825 0.00023 0.00039 0.00058 0.00098 2.81922 R5 2.82446 -0.00228 0.00034 -0.00029 0.00006 2.82452 R6 2.03359 0.00006 -0.00002 0.00011 0.00009 2.03368 R7 2.81914 0.00020 0.00065 0.00035 0.00099 2.82013 R8 2.53755 -0.00579 0.00018 0.00011 0.00030 2.53786 R9 2.81101 -0.00061 -0.00026 0.00006 -0.00020 2.81081 R10 2.80898 -0.00081 -0.00020 0.00014 -0.00006 2.80892 R11 2.09252 -0.00005 -0.00013 0.00007 -0.00005 2.09246 R12 2.09324 -0.00006 0.00008 -0.00022 -0.00014 2.09310 R13 2.92143 0.00012 -0.00016 -0.00001 -0.00017 2.92126 R14 2.08687 -0.00004 -0.00004 -0.00004 -0.00008 2.08679 R15 2.09121 -0.00002 -0.00001 -0.00002 -0.00004 2.09117 R16 2.91083 0.00045 -0.00022 -0.00013 -0.00034 2.91049 R17 2.08669 -0.00004 0.00000 -0.00010 -0.00010 2.08659 R18 2.09217 0.00001 0.00001 0.00000 0.00001 2.09219 R19 2.92428 0.00030 -0.00028 -0.00005 -0.00033 2.92395 R20 2.09244 0.00005 0.00024 -0.00017 0.00007 2.09251 R21 2.09721 0.00003 -0.00010 0.00021 0.00012 2.09732 R22 2.08753 0.00003 0.00020 -0.00015 0.00005 2.08757 R23 2.09751 0.00002 -0.00028 0.00044 0.00016 2.09767 R24 2.92521 0.00063 -0.00039 0.00017 -0.00021 2.92499 R25 2.09145 -0.00002 -0.00002 0.00000 -0.00002 2.09143 R26 2.08827 -0.00004 -0.00005 -0.00003 -0.00007 2.08819 R27 2.91077 0.00038 -0.00024 0.00001 -0.00023 2.91054 R28 2.09242 0.00000 -0.00002 0.00002 0.00000 2.09243 R29 2.08799 -0.00006 -0.00005 -0.00007 -0.00012 2.08787 R30 2.92297 0.00009 -0.00012 0.00006 -0.00006 2.92291 R31 2.08885 -0.00009 0.00010 -0.00030 -0.00020 2.08864 R32 2.09368 -0.00003 -0.00020 0.00020 0.00000 2.09368 A1 2.09659 0.00019 -0.00025 -0.00032 -0.00057 2.09601 A2 1.96704 -0.00083 0.00024 0.00008 0.00032 1.96736 A3 2.09063 0.00030 -0.00048 0.00107 0.00059 2.09123 A4 2.08675 0.00026 -0.00021 -0.00033 -0.00053 2.08622 A5 2.00037 -0.00098 0.00018 0.00011 0.00029 2.00066 A6 2.08090 0.00039 -0.00031 0.00089 0.00058 2.08148 A7 1.86047 -0.00967 -0.00004 -0.00001 -0.00004 1.86043 A8 2.07271 0.00311 0.00003 -0.00083 -0.00080 2.07191 A9 2.33445 0.00657 -0.00053 0.00075 0.00022 2.33467 A10 1.86254 -0.00937 -0.00010 0.00001 -0.00008 1.86246 A11 2.05141 0.00268 0.00008 -0.00089 -0.00081 2.05060 A12 2.34830 0.00674 -0.00059 0.00092 0.00033 2.34863 A13 1.93508 0.00023 -0.00018 -0.00021 -0.00039 1.93469 A14 1.92550 0.00068 -0.00002 0.00010 0.00008 1.92558 A15 1.90307 -0.00150 0.00025 0.00017 0.00042 1.90349 A16 1.85166 -0.00021 0.00009 -0.00020 -0.00011 1.85155 A17 1.92314 0.00064 -0.00009 0.00009 0.00000 1.92314 A18 1.92520 0.00022 -0.00005 0.00004 -0.00001 1.92519 A19 1.91513 0.00020 -0.00010 0.00004 -0.00006 1.91507 A20 1.90896 0.00007 0.00005 0.00003 0.00007 1.90903 A21 1.95584 -0.00044 -0.00007 0.00032 0.00025 1.95609 A22 1.85712 -0.00007 0.00014 -0.00019 -0.00005 1.85707 A23 1.91722 -0.00008 -0.00006 -0.00027 -0.00033 1.91689 A24 1.90691 0.00033 0.00006 0.00004 0.00010 1.90701 A25 1.91667 -0.00015 0.00000 -0.00008 -0.00008 1.91659 A26 1.90254 -0.00046 0.00012 -0.00003 0.00009 1.90263 A27 1.96501 0.00101 -0.00028 0.00024 -0.00004 1.96496 A28 1.85842 0.00016 0.00017 -0.00012 0.00005 1.85847 A29 1.91318 -0.00027 -0.00008 0.00001 -0.00007 1.91312 A30 1.90489 -0.00035 0.00010 -0.00005 0.00005 1.90494 A31 1.93442 -0.00038 0.00010 -0.00027 -0.00017 1.93425 A32 1.92632 0.00000 0.00034 0.00027 0.00061 1.92693 A33 1.92501 0.00036 -0.00001 0.00049 0.00048 1.92549 A34 1.91935 0.00030 -0.00015 -0.00008 -0.00023 1.91912 A35 1.91101 -0.00019 -0.00036 -0.00008 -0.00044 1.91057 A36 1.84577 -0.00006 0.00007 -0.00034 -0.00027 1.84551 A37 1.95389 -0.00004 0.00039 0.00017 0.00055 1.95445 A38 1.92620 0.00016 -0.00011 0.00061 0.00050 1.92670 A39 1.88826 -0.00003 0.00021 -0.00047 -0.00026 1.88799 A40 1.85425 -0.00001 0.00001 -0.00017 -0.00016 1.85410 A41 1.92424 0.00021 -0.00008 -0.00017 -0.00025 1.92400 A42 1.91712 -0.00030 -0.00045 0.00005 -0.00040 1.91672 A43 1.90271 0.00029 -0.00005 0.00011 0.00006 1.90277 A44 1.90971 -0.00009 -0.00015 0.00022 0.00007 1.90978 A45 1.97019 -0.00033 -0.00007 -0.00020 -0.00027 1.96991 A46 1.85681 -0.00005 0.00017 -0.00017 0.00000 1.85681 A47 1.90950 0.00019 0.00017 -0.00007 0.00010 1.90960 A48 1.91146 0.00002 -0.00005 0.00011 0.00006 1.91152 A49 1.90682 -0.00059 0.00008 -0.00004 0.00004 1.90686 A50 1.91298 0.00034 -0.00018 0.00006 -0.00011 1.91286 A51 1.97105 0.00040 0.00012 -0.00002 0.00010 1.97115 A52 1.85842 0.00006 0.00011 -0.00024 -0.00013 1.85829 A53 1.89933 0.00009 -0.00002 0.00012 0.00010 1.89943 A54 1.91179 -0.00033 -0.00012 0.00011 -0.00001 1.91178 A55 1.87648 -0.00133 0.00046 -0.00016 0.00030 1.87679 A56 1.95487 0.00091 -0.00007 -0.00010 -0.00018 1.95469 A57 1.92647 -0.00012 -0.00017 0.00006 -0.00011 1.92636 A58 1.92544 0.00013 -0.00011 -0.00008 -0.00019 1.92525 A59 1.92418 0.00064 -0.00010 0.00028 0.00018 1.92436 A60 1.85706 -0.00018 -0.00003 0.00001 -0.00001 1.85705 D1 -1.69824 0.00047 -0.00231 0.00071 -0.00160 -1.69985 D2 1.63009 -0.00050 0.00035 0.00042 0.00077 1.63087 D3 1.96835 0.00104 -0.00126 -0.00118 -0.00244 1.96591 D4 -0.98650 0.00007 0.00140 -0.00147 -0.00007 -0.98656 D5 3.05550 -0.00049 -0.00024 0.00054 0.00030 3.05580 D6 -1.16622 -0.00042 -0.00005 0.00083 0.00078 -1.16544 D7 0.93172 -0.00071 -0.00053 0.00096 0.00043 0.93215 D8 0.43692 0.00011 0.00073 -0.00088 -0.00015 0.43677 D9 2.49839 0.00018 0.00092 -0.00059 0.00033 2.49872 D10 -1.68686 -0.00011 0.00044 -0.00046 -0.00002 -1.68687 D11 1.64924 -0.00032 0.00210 0.00034 0.00244 1.65168 D12 -1.65548 0.00037 -0.00066 -0.00005 -0.00071 -1.65619 D13 -1.99298 -0.00089 0.00133 0.00197 0.00329 -1.98968 D14 0.98549 -0.00019 -0.00143 0.00157 0.00014 0.98563 D15 -0.41737 0.00065 0.00088 -0.00274 -0.00187 -0.41924 D16 -2.54806 0.00054 0.00077 -0.00264 -0.00188 -2.54994 D17 1.70190 0.00040 0.00048 -0.00269 -0.00221 1.69970 D18 2.22540 0.00006 0.00014 -0.00150 -0.00136 2.22404 D19 0.09470 -0.00006 0.00003 -0.00140 -0.00137 0.09333 D20 -1.93851 -0.00020 -0.00026 -0.00144 -0.00170 -1.94021 D21 0.01183 -0.00011 -0.00004 -0.00102 -0.00106 0.01077 D22 2.92031 -0.00012 -0.00323 -0.00099 -0.00423 2.91609 D23 -2.93135 -0.00004 0.00322 -0.00030 0.00292 -2.92843 D24 -0.02287 -0.00006 0.00002 -0.00027 -0.00024 -0.02311 D25 1.69997 0.00023 0.00120 0.00010 0.00130 1.70127 D26 -2.53716 0.00053 0.00119 -0.00022 0.00097 -2.53619 D27 -0.42034 0.00027 0.00127 0.00000 0.00127 -0.41907 D28 -1.65879 -0.00086 -0.00238 -0.00059 -0.00298 -1.66177 D29 0.38726 -0.00056 -0.00240 -0.00091 -0.00331 0.38395 D30 2.50407 -0.00082 -0.00231 -0.00069 -0.00300 2.50107 D31 0.90212 -0.00027 -0.00113 0.00123 0.00010 0.90222 D32 3.02010 -0.00043 -0.00100 0.00096 -0.00004 3.02006 D33 -1.19731 -0.00015 -0.00119 0.00095 -0.00025 -1.19755 D34 -1.98730 0.00084 0.00236 0.00107 0.00343 -1.98387 D35 0.13068 0.00068 0.00249 0.00080 0.00329 0.13397 D36 2.19646 0.00095 0.00230 0.00079 0.00309 2.19955 D37 -2.70464 -0.00013 -0.00086 -0.00004 -0.00091 -2.70555 D38 1.54750 -0.00021 -0.00099 0.00015 -0.00085 1.54665 D39 -0.56988 -0.00039 -0.00106 -0.00014 -0.00119 -0.57107 D40 1.45098 0.00014 -0.00074 0.00004 -0.00070 1.45029 D41 -0.58007 0.00006 -0.00087 0.00023 -0.00064 -0.58070 D42 -2.69744 -0.00011 -0.00093 -0.00005 -0.00098 -2.69842 D43 -0.58764 -0.00012 -0.00076 0.00021 -0.00055 -0.58819 D44 -2.61869 -0.00020 -0.00089 0.00040 -0.00049 -2.61918 D45 1.54712 -0.00038 -0.00095 0.00012 -0.00083 1.54629 D46 -3.04794 0.00013 0.00046 -0.00085 -0.00039 -3.04833 D47 -1.01814 -0.00002 0.00073 -0.00105 -0.00032 -1.01846 D48 1.09826 -0.00012 0.00076 -0.00098 -0.00022 1.09804 D49 -0.91436 0.00004 0.00024 -0.00077 -0.00053 -0.91489 D50 1.11544 -0.00011 0.00051 -0.00097 -0.00045 1.11498 D51 -3.05135 -0.00021 0.00054 -0.00089 -0.00035 -3.05170 D52 1.11669 0.00010 0.00041 -0.00113 -0.00072 1.11598 D53 -3.13669 -0.00005 0.00068 -0.00133 -0.00064 -3.13734 D54 -1.02029 -0.00014 0.00071 -0.00125 -0.00054 -1.02084 D55 -0.54631 0.00034 -0.00062 0.00231 0.00169 -0.54463 D56 1.58845 0.00028 -0.00023 0.00241 0.00219 1.59063 D57 -2.67380 0.00027 -0.00044 0.00192 0.00148 -2.67232 D58 -2.68526 0.00003 -0.00037 0.00223 0.00186 -2.68340 D59 -0.55050 -0.00003 0.00002 0.00234 0.00236 -0.54814 D60 1.47043 -0.00004 -0.00019 0.00184 0.00166 1.47209 D61 1.56875 0.00018 -0.00059 0.00239 0.00181 1.57055 D62 -2.57968 0.00013 -0.00019 0.00250 0.00231 -2.57737 D63 -0.55875 0.00011 -0.00040 0.00201 0.00160 -0.55714 D64 1.17892 0.00001 0.00009 -0.00021 -0.00012 1.17880 D65 -3.08019 0.00006 0.00018 -0.00023 -0.00005 -3.08024 D66 -0.94687 -0.00021 -0.00004 -0.00007 -0.00011 -0.94698 D67 -0.96302 -0.00006 -0.00048 -0.00001 -0.00048 -0.96351 D68 1.06105 -0.00001 -0.00038 -0.00002 -0.00041 1.06064 D69 -3.08882 -0.00028 -0.00061 0.00014 -0.00047 -3.08929 D70 -3.00065 0.00001 -0.00018 0.00027 0.00009 -3.00056 D71 -0.97658 0.00006 -0.00009 0.00025 0.00016 -0.97641 D72 1.15674 -0.00021 -0.00031 0.00041 0.00010 1.15684 D73 -1.16502 0.00035 -0.00001 0.00021 0.00020 -1.16482 D74 3.08800 0.00042 -0.00009 0.00048 0.00040 3.08840 D75 0.95131 0.00032 0.00011 0.00031 0.00042 0.95173 D76 2.99620 0.00007 -0.00002 0.00026 0.00024 2.99643 D77 0.96604 0.00015 -0.00010 0.00053 0.00043 0.96647 D78 -1.17066 0.00004 0.00010 0.00036 0.00046 -1.17020 D79 0.96731 0.00001 -0.00029 0.00043 0.00014 0.96745 D80 -1.06285 0.00009 -0.00037 0.00071 0.00034 -1.06251 D81 3.08364 -0.00002 -0.00017 0.00054 0.00036 3.08400 D82 -0.86962 0.00099 0.00028 -0.00093 -0.00065 -0.87027 D83 -3.00592 0.00064 0.00014 -0.00065 -0.00051 -3.00643 D84 1.23125 0.00040 0.00030 -0.00079 -0.00049 1.23077 D85 1.25095 0.00057 0.00046 -0.00092 -0.00046 1.25049 D86 -0.88535 0.00022 0.00031 -0.00064 -0.00032 -0.88568 D87 -2.93136 -0.00002 0.00047 -0.00078 -0.00031 -2.93167 D88 -3.00698 0.00051 0.00051 -0.00108 -0.00056 -3.00754 D89 1.13991 0.00016 0.00037 -0.00080 -0.00043 1.13948 D90 -0.90610 -0.00008 0.00053 -0.00094 -0.00041 -0.90651 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.010997 0.001800 NO RMS Displacement 0.002761 0.001200 NO Predicted change in Energy=-2.503073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094486 -0.883996 -1.037606 2 6 0 1.105156 -0.915875 -1.014047 3 6 0 0.695254 0.487396 -0.702831 4 6 0 -0.647341 0.508979 -0.726387 5 1 0 -1.350806 -1.155158 -2.045495 6 1 0 1.342661 -1.186583 -2.028178 7 6 0 1.731762 1.448659 -0.240198 8 1 0 2.097092 2.069327 -1.081257 9 1 0 1.300747 2.153952 0.497100 10 6 0 2.903618 0.662506 0.390999 11 1 0 3.437980 1.305433 1.112484 12 1 0 3.636003 0.400271 -0.396028 13 6 0 2.427146 -0.624125 1.090759 14 1 0 3.275736 -1.104813 1.608479 15 1 0 1.691574 -0.357462 1.874071 16 6 0 1.780595 -1.630047 0.108827 17 1 0 2.549731 -2.324091 -0.282160 18 1 0 1.052439 -2.264628 0.655521 19 6 0 -1.798180 -1.532555 0.106883 20 1 0 -2.199016 -2.525837 -0.163442 21 1 0 -1.094304 -1.700592 0.948613 22 6 0 -2.945307 -0.597676 0.560656 23 1 0 -3.712697 -0.555555 -0.235713 24 1 0 -3.441226 -1.028986 1.448978 25 6 0 -2.462778 0.829118 0.882551 26 1 0 -1.810301 0.800897 1.776705 27 1 0 -3.328733 1.462492 1.146492 28 6 0 -1.682872 1.479339 -0.284222 29 1 0 -1.239895 2.439224 0.038267 30 1 0 -2.370431 1.717158 -1.119812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.279465 1.494672 0.000000 4 C 1.495719 2.276885 1.342975 0.000000 5 H 1.074742 2.674490 2.947387 2.237020 0.000000 6 H 2.648109 1.076175 2.231118 2.920565 2.693706 7 C 3.750309 2.565638 1.487415 2.603749 4.420541 8 H 4.348585 3.146409 2.147292 3.176875 4.818201 9 H 4.161922 3.427194 2.140996 2.828057 4.944263 10 C 4.518564 2.774871 2.470628 3.725780 5.228818 11 H 5.473549 3.859846 3.389262 4.550344 6.241780 12 H 4.943530 2.918796 2.957993 4.297440 5.477989 13 C 4.123029 2.502596 2.729816 3.746787 4.938726 14 H 5.113645 3.409510 3.812633 4.842154 5.895673 15 H 4.064140 2.999490 2.889094 3.603280 5.025475 16 C 3.183865 1.492350 2.514025 3.341840 3.830444 17 H 3.990600 2.146049 3.394187 4.294752 4.437336 18 H 3.063023 2.146944 3.089714 3.534376 3.781798 19 C 1.491868 3.172719 3.309539 2.487294 2.230540 20 H 2.163282 3.772673 4.212755 3.454665 2.477972 21 H 2.147532 3.050482 3.273694 2.808488 3.054174 22 C 2.462104 4.357430 4.003431 2.856889 3.105679 23 H 2.757886 4.893603 4.553677 3.281829 3.035353 24 H 3.422179 5.171932 4.903077 3.860485 4.073956 25 C 2.914445 4.401392 3.550124 2.446831 3.707734 26 H 3.357320 4.385829 3.538952 2.775457 4.318159 27 H 3.907448 5.475759 4.534675 3.406865 4.577452 28 C 2.549341 3.747372 2.610491 1.486416 3.186366 29 H 3.496060 4.226502 2.846693 2.159088 4.156194 30 H 2.898413 4.361624 3.329356 2.140916 3.185392 6 7 8 9 10 6 H 0.000000 7 C 3.208235 0.000000 8 H 3.473726 1.107283 0.000000 9 H 4.187834 1.107619 1.769897 0.000000 10 C 3.421715 1.545863 2.190244 2.192000 0.000000 11 H 4.523745 2.182073 2.682166 2.380430 1.104282 12 H 3.231321 2.179342 2.371399 3.053930 1.106600 13 C 3.349662 2.559578 3.475813 3.055964 1.540166 14 H 4.119313 3.510225 4.324240 3.969294 2.178106 15 H 4.004589 2.780975 3.845480 2.890674 2.169997 16 C 2.226037 3.098812 3.898954 3.834014 2.568385 17 H 2.408220 3.860632 4.488381 4.713818 3.081906 18 H 2.906656 3.879728 4.784440 4.428386 3.473464 19 C 3.813538 4.633421 5.436762 4.831765 5.196723 20 H 4.220701 5.590485 6.357237 5.880908 6.042335 21 H 3.881274 4.395191 5.340194 4.560443 4.677451 22 C 5.043367 5.167575 5.935872 5.060086 5.985547 23 H 5.400720 5.801640 6.431065 5.745700 6.756632 24 H 5.916167 5.979285 6.831881 5.789946 6.651129 25 C 5.197766 4.386179 5.117331 4.008476 5.391437 26 H 5.326198 4.127191 5.004456 3.625847 4.915320 27 H 6.238434 5.247067 5.896668 4.725666 6.328740 28 C 4.393446 3.415055 3.907873 3.157142 4.707338 29 H 4.907776 3.144759 3.539158 2.597454 4.522151 30 H 4.800406 4.204022 4.481548 4.035188 5.586631 11 12 13 14 15 11 H 0.000000 12 H 1.770350 0.000000 13 C 2.178406 2.172846 0.000000 14 H 2.466094 2.532413 1.104174 0.000000 15 H 2.528867 3.083555 1.107137 1.771621 0.000000 16 C 3.517285 2.796356 1.547287 2.181805 2.177954 17 H 3.988417 2.935150 2.188565 2.363945 3.041939 18 H 4.317981 3.857751 2.184148 2.682602 2.351731 19 C 6.040098 5.789566 4.432453 5.308708 4.084383 20 H 6.934143 6.531741 5.156637 5.927219 4.897959 21 H 5.441014 5.347662 3.685050 4.459554 3.228248 22 C 6.683763 6.724937 5.398607 6.329020 4.825291 23 H 7.510865 7.412334 6.281871 7.248512 5.804876 24 H 7.272291 7.452113 5.893219 6.719284 5.193967 25 C 5.924415 6.246103 5.105549 6.098984 4.432802 26 H 5.314151 5.877371 4.522960 5.433950 3.689771 27 H 6.768621 7.212158 6.122681 7.100951 5.389350 28 C 5.310758 5.428380 4.817404 5.903215 4.406694 29 H 4.931727 5.302859 4.892753 5.951192 4.448049 30 H 6.236209 6.191551 5.777974 6.876503 5.455940 16 17 18 19 20 16 C 0.000000 17 H 1.107311 0.000000 18 H 1.109855 1.767672 0.000000 19 C 3.580104 4.436464 2.993820 0.000000 20 H 4.088261 4.754513 3.363166 1.104696 0.000000 21 H 2.995874 3.896478 2.238871 1.110039 1.771464 22 C 4.858405 5.821193 4.332401 1.547840 2.190679 23 H 5.607986 6.507525 5.140209 2.176529 2.485652 24 H 5.424454 6.369121 4.727516 2.180459 2.526569 25 C 4.965115 6.035274 4.688236 2.573102 3.524117 26 H 4.646057 5.745812 4.341633 2.869399 3.870714 27 H 6.061831 7.136918 5.772967 3.520467 4.347293 28 C 4.671014 5.690431 4.730996 3.039369 4.040102 29 H 5.068265 6.095335 5.268967 4.011411 5.060872 30 H 5.472144 6.421943 5.542785 3.520354 4.352819 21 22 23 24 25 21 H 0.000000 22 C 2.189326 0.000000 23 H 3.093497 1.106736 0.000000 24 H 2.491880 1.105025 1.770880 0.000000 25 C 2.876895 1.540193 2.174886 2.175029 0.000000 26 H 2.730538 2.173251 3.083650 2.473013 1.107264 27 H 3.877749 2.175894 2.475970 2.512293 1.104855 28 C 3.460962 2.573238 2.874602 3.519586 1.546739 29 H 4.241227 3.521943 3.893394 4.343322 2.191050 30 H 4.193793 2.917690 2.783619 3.909807 2.192396 26 27 28 29 30 26 H 0.000000 27 H 1.772149 0.000000 28 C 2.173462 2.180845 0.000000 29 H 2.455940 2.558400 1.105263 0.000000 30 H 3.089189 2.473728 1.107930 1.772185 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093546 -0.815998 -1.018585 2 6 0 1.106116 -0.846971 -0.995664 3 6 0 0.695789 0.557181 -0.689014 4 6 0 -0.646821 0.578180 -0.712188 5 1 0 -1.350103 -1.090633 -2.025473 6 1 0 1.343381 -1.120987 -2.008962 7 6 0 1.732091 1.520379 -0.229957 8 1 0 2.096903 2.138362 -1.073215 9 1 0 1.301059 2.227978 0.505118 10 6 0 2.904456 0.736788 0.403475 11 1 0 3.438818 1.382330 1.122621 12 1 0 3.636674 0.472191 -0.382916 13 6 0 2.428705 -0.547670 1.107706 14 1 0 3.277651 -1.026301 1.626746 15 1 0 1.693297 -0.278659 1.890368 16 6 0 1.782203 -1.557121 0.129370 17 1 0 2.551468 -2.252183 -0.259549 18 1 0 1.054470 -2.190139 0.678434 19 6 0 -1.796609 -1.460982 0.128310 20 1 0 -2.197161 -2.455315 -0.138549 21 1 0 -1.092386 -1.625932 0.970360 22 6 0 -2.943936 -0.525019 0.579335 23 1 0 -3.711610 -0.485855 -0.216911 24 1 0 -3.439393 -0.953535 1.469265 25 6 0 -2.461837 0.903028 0.896282 26 1 0 -1.809048 0.878050 1.790304 27 1 0 -3.327942 1.536958 1.158391 28 6 0 -1.682569 1.549628 -0.272927 29 1 0 -1.239845 2.510754 0.046192 30 1 0 -2.370500 1.784386 -1.109078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6740616 0.6824224 0.5930664 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9648964987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000586 -0.000011 0.000135 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.733839859021E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064780959 -0.000959251 0.000757089 2 6 -0.064824327 0.000930987 -0.000665218 3 6 0.000078179 -0.000019264 0.000004396 4 6 -0.000082860 0.000011316 0.000001614 5 1 -0.000010149 0.000011307 0.000013422 6 1 0.000033922 0.000019595 0.000001621 7 6 0.000066168 -0.000037889 0.000012489 8 1 0.000001076 -0.000005022 -0.000000928 9 1 0.000008547 -0.000004074 -0.000010679 10 6 -0.000036194 0.000002629 -0.000004725 11 1 -0.000002428 0.000004201 0.000005191 12 1 -0.000001427 0.000003514 -0.000002565 13 6 -0.000009654 0.000026274 -0.000012618 14 1 0.000007422 0.000004041 -0.000009784 15 1 -0.000004024 -0.000001438 0.000009838 16 6 0.000034260 0.000013061 -0.000049174 17 1 -0.000006180 -0.000021970 0.000013244 18 1 -0.000005661 0.000012066 0.000008680 19 6 -0.000011131 0.000032783 -0.000067431 20 1 0.000006397 0.000003282 0.000009048 21 1 -0.000014697 0.000011845 -0.000016494 22 6 0.000016829 0.000008696 0.000006409 23 1 0.000003263 -0.000007760 0.000001091 24 1 0.000006363 0.000006604 -0.000011530 25 6 -0.000000407 -0.000004698 -0.000023773 26 1 0.000003314 0.000004241 0.000001681 27 1 0.000012488 -0.000007517 -0.000002555 28 6 -0.000047791 -0.000013060 0.000023295 29 1 -0.000012175 -0.000009702 -0.000007223 30 1 0.000009919 -0.000014797 0.000015588 ------------------------------------------------------------------- Cartesian Forces: Max 0.064824327 RMS 0.009661843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058699270 RMS 0.004571170 Search for a local minimum. Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 9 10 DE= -2.60D-06 DEPred=-2.50D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.0366D+00 4.1552D-02 Trust test= 1.04D+00 RLast= 1.39D-02 DXMaxT set to 6.16D-01 ITU= 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00250 0.00412 0.00457 0.00469 0.00926 Eigenvalues --- 0.01246 0.01381 0.01508 0.01985 0.02342 Eigenvalues --- 0.02743 0.02931 0.03291 0.03793 0.04016 Eigenvalues --- 0.04190 0.04314 0.04585 0.04783 0.04804 Eigenvalues --- 0.05124 0.05152 0.05667 0.05837 0.05967 Eigenvalues --- 0.05997 0.07224 0.07492 0.07798 0.08192 Eigenvalues --- 0.08262 0.08314 0.08337 0.08395 0.08571 Eigenvalues --- 0.08662 0.08778 0.09071 0.09239 0.10727 Eigenvalues --- 0.11629 0.11839 0.12223 0.12241 0.13989 Eigenvalues --- 0.16262 0.16892 0.18586 0.20027 0.21652 Eigenvalues --- 0.22781 0.24485 0.26335 0.26638 0.27102 Eigenvalues --- 0.27128 0.27556 0.27876 0.28095 0.29222 Eigenvalues --- 0.29484 0.31431 0.32395 0.32612 0.32791 Eigenvalues --- 0.32837 0.32879 0.32892 0.32911 0.32952 Eigenvalues --- 0.32953 0.32998 0.33057 0.33146 0.33152 Eigenvalues --- 0.33213 0.33219 0.35149 0.36584 0.38392 Eigenvalues --- 0.41031 0.59234 0.667311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.20355714D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04008 -0.02903 -0.01398 0.00293 Iteration 1 RMS(Cart)= 0.00086330 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.05870 0.00000 0.00000 0.00000 4.15740 R2 2.82650 -0.00226 0.00001 0.00003 0.00004 2.82654 R3 2.03097 -0.00001 0.00001 -0.00006 -0.00005 2.03092 R4 2.81922 -0.00019 0.00007 -0.00031 -0.00024 2.81898 R5 2.82452 -0.00226 0.00001 0.00000 0.00001 2.82453 R6 2.03368 0.00000 0.00001 -0.00002 -0.00001 2.03366 R7 2.82013 -0.00024 0.00005 -0.00012 -0.00007 2.82006 R8 2.53786 -0.00597 0.00001 0.00011 0.00013 2.53798 R9 2.81081 -0.00048 0.00000 -0.00001 -0.00001 2.81080 R10 2.80892 -0.00074 0.00000 0.00002 0.00002 2.80894 R11 2.09246 0.00000 0.00000 0.00001 0.00001 2.09247 R12 2.09310 -0.00001 -0.00001 -0.00005 -0.00006 2.09304 R13 2.92126 0.00012 -0.00001 -0.00020 -0.00020 2.92105 R14 2.08679 0.00000 0.00000 0.00002 0.00001 2.08680 R15 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 R16 2.91049 0.00053 -0.00001 -0.00011 -0.00012 2.91037 R17 2.08659 0.00000 -0.00001 -0.00001 -0.00001 2.08657 R18 2.09219 0.00001 0.00000 0.00003 0.00003 2.09221 R19 2.92395 0.00044 0.00000 0.00001 0.00001 2.92396 R20 2.09251 0.00000 0.00000 0.00000 0.00000 2.09252 R21 2.09732 0.00000 0.00001 0.00002 0.00003 2.09735 R22 2.08757 -0.00001 0.00000 -0.00004 -0.00003 2.08754 R23 2.09767 -0.00002 0.00002 -0.00006 -0.00004 2.09763 R24 2.92499 0.00070 0.00001 -0.00014 -0.00013 2.92487 R25 2.09143 0.00000 0.00000 -0.00001 -0.00001 2.09142 R26 2.08819 -0.00001 0.00000 -0.00005 -0.00006 2.08814 R27 2.91054 0.00046 0.00000 -0.00012 -0.00012 2.91042 R28 2.09243 0.00000 0.00000 0.00001 0.00001 2.09244 R29 2.08787 -0.00001 -0.00001 -0.00005 -0.00005 2.08782 R30 2.92291 0.00005 0.00000 -0.00016 -0.00017 2.92274 R31 2.08864 -0.00002 -0.00001 -0.00006 -0.00007 2.08858 R32 2.09368 -0.00002 0.00000 -0.00005 -0.00005 2.09364 A1 2.09601 0.00026 -0.00002 -0.00030 -0.00032 2.09569 A2 1.96736 -0.00085 0.00000 0.00011 0.00011 1.96748 A3 2.09123 0.00023 0.00004 -0.00004 0.00000 2.09123 A4 2.08622 0.00036 -0.00002 -0.00030 -0.00032 2.08590 A5 2.00066 -0.00104 -0.00001 -0.00008 -0.00009 2.00057 A6 2.08148 0.00034 0.00004 0.00002 0.00006 2.08154 A7 1.86043 -0.00966 0.00000 0.00001 0.00002 1.86045 A8 2.07191 0.00323 -0.00003 -0.00027 -0.00031 2.07160 A9 2.33467 0.00646 0.00004 0.00035 0.00039 2.33506 A10 1.86246 -0.00934 0.00000 -0.00007 -0.00006 1.86240 A11 2.05060 0.00277 -0.00003 -0.00027 -0.00031 2.05029 A12 2.34863 0.00663 0.00005 0.00041 0.00045 2.34908 A13 1.93469 0.00029 -0.00001 -0.00014 -0.00014 1.93455 A14 1.92558 0.00068 0.00000 0.00009 0.00009 1.92567 A15 1.90349 -0.00158 0.00001 0.00012 0.00013 1.90363 A16 1.85155 -0.00022 -0.00001 -0.00004 -0.00005 1.85150 A17 1.92314 0.00062 0.00000 -0.00008 -0.00008 1.92306 A18 1.92519 0.00027 0.00000 0.00005 0.00005 1.92523 A19 1.91507 0.00022 0.00000 -0.00003 -0.00003 1.91504 A20 1.90903 0.00008 0.00000 -0.00003 -0.00003 1.90900 A21 1.95609 -0.00052 0.00002 0.00007 0.00009 1.95618 A22 1.85707 -0.00008 -0.00001 0.00000 -0.00001 1.85706 A23 1.91689 -0.00003 -0.00001 -0.00004 -0.00005 1.91685 A24 1.90701 0.00034 0.00000 0.00003 0.00003 1.90704 A25 1.91659 -0.00015 -0.00001 -0.00012 -0.00013 1.91647 A26 1.90263 -0.00047 0.00000 0.00003 0.00003 1.90266 A27 1.96496 0.00102 0.00001 0.00012 0.00013 1.96509 A28 1.85847 0.00016 0.00000 0.00000 0.00000 1.85847 A29 1.91312 -0.00026 0.00000 -0.00005 -0.00005 1.91307 A30 1.90494 -0.00036 0.00000 0.00001 0.00001 1.90496 A31 1.93425 -0.00030 -0.00001 -0.00001 -0.00001 1.93423 A32 1.92693 -0.00007 0.00003 0.00027 0.00030 1.92722 A33 1.92549 0.00027 0.00002 -0.00013 -0.00011 1.92538 A34 1.91912 0.00034 -0.00001 0.00017 0.00016 1.91928 A35 1.91057 -0.00017 -0.00002 -0.00021 -0.00023 1.91033 A36 1.84551 -0.00004 -0.00001 -0.00010 -0.00011 1.84540 A37 1.95445 -0.00013 0.00002 0.00012 0.00013 1.95458 A38 1.92670 0.00009 0.00003 -0.00012 -0.00009 1.92661 A39 1.88799 0.00007 -0.00001 0.00007 0.00007 1.88806 A40 1.85410 0.00001 -0.00001 -0.00003 -0.00004 1.85405 A41 1.92400 0.00025 -0.00001 0.00007 0.00005 1.92405 A42 1.91672 -0.00030 -0.00001 -0.00012 -0.00013 1.91659 A43 1.90277 0.00029 0.00000 -0.00001 -0.00001 1.90276 A44 1.90978 -0.00008 0.00001 0.00001 0.00002 1.90980 A45 1.96991 -0.00035 0.00000 -0.00009 -0.00009 1.96982 A46 1.85681 -0.00005 -0.00001 -0.00001 -0.00002 1.85679 A47 1.90960 0.00021 0.00000 0.00010 0.00010 1.90970 A48 1.91152 0.00001 0.00000 0.00001 0.00001 1.91153 A49 1.90686 -0.00057 0.00001 0.00008 0.00008 1.90694 A50 1.91286 0.00037 0.00000 0.00002 0.00002 1.91288 A51 1.97115 0.00035 0.00000 -0.00012 -0.00012 1.97104 A52 1.85829 0.00005 -0.00001 -0.00002 -0.00003 1.85826 A53 1.89943 0.00009 0.00001 0.00003 0.00003 1.89946 A54 1.91178 -0.00031 0.00000 0.00002 0.00001 1.91180 A55 1.87679 -0.00138 -0.00001 0.00002 0.00001 1.87680 A56 1.95469 0.00093 -0.00001 0.00011 0.00010 1.95479 A57 1.92636 -0.00009 0.00001 -0.00013 -0.00012 1.92623 A58 1.92525 0.00016 0.00000 0.00006 0.00006 1.92531 A59 1.92436 0.00062 0.00001 -0.00009 -0.00008 1.92428 A60 1.85705 -0.00019 0.00000 0.00002 0.00002 1.85707 D1 -1.69985 0.00050 0.00007 -0.00003 0.00004 -1.69981 D2 1.63087 -0.00053 0.00000 -0.00038 -0.00037 1.63049 D3 1.96591 0.00112 0.00003 0.00039 0.00042 1.96633 D4 -0.98656 0.00009 -0.00004 0.00005 0.00001 -0.98656 D5 3.05580 -0.00047 -0.00001 0.00017 0.00016 3.05595 D6 -1.16544 -0.00049 0.00000 0.00013 0.00013 -1.16531 D7 0.93215 -0.00076 0.00000 -0.00004 -0.00004 0.93211 D8 0.43677 0.00014 -0.00004 0.00068 0.00064 0.43742 D9 2.49872 0.00012 -0.00003 0.00064 0.00062 2.49934 D10 -1.68687 -0.00015 -0.00003 0.00047 0.00045 -1.68643 D11 1.65168 -0.00034 -0.00004 0.00080 0.00077 1.65245 D12 -1.65619 0.00043 0.00002 0.00130 0.00131 -1.65487 D13 -1.98968 -0.00094 0.00000 0.00008 0.00008 -1.98960 D14 0.98563 -0.00016 0.00005 0.00057 0.00063 0.98626 D15 -0.41924 0.00068 -0.00007 -0.00100 -0.00107 -0.42031 D16 -2.54994 0.00051 -0.00008 -0.00139 -0.00147 -2.55141 D17 1.69970 0.00044 -0.00009 -0.00136 -0.00144 1.69825 D18 2.22404 0.00009 -0.00005 -0.00182 -0.00187 2.22217 D19 0.09333 -0.00008 -0.00006 -0.00221 -0.00227 0.09107 D20 -1.94021 -0.00015 -0.00007 -0.00218 -0.00225 -1.94246 D21 0.01077 -0.00005 -0.00006 -0.00032 -0.00038 0.01039 D22 2.91609 0.00002 0.00001 -0.00001 0.00000 2.91609 D23 -2.92843 -0.00009 -0.00012 -0.00082 -0.00094 -2.92937 D24 -0.02311 -0.00003 -0.00005 -0.00052 -0.00056 -0.02368 D25 1.70127 0.00018 -0.00002 -0.00016 -0.00018 1.70109 D26 -2.53619 0.00051 -0.00003 -0.00025 -0.00028 -2.53647 D27 -0.41907 0.00026 -0.00002 -0.00006 -0.00008 -0.41915 D28 -1.66177 -0.00081 0.00005 0.00042 0.00047 -1.66130 D29 0.38395 -0.00048 0.00004 0.00034 0.00038 0.38433 D30 2.50107 -0.00073 0.00004 0.00053 0.00057 2.50164 D31 0.90222 -0.00027 0.00007 0.00021 0.00028 0.90250 D32 3.02006 -0.00041 0.00006 0.00037 0.00043 3.02048 D33 -1.19755 -0.00011 0.00006 0.00038 0.00044 -1.19711 D34 -1.98387 0.00077 -0.00001 -0.00015 -0.00016 -1.98403 D35 0.13397 0.00063 -0.00003 0.00001 -0.00002 0.13395 D36 2.19955 0.00093 -0.00003 0.00002 0.00000 2.19954 D37 -2.70555 -0.00013 0.00001 0.00005 0.00006 -2.70549 D38 1.54665 -0.00021 0.00002 0.00009 0.00011 1.54676 D39 -0.57107 -0.00036 0.00001 0.00003 0.00004 -0.57103 D40 1.45029 0.00014 0.00001 0.00019 0.00020 1.45049 D41 -0.58070 0.00006 0.00002 0.00023 0.00025 -0.58045 D42 -2.69842 -0.00009 0.00001 0.00017 0.00018 -2.69824 D43 -0.58819 -0.00013 0.00002 0.00026 0.00028 -0.58791 D44 -2.61918 -0.00021 0.00003 0.00030 0.00033 -2.61885 D45 1.54629 -0.00036 0.00002 0.00024 0.00026 1.54654 D46 -3.04833 0.00012 -0.00003 -0.00050 -0.00053 -3.04886 D47 -1.01846 -0.00004 -0.00004 -0.00055 -0.00059 -1.01905 D48 1.09804 -0.00014 -0.00003 -0.00044 -0.00047 1.09757 D49 -0.91489 0.00004 -0.00003 -0.00052 -0.00055 -0.91544 D50 1.11498 -0.00013 -0.00004 -0.00057 -0.00060 1.11438 D51 -3.05170 -0.00023 -0.00003 -0.00046 -0.00048 -3.05219 D52 1.11598 0.00012 -0.00004 -0.00053 -0.00057 1.11541 D53 -3.13734 -0.00004 -0.00005 -0.00058 -0.00063 -3.13796 D54 -1.02084 -0.00015 -0.00004 -0.00047 -0.00050 -1.02134 D55 -0.54463 0.00033 0.00006 0.00088 0.00094 -0.54369 D56 1.59063 0.00026 0.00009 0.00133 0.00142 1.59205 D57 -2.67232 0.00030 0.00005 0.00119 0.00124 -2.67108 D58 -2.68340 0.00001 0.00007 0.00098 0.00105 -2.68235 D59 -0.54814 -0.00006 0.00009 0.00143 0.00153 -0.54661 D60 1.47209 -0.00002 0.00006 0.00129 0.00135 1.47344 D61 1.57055 0.00016 0.00007 0.00100 0.00107 1.57163 D62 -2.57737 0.00010 0.00010 0.00145 0.00155 -2.57582 D63 -0.55714 0.00014 0.00006 0.00131 0.00138 -0.55577 D64 1.17880 0.00000 0.00002 0.00006 0.00008 1.17888 D65 -3.08024 0.00005 0.00002 0.00004 0.00006 -3.08018 D66 -0.94698 -0.00023 0.00003 0.00000 0.00002 -0.94696 D67 -0.96351 -0.00004 0.00001 -0.00018 -0.00016 -0.96367 D68 1.06064 0.00001 0.00001 -0.00019 -0.00018 1.06046 D69 -3.08929 -0.00027 0.00002 -0.00024 -0.00022 -3.08951 D70 -3.00056 -0.00003 0.00005 -0.00011 -0.00006 -3.00063 D71 -0.97641 0.00003 0.00004 -0.00013 -0.00008 -0.97650 D72 1.15684 -0.00026 0.00005 -0.00017 -0.00012 1.15672 D73 -1.16482 0.00035 0.00000 0.00023 0.00022 -1.16460 D74 3.08840 0.00041 0.00001 0.00020 0.00020 3.08860 D75 0.95173 0.00030 0.00001 0.00024 0.00025 0.95198 D76 2.99643 0.00008 0.00000 0.00023 0.00023 2.99666 D77 0.96647 0.00013 0.00001 0.00020 0.00021 0.96668 D78 -1.17020 0.00003 0.00002 0.00024 0.00026 -1.16995 D79 0.96745 0.00002 0.00001 0.00018 0.00019 0.96765 D80 -1.06251 0.00008 0.00002 0.00015 0.00017 -1.06234 D81 3.08400 -0.00003 0.00003 0.00019 0.00022 3.08422 D82 -0.87027 0.00100 -0.00006 -0.00046 -0.00052 -0.87078 D83 -3.00643 0.00064 -0.00004 -0.00064 -0.00069 -3.00712 D84 1.23077 0.00040 -0.00005 -0.00065 -0.00070 1.23006 D85 1.25049 0.00057 -0.00005 -0.00042 -0.00047 1.25002 D86 -0.88568 0.00021 -0.00003 -0.00060 -0.00064 -0.88631 D87 -2.93167 -0.00003 -0.00004 -0.00061 -0.00065 -2.93232 D88 -3.00754 0.00052 -0.00006 -0.00042 -0.00048 -3.00802 D89 1.13948 0.00016 -0.00004 -0.00061 -0.00065 1.13883 D90 -0.90651 -0.00008 -0.00004 -0.00062 -0.00066 -0.90717 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003717 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-1.861403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094513 -0.883711 -1.037476 2 6 0 1.105121 -0.915795 -1.013390 3 6 0 0.695287 0.487504 -0.702197 4 6 0 -0.647373 0.509174 -0.725744 5 1 0 -1.350705 -1.154190 -2.045553 6 1 0 1.343227 -1.186035 -2.027498 7 6 0 1.732284 1.448584 -0.240298 8 1 0 2.097288 2.068872 -1.081783 9 1 0 1.301894 2.154262 0.496952 10 6 0 2.904305 0.662475 0.390386 11 1 0 3.439095 1.305506 1.111471 12 1 0 3.636252 0.400075 -0.396992 13 6 0 2.428201 -0.623935 1.090667 14 1 0 3.277263 -1.104737 1.607491 15 1 0 1.693541 -0.357049 1.874779 16 6 0 1.780406 -1.629885 0.109579 17 1 0 2.548590 -2.325187 -0.281048 18 1 0 1.051763 -2.263219 0.657099 19 6 0 -1.798686 -1.532565 0.106387 20 1 0 -2.199356 -2.525805 -0.164260 21 1 0 -1.095163 -1.700750 0.948358 22 6 0 -2.945912 -0.597866 0.560054 23 1 0 -3.713015 -0.555474 -0.236568 24 1 0 -3.442157 -1.029452 1.448024 25 6 0 -2.463352 0.828698 0.882624 26 1 0 -1.810994 0.800136 1.776861 27 1 0 -3.329269 1.462026 1.146685 28 6 0 -1.683326 1.479197 -0.283796 29 1 0 -1.240856 2.439244 0.038782 30 1 0 -2.370722 1.716675 -1.119586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.279480 1.494675 0.000000 4 C 1.495740 2.276952 1.343041 0.000000 5 H 1.074716 2.674560 2.947177 2.236817 0.000000 6 H 2.648419 1.076169 2.230916 2.920751 2.694181 7 C 3.750450 2.565403 1.487410 2.604019 4.420204 8 H 4.348253 3.146000 2.147188 3.176883 4.817223 9 H 4.162513 3.427113 2.141030 2.828593 4.944337 10 C 4.518852 2.774633 2.470650 3.726079 5.228688 11 H 5.473961 3.859618 3.389248 4.550684 6.241722 12 H 4.943528 2.918576 2.958052 4.297607 5.477521 13 C 4.123832 2.502555 2.729954 3.747325 4.939350 14 H 5.114405 3.409240 3.812675 4.842671 5.896208 15 H 4.065937 2.999992 2.889738 3.604572 5.027114 16 C 3.183972 1.492311 2.513921 3.341774 3.830762 17 H 3.990268 2.146232 3.394603 4.294827 4.437253 18 H 3.062863 2.146842 3.088889 3.533480 3.782344 19 C 1.491742 3.172759 3.309741 2.487300 2.230404 20 H 2.163252 3.772628 4.212881 3.454709 2.478064 21 H 2.147344 3.050550 3.273911 2.808362 3.054101 22 C 2.462009 4.357485 4.003703 2.856938 3.105378 23 H 2.757851 4.893640 4.553871 3.281909 3.035029 24 H 3.422043 5.171964 4.903371 3.860500 4.073673 25 C 2.914248 4.401377 3.550362 2.446778 3.707297 26 H 3.356959 4.385618 3.539055 2.775195 4.317651 27 H 3.907323 5.475744 4.534877 3.406829 4.577083 28 C 2.549130 3.747496 2.610807 1.486426 3.185773 29 H 3.495965 4.226933 2.847278 2.159142 4.155633 30 H 2.897836 4.361498 3.329488 2.140818 3.184292 6 7 8 9 10 6 H 0.000000 7 C 3.207284 0.000000 8 H 3.472378 1.107287 0.000000 9 H 4.187140 1.107590 1.769844 0.000000 10 C 3.420544 1.545756 2.190094 2.191918 0.000000 11 H 4.522562 2.181961 2.682078 2.380263 1.104289 12 H 3.229901 2.179224 2.371125 3.053774 1.106601 13 C 3.349042 2.559512 3.475667 3.056051 1.540104 14 H 4.118283 3.510090 4.323926 3.969441 2.177953 15 H 4.004710 2.781251 3.845694 2.891103 2.169976 16 C 2.226033 3.098661 3.898790 3.833902 2.568446 17 H 2.408454 3.861264 4.489166 4.714340 3.082772 18 H 2.907291 3.878905 4.783707 4.427454 3.473144 19 C 3.813813 4.634133 5.436976 4.833097 5.197785 20 H 4.220964 5.591006 6.357205 5.882090 6.043187 21 H 3.881545 4.396096 5.340718 4.561881 4.678878 22 C 5.043618 5.168563 5.936412 5.061822 5.986842 23 H 5.400983 5.802374 6.431267 5.747175 6.757617 24 H 5.916390 5.980463 6.832641 5.791942 6.652728 25 C 5.197885 4.387320 5.118238 4.010354 5.392742 26 H 5.326081 4.128466 5.005617 3.627932 4.916839 27 H 6.238581 5.248164 5.897614 4.727474 6.329985 28 C 4.393630 3.416024 3.908649 3.158610 4.708281 29 H 4.908121 3.146245 3.540628 2.599368 4.523593 30 H 4.800360 4.204722 4.482029 4.036432 5.587241 11 12 13 14 15 11 H 0.000000 12 H 1.770350 0.000000 13 C 2.178322 2.172813 0.000000 14 H 2.466070 2.532052 1.104167 0.000000 15 H 2.528574 3.083554 1.107151 1.771625 0.000000 16 C 3.517323 2.796697 1.547290 2.181766 2.177978 17 H 3.989241 2.936581 2.188688 2.363693 3.041753 18 H 4.317593 3.857956 2.183990 2.682941 2.351192 19 C 6.041456 5.790254 4.434071 5.310518 4.087138 20 H 6.935313 6.532172 5.158123 5.928903 4.900595 21 H 5.442764 5.348805 3.686987 4.461815 3.231201 22 C 6.685447 6.725824 5.400307 6.331031 4.828149 23 H 7.512199 7.412863 6.283372 7.250257 5.807582 24 H 7.274403 7.453289 5.895189 6.721734 5.197081 25 C 5.926095 6.247104 5.106928 6.100678 4.435102 26 H 5.316162 5.878621 4.524336 5.435770 3.691942 27 H 6.770266 7.213125 6.123956 7.102597 5.391455 28 C 5.311887 5.429109 4.818399 5.904331 4.408455 29 H 4.933353 5.304177 4.894028 5.952651 4.449812 30 H 6.237039 6.191875 5.778697 6.877286 5.457544 16 17 18 19 20 16 C 0.000000 17 H 1.107312 0.000000 18 H 1.109870 1.767612 0.000000 19 C 3.580417 4.435895 2.993693 0.000000 20 H 4.088541 4.753617 3.363534 1.104678 0.000000 21 H 2.996243 3.895933 2.238413 1.110020 1.771406 22 C 4.858609 5.820708 4.331769 1.547773 2.190645 23 H 5.608195 6.507039 5.139858 2.176460 2.485679 24 H 5.424678 6.368490 4.726845 2.180392 2.526477 25 C 4.965049 6.034955 4.686880 2.572914 3.523969 26 H 4.645750 5.745312 4.339746 2.869168 3.870486 27 H 6.061707 7.136570 5.771533 3.520295 4.347192 28 C 4.671036 5.690558 4.729870 3.039121 4.039879 29 H 5.068615 6.096064 5.267977 4.011360 5.060797 30 H 5.471945 6.421793 5.541622 3.519629 4.352086 21 22 23 24 25 21 H 0.000000 22 C 2.189156 0.000000 23 H 3.093356 1.106730 0.000000 24 H 2.491724 1.104996 1.770838 0.000000 25 C 2.876520 1.540130 2.174897 2.174962 0.000000 26 H 2.730067 2.173262 3.083708 2.473099 1.107270 27 H 3.877334 2.175834 2.476076 2.512173 1.104828 28 C 3.460665 2.573014 2.874326 3.519376 1.546649 29 H 4.241238 3.521786 3.893034 4.343217 2.190986 30 H 4.193117 2.917042 2.782827 3.909195 2.192242 26 27 28 29 30 26 H 0.000000 27 H 1.772112 0.000000 28 C 2.173414 2.180757 0.000000 29 H 2.456145 2.558099 1.105227 0.000000 30 H 3.089132 2.473790 1.107905 1.772151 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093706 -0.815455 -1.018597 2 6 0 1.105946 -0.846867 -0.995269 3 6 0 0.695852 0.557311 -0.688413 4 6 0 -0.646823 0.578542 -0.711505 5 1 0 -1.350217 -1.089233 -2.025703 6 1 0 1.343730 -1.120291 -2.008599 7 6 0 1.732768 1.520146 -0.230001 8 1 0 2.097275 2.137835 -1.073612 9 1 0 1.302473 2.228067 0.505152 10 6 0 2.905248 0.736380 0.402740 11 1 0 3.440145 1.381863 1.121552 12 1 0 3.636960 0.471657 -0.384080 13 6 0 2.429768 -0.547909 1.107325 14 1 0 3.279162 -1.026823 1.625355 15 1 0 1.695342 -0.278711 1.890864 16 6 0 1.781864 -1.557172 0.129718 17 1 0 2.550084 -2.253514 -0.258980 18 1 0 1.053607 -2.188946 0.679550 19 6 0 -1.797255 -1.460831 0.127615 20 1 0 -2.197761 -2.455043 -0.139693 21 1 0 -1.093358 -1.626127 0.969844 22 6 0 -2.944559 -0.524995 0.578733 23 1 0 -3.711984 -0.485363 -0.217721 24 1 0 -3.440340 -0.953868 1.468275 25 6 0 -2.462261 0.902726 0.896541 26 1 0 -1.809546 0.877207 1.790610 27 1 0 -3.328247 1.536663 1.158910 28 6 0 -1.682867 1.549696 -0.272262 29 1 0 -1.240533 2.510891 0.047066 30 1 0 -2.370654 1.784308 -1.108539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6745923 0.6822138 0.5928913 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9561234193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000021 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.733837581731E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064816738 -0.000921971 0.000724428 2 6 -0.064809419 0.000962129 -0.000713841 3 6 -0.000020532 -0.000004665 0.000006783 4 6 0.000017566 0.000000695 -0.000005465 5 1 -0.000000747 -0.000012725 -0.000010361 6 1 0.000022304 -0.000006981 -0.000005236 7 6 0.000006455 0.000005810 -0.000009114 8 1 -0.000000255 0.000005830 -0.000008113 9 1 -0.000003896 0.000001590 0.000000626 10 6 0.000003524 0.000004192 0.000003368 11 1 0.000004978 0.000006043 0.000006888 12 1 0.000005038 -0.000002300 -0.000003479 13 6 -0.000000614 0.000004875 0.000003584 14 1 0.000010268 -0.000004897 0.000001206 15 1 -0.000001534 -0.000002473 0.000000797 16 6 0.000003601 -0.000020432 -0.000015791 17 1 -0.000010234 0.000001570 0.000004268 18 1 -0.000010686 -0.000001206 0.000005923 19 6 -0.000007129 -0.000020682 -0.000009556 20 1 0.000001441 -0.000005794 -0.000000402 21 1 0.000002149 -0.000003305 0.000002421 22 6 -0.000016849 -0.000003138 0.000009092 23 1 -0.000003893 -0.000001314 -0.000001670 24 1 -0.000004544 -0.000002078 0.000003043 25 6 -0.000010441 0.000008816 0.000009718 26 1 0.000002490 0.000000674 0.000004188 27 1 -0.000002282 0.000003449 0.000004384 28 6 0.000004369 0.000006915 -0.000002147 29 1 0.000001509 0.000001850 -0.000002932 30 1 0.000000623 -0.000000476 -0.000002613 ------------------------------------------------------------------- Cartesian Forces: Max 0.064816738 RMS 0.009663382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058722431 RMS 0.004572930 Search for a local minimum. Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 9 10 11 DE= -2.28D-07 DEPred=-1.86D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.03D-03 DXMaxT set to 6.16D-01 ITU= 0 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00190 0.00379 0.00459 0.00471 0.00927 Eigenvalues --- 0.01128 0.01401 0.01505 0.01987 0.02364 Eigenvalues --- 0.02723 0.02934 0.03270 0.03851 0.04026 Eigenvalues --- 0.04190 0.04311 0.04584 0.04783 0.04802 Eigenvalues --- 0.05122 0.05153 0.05673 0.05885 0.05969 Eigenvalues --- 0.06012 0.07230 0.07494 0.07871 0.08194 Eigenvalues --- 0.08265 0.08308 0.08335 0.08424 0.08571 Eigenvalues --- 0.08665 0.08773 0.09117 0.09263 0.10783 Eigenvalues --- 0.11631 0.12179 0.12236 0.12280 0.14006 Eigenvalues --- 0.16164 0.16691 0.18468 0.20054 0.21400 Eigenvalues --- 0.22823 0.24485 0.26560 0.26660 0.27115 Eigenvalues --- 0.27410 0.27845 0.27999 0.28696 0.29227 Eigenvalues --- 0.30169 0.31817 0.32369 0.32592 0.32815 Eigenvalues --- 0.32869 0.32886 0.32905 0.32927 0.32952 Eigenvalues --- 0.32968 0.33054 0.33077 0.33144 0.33173 Eigenvalues --- 0.33215 0.34691 0.35193 0.36590 0.38836 Eigenvalues --- 0.42494 0.59244 0.675541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.20369947D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.20870 -0.14022 -0.04218 -0.02545 -0.00085 Iteration 1 RMS(Cart)= 0.00068678 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.05872 0.00000 0.00000 0.00000 4.15740 R2 2.82654 -0.00224 -0.00001 0.00001 0.00000 2.82654 R3 2.03092 0.00001 0.00001 0.00003 0.00004 2.03095 R4 2.81898 -0.00010 -0.00002 0.00007 0.00004 2.81903 R5 2.82453 -0.00224 -0.00003 -0.00001 -0.00003 2.82449 R6 2.03366 0.00001 0.00001 0.00003 0.00004 2.03370 R7 2.82006 -0.00022 -0.00001 -0.00001 -0.00002 2.82004 R8 2.53798 -0.00609 0.00003 -0.00003 0.00000 2.53799 R9 2.81080 -0.00049 0.00001 0.00001 0.00002 2.81082 R10 2.80894 -0.00074 0.00002 0.00002 0.00004 2.80898 R11 2.09247 0.00001 0.00001 0.00003 0.00004 2.09251 R12 2.09304 0.00000 -0.00003 0.00002 -0.00001 2.09303 R13 2.92105 0.00019 -0.00004 0.00007 0.00003 2.92108 R14 2.08680 0.00001 0.00000 0.00004 0.00004 2.08684 R15 2.09117 0.00001 0.00000 0.00002 0.00002 2.09120 R16 2.91037 0.00058 -0.00003 0.00007 0.00004 2.91042 R17 2.08657 0.00001 -0.00001 0.00004 0.00003 2.08660 R18 2.09221 0.00000 0.00001 0.00000 0.00001 2.09222 R19 2.92396 0.00046 0.00001 0.00007 0.00008 2.92403 R20 2.09252 -0.00001 -0.00002 -0.00002 -0.00004 2.09247 R21 2.09735 0.00001 0.00002 0.00003 0.00005 2.09740 R22 2.08754 0.00000 -0.00002 0.00002 0.00000 2.08754 R23 2.09763 0.00000 0.00003 -0.00001 0.00002 2.09766 R24 2.92487 0.00076 0.00000 0.00009 0.00008 2.92495 R25 2.09142 0.00000 0.00000 0.00001 0.00001 2.09143 R26 2.08814 0.00001 -0.00001 0.00001 0.00000 2.08814 R27 2.91042 0.00050 -0.00002 0.00008 0.00006 2.91048 R28 2.09244 0.00000 0.00000 0.00002 0.00002 2.09246 R29 2.08782 0.00000 -0.00001 0.00002 0.00000 2.08782 R30 2.92274 0.00012 -0.00003 0.00008 0.00006 2.92280 R31 2.08858 0.00000 -0.00004 0.00001 -0.00003 2.08855 R32 2.09364 0.00000 0.00001 -0.00001 0.00000 2.09364 A1 2.09569 0.00027 -0.00008 -0.00001 -0.00009 2.09560 A2 1.96748 -0.00086 0.00002 0.00014 0.00016 1.96764 A3 2.09123 0.00023 0.00009 -0.00016 -0.00007 2.09116 A4 2.08590 0.00037 -0.00008 0.00006 -0.00003 2.08587 A5 2.00057 -0.00104 -0.00002 -0.00003 -0.00005 2.00052 A6 2.08154 0.00034 0.00008 -0.00011 -0.00003 2.08151 A7 1.86045 -0.00965 0.00000 0.00001 0.00002 1.86047 A8 2.07160 0.00326 -0.00012 -0.00007 -0.00020 2.07141 A9 2.33506 0.00643 0.00015 0.00007 0.00021 2.33527 A10 1.86240 -0.00932 -0.00001 -0.00002 -0.00002 1.86238 A11 2.05029 0.00279 -0.00013 -0.00001 -0.00015 2.05015 A12 2.34908 0.00659 0.00017 0.00004 0.00020 2.34929 A13 1.93455 0.00030 -0.00004 -0.00005 -0.00009 1.93446 A14 1.92567 0.00068 0.00003 -0.00001 0.00001 1.92568 A15 1.90363 -0.00160 0.00003 0.00001 0.00004 1.90366 A16 1.85150 -0.00022 -0.00003 0.00000 -0.00003 1.85147 A17 1.92306 0.00063 -0.00001 0.00001 0.00000 1.92306 A18 1.92523 0.00028 0.00001 0.00004 0.00006 1.92529 A19 1.91504 0.00023 0.00000 -0.00001 -0.00001 1.91503 A20 1.90900 0.00009 -0.00001 -0.00001 -0.00001 1.90899 A21 1.95618 -0.00052 0.00004 0.00005 0.00010 1.95628 A22 1.85706 -0.00008 -0.00002 -0.00001 -0.00003 1.85703 A23 1.91685 -0.00003 -0.00003 -0.00002 -0.00004 1.91680 A24 1.90704 0.00034 0.00001 -0.00002 -0.00001 1.90703 A25 1.91647 -0.00015 -0.00003 -0.00002 -0.00005 1.91642 A26 1.90266 -0.00047 0.00000 -0.00002 -0.00002 1.90264 A27 1.96509 0.00103 0.00005 0.00011 0.00016 1.96525 A28 1.85847 0.00016 -0.00001 0.00001 -0.00001 1.85846 A29 1.91307 -0.00026 -0.00001 -0.00003 -0.00004 1.91303 A30 1.90496 -0.00036 0.00000 -0.00006 -0.00006 1.90489 A31 1.93423 -0.00030 -0.00002 -0.00001 -0.00003 1.93420 A32 1.92722 -0.00009 0.00007 0.00004 0.00011 1.92734 A33 1.92538 0.00027 0.00001 -0.00005 -0.00004 1.92534 A34 1.91928 0.00034 0.00003 0.00006 0.00009 1.91937 A35 1.91033 -0.00017 -0.00004 -0.00005 -0.00009 1.91025 A36 1.84540 -0.00004 -0.00005 0.00001 -0.00004 1.84535 A37 1.95458 -0.00014 0.00003 0.00001 0.00004 1.95462 A38 1.92661 0.00009 0.00003 -0.00005 -0.00003 1.92658 A39 1.88806 0.00006 -0.00002 0.00008 0.00005 1.88811 A40 1.85405 0.00001 -0.00002 -0.00004 -0.00006 1.85399 A41 1.92405 0.00026 0.00000 0.00004 0.00004 1.92409 A42 1.91659 -0.00030 -0.00001 -0.00004 -0.00005 1.91654 A43 1.90276 0.00029 0.00001 -0.00001 -0.00001 1.90276 A44 1.90980 -0.00007 0.00002 0.00001 0.00003 1.90983 A45 1.96982 -0.00036 -0.00003 0.00000 -0.00003 1.96979 A46 1.85679 -0.00006 -0.00002 -0.00002 -0.00004 1.85675 A47 1.90970 0.00020 0.00001 0.00001 0.00002 1.90972 A48 1.91153 0.00002 0.00001 0.00002 0.00003 1.91156 A49 1.90694 -0.00058 0.00001 0.00000 0.00001 1.90695 A50 1.91288 0.00037 0.00001 0.00002 0.00003 1.91292 A51 1.97104 0.00036 -0.00003 0.00000 -0.00003 1.97101 A52 1.85826 0.00005 -0.00003 -0.00002 -0.00005 1.85821 A53 1.89946 0.00010 0.00002 -0.00002 0.00000 1.89946 A54 1.91180 -0.00031 0.00001 0.00002 0.00004 1.91183 A55 1.87680 -0.00138 -0.00002 0.00006 0.00004 1.87684 A56 1.95479 0.00093 0.00002 0.00000 0.00002 1.95481 A57 1.92623 -0.00009 -0.00002 -0.00007 -0.00008 1.92615 A58 1.92531 0.00017 0.00001 0.00004 0.00005 1.92536 A59 1.92428 0.00062 0.00001 -0.00002 -0.00002 1.92426 A60 1.85707 -0.00019 0.00001 -0.00002 -0.00001 1.85706 D1 -1.69981 0.00049 0.00012 0.00017 0.00028 -1.69952 D2 1.63049 -0.00052 -0.00006 0.00015 0.00009 1.63058 D3 1.96633 0.00110 0.00004 0.00026 0.00029 1.96662 D4 -0.98656 0.00009 -0.00014 0.00024 0.00010 -0.98646 D5 3.05595 -0.00047 0.00008 -0.00013 -0.00006 3.05590 D6 -1.16531 -0.00049 0.00009 -0.00021 -0.00013 -1.16544 D7 0.93211 -0.00076 0.00007 -0.00024 -0.00017 0.93194 D8 0.43742 0.00013 0.00006 -0.00010 -0.00004 0.43738 D9 2.49934 0.00011 0.00006 -0.00018 -0.00011 2.49923 D10 -1.68643 -0.00016 0.00005 -0.00020 -0.00015 -1.68658 D11 1.65245 -0.00034 0.00013 0.00051 0.00064 1.65308 D12 -1.65487 0.00043 0.00029 0.00055 0.00084 -1.65404 D13 -1.98960 -0.00092 0.00012 0.00030 0.00043 -1.98918 D14 0.98626 -0.00015 0.00028 0.00035 0.00062 0.98688 D15 -0.42031 0.00067 -0.00044 -0.00088 -0.00132 -0.42163 D16 -2.55141 0.00051 -0.00051 -0.00098 -0.00149 -2.55290 D17 1.69825 0.00045 -0.00050 -0.00098 -0.00148 1.69677 D18 2.22217 0.00010 -0.00050 -0.00103 -0.00153 2.22064 D19 0.09107 -0.00007 -0.00057 -0.00113 -0.00170 0.08937 D20 -1.94246 -0.00013 -0.00056 -0.00113 -0.00169 -1.94415 D21 0.01039 -0.00003 -0.00015 -0.00014 -0.00029 0.01010 D22 2.91609 0.00003 0.00001 -0.00012 -0.00011 2.91598 D23 -2.92937 -0.00008 -0.00030 -0.00017 -0.00047 -2.92984 D24 -0.02368 -0.00002 -0.00013 -0.00015 -0.00029 -0.02397 D25 1.70109 0.00018 -0.00006 0.00024 0.00017 1.70126 D26 -2.53647 0.00052 -0.00010 0.00020 0.00009 -2.53637 D27 -0.41915 0.00026 -0.00005 0.00025 0.00020 -0.41896 D28 -1.66130 -0.00081 0.00012 0.00028 0.00040 -1.66091 D29 0.38433 -0.00048 0.00007 0.00024 0.00032 0.38465 D30 2.50164 -0.00073 0.00013 0.00029 0.00042 2.50206 D31 0.90250 -0.00027 0.00017 -0.00008 0.00009 0.90259 D32 3.02048 -0.00041 0.00018 0.00001 0.00019 3.02068 D33 -1.19711 -0.00012 0.00019 -0.00005 0.00013 -1.19698 D34 -1.98403 0.00077 -0.00002 -0.00010 -0.00012 -1.98415 D35 0.13395 0.00063 -0.00001 -0.00001 -0.00002 0.13393 D36 2.19954 0.00093 0.00000 -0.00007 -0.00008 2.19946 D37 -2.70549 -0.00013 0.00003 -0.00022 -0.00019 -2.70568 D38 1.54676 -0.00021 0.00006 -0.00020 -0.00014 1.54661 D39 -0.57103 -0.00036 0.00003 -0.00021 -0.00019 -0.57122 D40 1.45049 0.00014 0.00006 -0.00017 -0.00011 1.45038 D41 -0.58045 0.00005 0.00009 -0.00015 -0.00006 -0.58052 D42 -2.69824 -0.00009 0.00006 -0.00016 -0.00011 -2.69835 D43 -0.58791 -0.00014 0.00009 -0.00020 -0.00011 -0.58802 D44 -2.61885 -0.00022 0.00012 -0.00018 -0.00006 -2.61892 D45 1.54654 -0.00037 0.00009 -0.00019 -0.00011 1.54644 D46 -3.04886 0.00012 -0.00018 -0.00033 -0.00051 -3.04937 D47 -1.01905 -0.00004 -0.00022 -0.00034 -0.00055 -1.01960 D48 1.09757 -0.00015 -0.00019 -0.00035 -0.00054 1.09704 D49 -0.91544 0.00004 -0.00017 -0.00031 -0.00049 -0.91592 D50 1.11438 -0.00012 -0.00021 -0.00033 -0.00053 1.11385 D51 -3.05219 -0.00023 -0.00018 -0.00034 -0.00052 -3.05270 D52 1.11541 0.00012 -0.00021 -0.00034 -0.00055 1.11486 D53 -3.13796 -0.00004 -0.00024 -0.00036 -0.00060 -3.13856 D54 -1.02134 -0.00015 -0.00021 -0.00037 -0.00058 -1.02192 D55 -0.54369 0.00034 0.00037 0.00087 0.00125 -0.54244 D56 1.59205 0.00026 0.00047 0.00096 0.00143 1.59348 D57 -2.67108 0.00031 0.00040 0.00097 0.00138 -2.66970 D58 -2.68235 0.00001 0.00038 0.00084 0.00123 -2.68112 D59 -0.54661 -0.00007 0.00048 0.00093 0.00141 -0.54521 D60 1.47344 -0.00002 0.00041 0.00094 0.00136 1.47480 D61 1.57163 0.00017 0.00040 0.00088 0.00129 1.57291 D62 -2.57582 0.00009 0.00050 0.00097 0.00147 -2.57435 D63 -0.55577 0.00014 0.00044 0.00098 0.00142 -0.55435 D64 1.17888 0.00000 0.00000 0.00022 0.00021 1.17909 D65 -3.08018 0.00005 -0.00001 0.00019 0.00018 -3.08000 D66 -0.94696 -0.00023 0.00000 0.00021 0.00021 -0.94675 D67 -0.96367 -0.00004 -0.00002 0.00013 0.00010 -0.96357 D68 1.06046 0.00001 -0.00003 0.00009 0.00006 1.06052 D69 -3.08951 -0.00027 -0.00002 0.00012 0.00010 -3.08941 D70 -3.00063 -0.00003 0.00001 0.00018 0.00019 -3.00044 D71 -0.97650 0.00003 0.00000 0.00015 0.00015 -0.97635 D72 1.15672 -0.00025 0.00001 0.00017 0.00018 1.15690 D73 -1.16460 0.00035 0.00006 -0.00003 0.00003 -1.16457 D74 3.08860 0.00041 0.00008 -0.00001 0.00006 3.08867 D75 0.95198 0.00030 0.00007 -0.00006 0.00001 0.95199 D76 2.99666 0.00008 0.00007 -0.00003 0.00004 2.99670 D77 0.96668 0.00014 0.00008 -0.00001 0.00008 0.96675 D78 -1.16995 0.00002 0.00008 -0.00005 0.00002 -1.16992 D79 0.96765 0.00002 0.00008 -0.00002 0.00006 0.96771 D80 -1.06234 0.00008 0.00009 0.00000 0.00010 -1.06224 D81 3.08422 -0.00003 0.00009 -0.00004 0.00005 3.08427 D82 -0.87078 0.00101 -0.00018 -0.00005 -0.00023 -0.87101 D83 -3.00712 0.00065 -0.00019 -0.00011 -0.00031 -3.00742 D84 1.23006 0.00041 -0.00021 -0.00011 -0.00031 1.22975 D85 1.25002 0.00057 -0.00017 -0.00007 -0.00024 1.24978 D86 -0.88631 0.00021 -0.00018 -0.00013 -0.00032 -0.88663 D87 -2.93232 -0.00003 -0.00020 -0.00012 -0.00032 -2.93264 D88 -3.00802 0.00052 -0.00019 -0.00009 -0.00028 -3.00830 D89 1.13883 0.00016 -0.00020 -0.00016 -0.00036 1.13848 D90 -0.90717 -0.00008 -0.00022 -0.00015 -0.00037 -0.90754 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003106 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-5.990438D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094444 -0.883511 -1.037490 2 6 0 1.105185 -0.915631 -1.012994 3 6 0 0.695314 0.487663 -0.701909 4 6 0 -0.647348 0.509320 -0.725456 5 1 0 -1.350353 -1.153766 -2.045720 6 1 0 1.343873 -1.185772 -2.027012 7 6 0 1.732538 1.448673 -0.240338 8 1 0 2.097235 2.068929 -1.082008 9 1 0 1.302443 2.154412 0.497015 10 6 0 2.904784 0.662518 0.389903 11 1 0 3.439971 1.305601 1.110679 12 1 0 3.636368 0.400002 -0.397792 13 6 0 2.429014 -0.623819 1.090596 14 1 0 3.278487 -1.104811 1.606602 15 1 0 1.695185 -0.356754 1.875431 16 6 0 1.779965 -1.629747 0.110248 17 1 0 2.547236 -2.326225 -0.280011 18 1 0 1.050696 -2.261873 0.658390 19 6 0 -1.798998 -1.532702 0.105977 20 1 0 -2.199618 -2.525861 -0.165047 21 1 0 -1.095697 -1.701205 0.948084 22 6 0 -2.946302 -0.598072 0.559737 23 1 0 -3.713314 -0.555501 -0.236970 24 1 0 -3.442695 -1.029848 1.447532 25 6 0 -2.463714 0.828432 0.882680 26 1 0 -1.811422 0.799652 1.776972 27 1 0 -3.329606 1.461746 1.146858 28 6 0 -1.683543 1.479146 -0.283563 29 1 0 -1.241305 2.439255 0.039102 30 1 0 -2.370816 1.716523 -1.119483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.279466 1.494658 0.000000 4 C 1.495740 2.276958 1.343044 0.000000 5 H 1.074734 2.674490 2.947010 2.236776 0.000000 6 H 2.648755 1.076188 2.230900 2.921018 2.694481 7 C 3.750515 2.565250 1.487421 2.604148 4.419990 8 H 4.348068 3.145875 2.147151 3.176830 4.816675 9 H 4.162781 3.426982 2.141046 2.828860 4.944377 10 C 4.519013 2.774389 2.470705 3.726277 5.228512 11 H 5.474282 3.859416 3.389342 4.551004 6.241678 12 H 4.943399 2.918261 2.958034 4.297620 5.476974 13 C 4.124433 2.502552 2.730235 3.747807 4.939730 14 H 5.114951 3.409005 3.812870 4.843150 5.896440 15 H 4.067507 3.000574 2.890582 3.605851 5.028514 16 C 3.183771 1.492300 2.513859 3.341535 3.830619 17 H 3.989616 2.146287 3.394934 4.294661 4.436619 18 H 3.062273 2.146825 3.088147 3.532406 3.782214 19 C 1.491765 3.172878 3.310007 2.487455 2.230398 20 H 2.163303 3.772742 4.213096 3.454840 2.478069 21 H 2.147354 3.050711 3.274346 2.808590 3.054079 22 C 2.462110 4.357623 4.003990 2.857136 3.105520 23 H 2.758062 4.893858 4.554159 3.282165 3.035306 24 H 3.422139 5.172084 4.903678 3.860684 4.073826 25 C 2.914224 4.401406 3.550564 2.446859 3.707318 26 H 3.356828 4.385511 3.539197 2.775159 4.317569 27 H 3.907372 5.475789 4.535059 3.406932 4.577215 28 C 2.549037 3.747537 2.610941 1.486449 3.185661 29 H 3.495910 4.227078 2.847508 2.159162 4.155499 30 H 2.897589 4.361440 3.329507 2.140779 3.183994 6 7 8 9 10 6 H 0.000000 7 C 3.206801 0.000000 8 H 3.471839 1.107308 0.000000 9 H 4.186796 1.107583 1.769836 0.000000 10 C 3.419664 1.545770 2.190126 2.191967 0.000000 11 H 4.521690 2.181982 2.682068 2.380355 1.104310 12 H 3.228711 2.179236 2.371160 3.053824 1.106613 13 C 3.348553 2.559627 3.475799 3.056153 1.540127 14 H 4.117334 3.510189 4.323958 3.969693 2.177949 15 H 4.004967 2.781626 3.846041 2.891406 2.169986 16 C 2.226021 3.098682 3.899017 3.833728 2.568638 17 H 2.408471 3.862015 4.490332 4.714805 3.083700 18 H 2.907805 3.878243 4.783312 4.426397 3.473008 19 C 3.814137 4.634682 5.437250 4.833907 5.198574 20 H 4.221266 5.591462 6.357347 5.882832 6.043894 21 H 3.881800 4.396930 5.341348 4.562929 4.680022 22 C 5.044033 5.169220 5.936791 5.062799 5.987749 23 H 5.401540 5.802933 6.431501 5.748059 6.758385 24 H 5.916756 5.981222 6.833141 5.793041 6.653809 25 C 5.198177 4.387984 5.118700 4.011346 5.393619 26 H 5.326171 4.129216 5.006240 3.629025 4.917862 27 H 6.238927 5.248790 5.898061 4.728420 6.330827 28 C 4.393933 3.416490 3.908918 3.159334 4.708841 29 H 4.908441 3.146916 3.541169 2.600283 4.524369 30 H 4.800608 4.205015 4.482083 4.037034 5.587587 11 12 13 14 15 11 H 0.000000 12 H 1.770358 0.000000 13 C 2.178325 2.172834 0.000000 14 H 2.466192 2.531825 1.104182 0.000000 15 H 2.528349 3.083572 1.107157 1.771638 0.000000 16 C 3.517492 2.797180 1.547332 2.181789 2.177974 17 H 3.990132 2.938093 2.188772 2.363448 3.041503 18 H 4.317415 3.858341 2.183983 2.683459 2.350752 19 C 6.042532 5.790711 4.435271 5.311856 4.089393 20 H 6.936321 6.532502 5.159326 5.930241 4.902863 21 H 5.444227 5.349663 3.688449 4.463498 3.233658 22 C 6.686703 6.726407 5.401527 6.332512 4.830392 23 H 7.513278 7.413277 6.284529 7.251605 5.809785 24 H 7.275911 7.454047 5.896544 6.723482 5.199420 25 C 5.927324 6.247732 5.107940 6.101996 4.436965 26 H 5.317618 5.879433 4.525338 5.437203 3.693679 27 H 6.771475 7.213740 6.124905 7.103905 5.393171 28 C 5.312666 5.429461 4.819118 5.905192 4.409941 29 H 4.934348 5.304821 4.894824 5.953652 4.451151 30 H 6.237606 6.191956 5.779275 6.877942 5.458970 16 17 18 19 20 16 C 0.000000 17 H 1.107289 0.000000 18 H 1.109899 1.767589 0.000000 19 C 3.580281 4.434909 2.992926 0.000000 20 H 4.088507 4.752442 3.363373 1.104679 0.000000 21 H 2.996082 3.894846 2.237247 1.110032 1.771372 22 C 4.858394 5.819850 4.330584 1.547817 2.190712 23 H 5.608090 6.506290 5.138985 2.176497 2.485712 24 H 5.424425 6.367439 4.725589 2.180452 2.526599 25 C 4.964685 6.034346 4.685228 2.572949 3.524025 26 H 4.645213 5.744579 4.337728 2.869190 3.870551 27 H 6.061320 7.135962 5.769834 3.520357 4.347295 28 C 4.670779 5.690373 4.728483 3.039128 4.039859 29 H 5.068521 6.096284 5.266629 4.011475 5.060871 30 H 5.471630 6.421507 5.540325 3.519402 4.351790 21 22 23 24 25 21 H 0.000000 22 C 2.189168 0.000000 23 H 3.093366 1.106735 0.000000 24 H 2.491700 1.104996 1.770815 0.000000 25 C 2.876597 1.540161 2.174945 2.175009 0.000000 26 H 2.730129 2.173303 3.083763 2.473187 1.107281 27 H 3.877386 2.175886 2.476186 2.512217 1.104829 28 C 3.460802 2.573043 2.874358 3.519426 1.546680 29 H 4.241563 3.521850 3.893021 4.343325 2.191041 30 H 4.193045 2.916901 2.782665 3.909098 2.192258 26 27 28 29 30 26 H 0.000000 27 H 1.772088 0.000000 28 C 2.173446 2.180810 0.000000 29 H 2.456323 2.558056 1.105213 0.000000 30 H 3.089179 2.473963 1.107906 1.772133 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093764 -0.814999 -1.018731 2 6 0 1.105880 -0.846696 -0.995074 3 6 0 0.695918 0.557476 -0.688098 4 6 0 -0.646759 0.578848 -0.711139 5 1 0 -1.350059 -1.088370 -2.026022 6 1 0 1.344180 -1.119892 -2.008365 7 6 0 1.733184 1.520055 -0.229903 8 1 0 2.097423 2.137797 -1.073618 9 1 0 1.303290 2.227972 0.505476 10 6 0 2.905824 0.736012 0.402234 11 1 0 3.441214 1.381376 1.120817 12 1 0 3.637114 0.471209 -0.384967 13 6 0 2.430558 -0.548257 1.107051 14 1 0 3.280326 -1.027537 1.624161 15 1 0 1.697020 -0.278914 1.891381 16 6 0 1.781252 -1.557274 0.130054 17 1 0 2.548469 -2.254818 -0.258404 18 1 0 1.052317 -2.187840 0.680432 19 6 0 -1.797728 -1.460810 0.127012 20 1 0 -2.198305 -2.454854 -0.140810 21 1 0 -1.094042 -1.626632 0.969329 22 6 0 -2.944988 -0.524981 0.578406 23 1 0 -3.712346 -0.484964 -0.218101 24 1 0 -3.440934 -0.954125 1.467726 25 6 0 -2.462491 0.902577 0.896789 26 1 0 -1.809814 0.876630 1.790887 27 1 0 -3.328372 1.536557 1.159402 28 6 0 -1.682919 1.549854 -0.271766 29 1 0 -1.240698 2.511013 0.047780 30 1 0 -2.370586 1.784570 -1.108114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6748035 0.6820850 0.5927776 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9459143825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 -0.000013 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.733836864823E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064803746 -0.000941575 0.000739875 2 6 -0.064807394 0.000942678 -0.000742599 3 6 -0.000018289 0.000013847 0.000019284 4 6 0.000006527 -0.000004753 0.000004531 5 1 0.000003811 -0.000013547 -0.000004792 6 1 0.000011524 -0.000007786 0.000001754 7 6 -0.000002754 0.000005757 -0.000012930 8 1 0.000001728 0.000001749 0.000000410 9 1 -0.000002427 -0.000001237 0.000005074 10 6 -0.000001853 -0.000001071 0.000003262 11 1 -0.000001410 0.000000790 0.000000632 12 1 -0.000001970 -0.000002615 -0.000000135 13 6 -0.000004575 0.000007620 -0.000003351 14 1 0.000004120 -0.000000753 -0.000002802 15 1 0.000001998 -0.000000636 -0.000003948 16 6 0.000001809 -0.000012701 0.000003156 17 1 -0.000004604 0.000005982 0.000001083 18 1 -0.000005782 0.000002623 0.000001334 19 6 -0.000007814 0.000008522 -0.000001427 20 1 -0.000001210 0.000001719 -0.000004849 21 1 0.000002769 -0.000000934 -0.000000933 22 6 0.000005784 -0.000000054 -0.000004066 23 1 0.000002322 0.000001204 0.000000238 24 1 0.000001933 -0.000000578 0.000001816 25 6 0.000001220 -0.000001812 -0.000002837 26 1 0.000000247 -0.000001470 -0.000002742 27 1 -0.000001084 0.000000435 -0.000002431 28 6 0.000011191 -0.000005577 0.000004763 29 1 0.000003004 0.000002419 0.000003718 30 1 -0.000002568 0.000001754 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.064807394 RMS 0.009662298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058727073 RMS 0.004573287 Search for a local minimum. Step number 12 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 9 10 11 12 DE= -7.17D-08 DEPred=-5.99D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.17D-03 DXMaxT set to 6.16D-01 ITU= 0 0 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00128 0.00394 0.00458 0.00469 0.00927 Eigenvalues --- 0.01089 0.01451 0.01507 0.01991 0.02380 Eigenvalues --- 0.02699 0.02937 0.03238 0.03848 0.04020 Eigenvalues --- 0.04192 0.04373 0.04604 0.04783 0.04817 Eigenvalues --- 0.05128 0.05155 0.05672 0.05893 0.05969 Eigenvalues --- 0.06026 0.07266 0.07521 0.07917 0.08197 Eigenvalues --- 0.08265 0.08306 0.08335 0.08393 0.08590 Eigenvalues --- 0.08665 0.08841 0.09165 0.09257 0.10772 Eigenvalues --- 0.11607 0.11963 0.12219 0.12245 0.13961 Eigenvalues --- 0.16284 0.16697 0.18583 0.20120 0.22045 Eigenvalues --- 0.22967 0.24574 0.26629 0.26673 0.27102 Eigenvalues --- 0.27408 0.27844 0.28027 0.28727 0.29235 Eigenvalues --- 0.31195 0.31791 0.32416 0.32591 0.32819 Eigenvalues --- 0.32879 0.32892 0.32921 0.32949 0.32954 Eigenvalues --- 0.33028 0.33052 0.33111 0.33155 0.33209 Eigenvalues --- 0.33291 0.34709 0.35324 0.36602 0.39313 Eigenvalues --- 0.42683 0.59369 0.693631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.20379552D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.32698 -0.29327 -0.05207 0.01417 0.00419 Iteration 1 RMS(Cart)= 0.00054251 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.05873 0.00000 0.00000 0.00000 4.15740 R2 2.82654 -0.00224 0.00000 -0.00002 -0.00001 2.82653 R3 2.03095 0.00001 0.00001 0.00003 0.00004 2.03099 R4 2.81903 -0.00013 -0.00001 -0.00003 -0.00003 2.81900 R5 2.82449 -0.00223 -0.00001 0.00000 0.00000 2.82449 R6 2.03370 0.00000 0.00001 0.00002 0.00003 2.03373 R7 2.82004 -0.00023 -0.00002 0.00002 0.00000 2.82004 R8 2.53799 -0.00611 0.00000 -0.00002 -0.00001 2.53797 R9 2.81082 -0.00050 0.00001 -0.00002 -0.00001 2.81081 R10 2.80898 -0.00076 0.00001 -0.00003 -0.00002 2.80896 R11 2.09251 0.00000 0.00001 0.00000 0.00001 2.09252 R12 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 R13 2.92108 0.00018 0.00000 -0.00003 -0.00003 2.92105 R14 2.08684 0.00000 0.00001 0.00000 0.00001 2.08685 R15 2.09120 0.00000 0.00001 -0.00001 0.00000 2.09120 R16 2.91042 0.00056 0.00001 -0.00003 -0.00002 2.91040 R17 2.08660 0.00000 0.00001 0.00000 0.00001 2.08662 R18 2.09222 0.00000 0.00000 -0.00001 -0.00001 2.09221 R19 2.92403 0.00044 0.00003 0.00000 0.00003 2.92406 R20 2.09247 -0.00001 -0.00001 -0.00003 -0.00004 2.09243 R21 2.09740 0.00000 0.00002 0.00002 0.00003 2.09744 R22 2.08754 0.00000 0.00000 -0.00001 0.00000 2.08754 R23 2.09766 0.00000 0.00000 0.00001 0.00001 2.09767 R24 2.92495 0.00073 0.00002 -0.00005 -0.00003 2.92492 R25 2.09143 0.00000 0.00000 -0.00001 -0.00001 2.09142 R26 2.08814 0.00000 0.00000 0.00000 0.00000 2.08814 R27 2.91048 0.00048 0.00002 -0.00004 -0.00003 2.91045 R28 2.09246 0.00000 0.00001 -0.00001 0.00000 2.09246 R29 2.08782 0.00000 0.00000 -0.00001 -0.00001 2.08782 R30 2.92280 0.00008 0.00001 -0.00005 -0.00004 2.92277 R31 2.08855 0.00000 -0.00001 0.00000 -0.00001 2.08854 R32 2.09364 0.00000 0.00000 0.00001 0.00001 2.09364 A1 2.09560 0.00027 -0.00003 0.00008 0.00005 2.09565 A2 1.96764 -0.00087 0.00006 0.00005 0.00011 1.96775 A3 2.09116 0.00024 -0.00004 -0.00005 -0.00009 2.09107 A4 2.08587 0.00037 -0.00001 0.00011 0.00010 2.08597 A5 2.00052 -0.00105 -0.00002 -0.00008 -0.00010 2.00042 A6 2.08151 0.00035 -0.00002 -0.00003 -0.00005 2.08146 A7 1.86047 -0.00965 0.00001 0.00000 0.00001 1.86048 A8 2.07141 0.00327 -0.00006 -0.00002 -0.00008 2.07133 A9 2.33527 0.00641 0.00007 0.00002 0.00008 2.33535 A10 1.86238 -0.00931 -0.00001 -0.00001 -0.00001 1.86237 A11 2.05015 0.00280 -0.00004 0.00005 0.00001 2.05015 A12 2.34929 0.00657 0.00007 -0.00004 0.00001 2.34930 A13 1.93446 0.00030 -0.00003 0.00004 0.00001 1.93447 A14 1.92568 0.00069 0.00001 0.00000 0.00000 1.92568 A15 1.90366 -0.00160 0.00001 -0.00005 -0.00004 1.90363 A16 1.85147 -0.00022 -0.00001 0.00003 0.00002 1.85149 A17 1.92306 0.00062 0.00000 0.00001 0.00000 1.92307 A18 1.92529 0.00028 0.00002 -0.00001 0.00001 1.92530 A19 1.91503 0.00023 0.00000 -0.00001 -0.00002 1.91501 A20 1.90899 0.00009 -0.00001 0.00000 -0.00001 1.90898 A21 1.95628 -0.00052 0.00003 0.00002 0.00005 1.95632 A22 1.85703 -0.00008 -0.00001 0.00003 0.00002 1.85705 A23 1.91680 -0.00003 -0.00001 -0.00002 -0.00003 1.91677 A24 1.90703 0.00034 0.00000 -0.00001 -0.00001 1.90702 A25 1.91642 -0.00015 -0.00002 -0.00004 -0.00006 1.91636 A26 1.90264 -0.00047 -0.00001 -0.00002 -0.00002 1.90262 A27 1.96525 0.00103 0.00005 0.00007 0.00012 1.96537 A28 1.85846 0.00016 0.00000 0.00003 0.00003 1.85849 A29 1.91303 -0.00026 -0.00001 -0.00003 -0.00004 1.91299 A30 1.90489 -0.00036 -0.00002 -0.00001 -0.00003 1.90487 A31 1.93420 -0.00030 -0.00001 -0.00004 -0.00005 1.93416 A32 1.92734 -0.00009 0.00004 0.00002 0.00006 1.92740 A33 1.92534 0.00027 -0.00003 0.00000 -0.00003 1.92532 A34 1.91937 0.00034 0.00004 0.00001 0.00004 1.91941 A35 1.91025 -0.00017 -0.00003 -0.00002 -0.00005 1.91019 A36 1.84535 -0.00004 -0.00001 0.00004 0.00003 1.84538 A37 1.95462 -0.00014 0.00001 -0.00004 -0.00003 1.95460 A38 1.92658 0.00009 -0.00002 0.00002 0.00000 1.92658 A39 1.88811 0.00007 0.00003 0.00000 0.00003 1.88814 A40 1.85399 0.00001 -0.00002 0.00002 0.00000 1.85399 A41 1.92409 0.00026 0.00002 -0.00003 -0.00001 1.92408 A42 1.91654 -0.00030 -0.00002 0.00003 0.00001 1.91655 A43 1.90276 0.00030 0.00000 0.00000 0.00000 1.90275 A44 1.90983 -0.00008 0.00001 -0.00002 -0.00001 1.90982 A45 1.96979 -0.00036 -0.00001 0.00001 0.00000 1.96979 A46 1.85675 -0.00005 -0.00001 0.00002 0.00001 1.85676 A47 1.90972 0.00020 0.00001 -0.00001 0.00000 1.90972 A48 1.91156 0.00001 0.00001 -0.00001 0.00000 1.91156 A49 1.90695 -0.00059 0.00001 -0.00001 0.00000 1.90695 A50 1.91292 0.00037 0.00001 -0.00001 0.00001 1.91292 A51 1.97101 0.00036 -0.00001 0.00001 -0.00001 1.97100 A52 1.85821 0.00006 -0.00001 0.00003 0.00001 1.85822 A53 1.89946 0.00010 0.00000 0.00000 0.00000 1.89945 A54 1.91183 -0.00032 0.00001 -0.00002 0.00000 1.91183 A55 1.87684 -0.00139 0.00002 -0.00001 0.00001 1.87685 A56 1.95481 0.00093 0.00001 -0.00002 -0.00001 1.95480 A57 1.92615 -0.00009 -0.00003 0.00003 0.00000 1.92615 A58 1.92536 0.00017 0.00002 -0.00003 -0.00001 1.92535 A59 1.92426 0.00062 -0.00001 0.00000 -0.00001 1.92426 A60 1.85706 -0.00019 0.00000 0.00002 0.00001 1.85707 D1 -1.69952 0.00048 0.00009 0.00030 0.00038 -1.69914 D2 1.63058 -0.00052 0.00001 0.00030 0.00031 1.63089 D3 1.96662 0.00110 0.00013 0.00016 0.00029 1.96691 D4 -0.98646 0.00009 0.00005 0.00016 0.00021 -0.98625 D5 3.05590 -0.00048 -0.00002 -0.00019 -0.00021 3.05569 D6 -1.16544 -0.00049 -0.00005 -0.00018 -0.00023 -1.16566 D7 0.93194 -0.00076 -0.00007 -0.00013 -0.00020 0.93174 D8 0.43738 0.00012 0.00002 -0.00037 -0.00035 0.43703 D9 2.49923 0.00011 -0.00001 -0.00036 -0.00037 2.49886 D10 -1.68658 -0.00016 -0.00003 -0.00031 -0.00034 -1.68692 D11 1.65308 -0.00034 0.00022 0.00027 0.00050 1.65358 D12 -1.65404 0.00043 0.00032 0.00026 0.00058 -1.65346 D13 -1.98918 -0.00093 0.00010 0.00027 0.00038 -1.98880 D14 0.98688 -0.00016 0.00020 0.00026 0.00046 0.98735 D15 -0.42163 0.00068 -0.00042 -0.00062 -0.00104 -0.42267 D16 -2.55290 0.00051 -0.00049 -0.00061 -0.00110 -2.55400 D17 1.69677 0.00045 -0.00049 -0.00067 -0.00116 1.69561 D18 2.22064 0.00010 -0.00054 -0.00058 -0.00112 2.21952 D19 0.08937 -0.00006 -0.00061 -0.00057 -0.00118 0.08819 D20 -1.94415 -0.00013 -0.00060 -0.00063 -0.00123 -1.94538 D21 0.01010 -0.00003 -0.00009 -0.00015 -0.00023 0.00987 D22 2.91598 0.00003 -0.00001 -0.00013 -0.00014 2.91584 D23 -2.92984 -0.00008 -0.00019 -0.00013 -0.00031 -2.93015 D24 -0.02397 -0.00002 -0.00011 -0.00011 -0.00022 -0.02419 D25 1.70126 0.00018 0.00005 0.00022 0.00026 1.70153 D26 -2.53637 0.00052 0.00002 0.00027 0.00030 -2.53608 D27 -0.41896 0.00026 0.00006 0.00022 0.00028 -0.41868 D28 -1.66091 -0.00081 0.00016 0.00020 0.00036 -1.66054 D29 0.38465 -0.00047 0.00014 0.00025 0.00039 0.38504 D30 2.50206 -0.00073 0.00017 0.00020 0.00038 2.50244 D31 0.90259 -0.00027 0.00002 -0.00010 -0.00007 0.90252 D32 3.02068 -0.00042 0.00006 -0.00014 -0.00008 3.02060 D33 -1.19698 -0.00012 0.00004 -0.00011 -0.00007 -1.19704 D34 -1.98415 0.00077 -0.00007 -0.00010 -0.00017 -1.98433 D35 0.13393 0.00063 -0.00003 -0.00015 -0.00018 0.13375 D36 2.19946 0.00093 -0.00005 -0.00012 -0.00017 2.19929 D37 -2.70568 -0.00013 -0.00006 -0.00026 -0.00032 -2.70599 D38 1.54661 -0.00021 -0.00004 -0.00029 -0.00033 1.54628 D39 -0.57122 -0.00036 -0.00005 -0.00028 -0.00034 -0.57156 D40 1.45038 0.00014 -0.00003 -0.00028 -0.00031 1.45008 D41 -0.58052 0.00005 -0.00001 -0.00030 -0.00032 -0.58083 D42 -2.69835 -0.00010 -0.00002 -0.00030 -0.00032 -2.69867 D43 -0.58802 -0.00014 -0.00003 -0.00031 -0.00034 -0.58836 D44 -2.61892 -0.00022 -0.00001 -0.00033 -0.00035 -2.61927 D45 1.54644 -0.00037 -0.00003 -0.00033 -0.00036 1.54608 D46 -3.04937 0.00013 -0.00017 -0.00010 -0.00027 -3.04964 D47 -1.01960 -0.00004 -0.00018 -0.00010 -0.00028 -1.01989 D48 1.09704 -0.00015 -0.00018 -0.00008 -0.00026 1.09678 D49 -0.91592 0.00004 -0.00016 -0.00012 -0.00028 -0.91621 D50 1.11385 -0.00012 -0.00018 -0.00012 -0.00029 1.11355 D51 -3.05270 -0.00023 -0.00017 -0.00010 -0.00027 -3.05297 D52 1.11486 0.00012 -0.00018 -0.00010 -0.00028 1.11457 D53 -3.13856 -0.00004 -0.00019 -0.00010 -0.00030 -3.13885 D54 -1.02192 -0.00015 -0.00019 -0.00008 -0.00027 -1.02219 D55 -0.54244 0.00034 0.00040 0.00056 0.00096 -0.54148 D56 1.59348 0.00026 0.00047 0.00056 0.00103 1.59451 D57 -2.66970 0.00031 0.00046 0.00060 0.00106 -2.66864 D58 -2.68112 0.00001 0.00040 0.00059 0.00099 -2.68014 D59 -0.54521 -0.00007 0.00047 0.00059 0.00106 -0.54415 D60 1.47480 -0.00002 0.00046 0.00063 0.00109 1.47588 D61 1.57291 0.00017 0.00042 0.00058 0.00099 1.57391 D62 -2.57435 0.00009 0.00049 0.00058 0.00107 -2.57329 D63 -0.55435 0.00014 0.00047 0.00062 0.00109 -0.55326 D64 1.17909 -0.00001 0.00008 0.00002 0.00010 1.17919 D65 -3.08000 0.00005 0.00006 0.00004 0.00010 -3.07990 D66 -0.94675 -0.00024 0.00007 0.00002 0.00009 -0.94666 D67 -0.96357 -0.00004 0.00003 0.00009 0.00012 -0.96345 D68 1.06052 0.00002 0.00002 0.00011 0.00012 1.06065 D69 -3.08941 -0.00027 0.00002 0.00009 0.00011 -3.08930 D70 -3.00044 -0.00003 0.00005 0.00006 0.00012 -3.00032 D71 -0.97635 0.00003 0.00004 0.00008 0.00012 -0.97623 D72 1.15690 -0.00026 0.00005 0.00007 0.00012 1.15702 D73 -1.16457 0.00036 0.00001 0.00007 0.00008 -1.16449 D74 3.08867 0.00041 0.00002 0.00004 0.00006 3.08873 D75 0.95199 0.00030 0.00001 0.00006 0.00007 0.95206 D76 2.99670 0.00008 0.00002 0.00007 0.00008 2.99679 D77 0.96675 0.00013 0.00002 0.00004 0.00006 0.96682 D78 -1.16992 0.00002 0.00001 0.00006 0.00007 -1.16985 D79 0.96771 0.00002 0.00002 0.00005 0.00007 0.96778 D80 -1.06224 0.00008 0.00003 0.00002 0.00005 -1.06219 D81 3.08427 -0.00003 0.00001 0.00005 0.00006 3.08432 D82 -0.87101 0.00101 -0.00008 -0.00001 -0.00009 -0.87110 D83 -3.00742 0.00066 -0.00011 0.00003 -0.00008 -3.00750 D84 1.22975 0.00041 -0.00011 0.00003 -0.00009 1.22966 D85 1.24978 0.00057 -0.00008 -0.00002 -0.00009 1.24969 D86 -0.88663 0.00021 -0.00011 0.00003 -0.00009 -0.88671 D87 -2.93264 -0.00003 -0.00011 0.00002 -0.00009 -2.93273 D88 -3.00830 0.00052 -0.00009 0.00001 -0.00008 -3.00838 D89 1.13848 0.00016 -0.00013 0.00005 -0.00008 1.13840 D90 -0.90754 -0.00008 -0.00013 0.00004 -0.00008 -0.90762 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002185 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-5.528818D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094384 -0.883440 -1.037504 2 6 0 1.105242 -0.915566 -1.012713 3 6 0 0.695318 0.487735 -0.701731 4 6 0 -0.647338 0.509353 -0.725259 5 1 0 -1.349970 -1.153695 -2.045836 6 1 0 1.344396 -1.185761 -2.026622 7 6 0 1.732605 1.448763 -0.240361 8 1 0 2.097030 2.069134 -1.082075 9 1 0 1.302682 2.154381 0.497206 10 6 0 2.905051 0.662580 0.389434 11 1 0 3.440615 1.305714 1.109894 12 1 0 3.636245 0.399898 -0.398570 13 6 0 2.429546 -0.623625 1.090527 14 1 0 3.279344 -1.104700 1.605936 15 1 0 1.696341 -0.356361 1.875871 16 6 0 1.779596 -1.629621 0.110824 17 1 0 2.546224 -2.326964 -0.279094 18 1 0 1.049839 -2.260788 0.659455 19 6 0 -1.799259 -1.532820 0.105636 20 1 0 -2.199957 -2.525844 -0.165757 21 1 0 -1.096146 -1.701665 0.947840 22 6 0 -2.946529 -0.598186 0.559424 23 1 0 -3.713422 -0.555385 -0.237381 24 1 0 -3.443073 -1.030101 1.447065 25 6 0 -2.463862 0.828194 0.882727 26 1 0 -1.811631 0.799159 1.777055 27 1 0 -3.329721 1.461517 1.146977 28 6 0 -1.683564 1.479099 -0.283300 29 1 0 -1.241347 2.439137 0.039592 30 1 0 -2.370752 1.716632 -1.119250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.279451 1.494657 0.000000 4 C 1.495734 2.276963 1.343036 0.000000 5 H 1.074755 2.674344 2.946883 2.236816 0.000000 6 H 2.649037 1.076202 2.230970 2.921294 2.694626 7 C 3.750530 2.565183 1.487414 2.604179 4.419819 8 H 4.347965 3.145932 2.147156 3.176758 4.816355 9 H 4.162885 3.426866 2.141039 2.828978 4.944390 10 C 4.519049 2.774143 2.470654 3.726324 5.228250 11 H 5.474479 3.859211 3.389355 4.551191 6.241557 12 H 4.943080 2.917806 2.957815 4.297416 5.476265 13 C 4.124815 2.502525 2.730359 3.748058 4.939888 14 H 5.115293 3.408785 3.812921 4.843394 5.896473 15 H 4.068625 3.001004 2.891120 3.606684 5.029468 16 C 3.183583 1.492301 2.513782 3.341295 3.830388 17 H 3.989106 2.146316 3.395144 4.294484 4.436020 18 H 3.061772 2.146821 3.087538 3.531505 3.781976 19 C 1.491748 3.172985 3.310196 2.487525 2.230343 20 H 2.163267 3.772886 4.213258 3.454864 2.477896 21 H 2.147343 3.050873 3.274737 2.808787 3.053980 22 C 2.462111 4.357659 4.004096 2.857154 3.105636 23 H 2.758112 4.893914 4.554197 3.282158 3.035521 24 H 3.422124 5.172117 4.903819 3.860705 4.073907 25 C 2.914180 4.401351 3.550611 2.446842 3.707441 26 H 3.356683 4.385343 3.539231 2.775093 4.317553 27 H 3.907367 5.475735 4.535076 3.406914 4.577423 28 C 2.549029 3.747519 2.610933 1.486439 3.185816 29 H 3.495891 4.227039 2.847491 2.159146 4.155629 30 H 2.897615 4.361462 3.329459 2.140773 3.184232 6 7 8 9 10 6 H 0.000000 7 C 3.206579 0.000000 8 H 3.471739 1.107315 0.000000 9 H 4.186645 1.107581 1.769855 0.000000 10 C 3.418966 1.545754 2.190121 2.191957 0.000000 11 H 4.520986 2.181960 2.681932 2.380416 1.104316 12 H 3.227605 2.179218 2.371226 3.053874 1.106615 13 C 3.348159 2.559646 3.475877 3.056006 1.540117 14 H 4.116561 3.510183 4.323944 3.969645 2.177900 15 H 4.005149 2.781767 3.846170 2.891282 2.169958 16 C 2.226002 3.098707 3.899303 3.833459 2.568746 17 H 2.408441 3.862589 4.491351 4.715028 3.084324 18 H 2.908170 3.877707 4.783070 4.425378 3.472867 19 C 3.814386 4.635042 5.437444 4.834337 5.199121 20 H 4.221502 5.591790 6.357481 5.883239 6.044451 21 H 3.881987 4.397596 5.341896 4.563610 4.680924 22 C 5.044295 5.169521 5.936885 5.063228 5.988273 23 H 5.401878 5.803088 6.431404 5.748369 6.758737 24 H 5.916975 5.981624 6.833341 5.793561 6.654505 25 C 5.198380 4.388254 5.118800 4.011764 5.394070 26 H 5.326196 4.129596 5.006505 3.629543 4.918459 27 H 6.239165 5.249001 5.898092 4.728786 6.331237 28 C 4.394223 3.416574 3.908846 3.159566 4.708998 29 H 4.908686 3.147000 3.541158 2.600496 4.524507 30 H 4.800993 4.204966 4.481821 4.037161 5.587598 11 12 13 14 15 11 H 0.000000 12 H 1.770378 0.000000 13 C 2.178299 2.172817 0.000000 14 H 2.466203 2.531647 1.104190 0.000000 15 H 2.528182 3.083543 1.107152 1.771658 0.000000 16 C 3.517572 2.797423 1.547346 2.181776 2.177961 17 H 3.990686 2.939081 2.188799 2.363204 3.041292 18 H 4.317249 3.858518 2.183968 2.683851 2.350420 19 C 6.043351 5.790883 4.436152 5.312852 4.091089 20 H 6.937159 6.532643 5.160329 5.931382 4.904696 21 H 5.445438 5.350225 3.689585 4.464793 3.235594 22 C 6.687560 6.726577 5.402305 6.333501 4.831951 23 H 7.513926 7.413242 6.285225 7.252471 5.811281 24 H 7.277011 7.454396 5.897457 6.724708 5.201094 25 C 5.928109 6.247917 5.108464 6.102747 4.438107 26 H 5.318627 5.879805 4.525839 5.438013 3.694707 27 H 6.772230 7.213905 6.125371 7.104636 5.394188 28 C 5.313028 5.429395 4.819391 5.905564 4.410747 29 H 4.934670 5.304845 4.894940 5.953894 4.451600 30 H 6.237782 6.191703 5.779514 6.878237 5.459789 16 17 18 19 20 16 C 0.000000 17 H 1.107268 0.000000 18 H 1.109916 1.767603 0.000000 19 C 3.580168 4.434175 2.992326 0.000000 20 H 4.088589 4.751698 3.363392 1.104676 0.000000 21 H 2.995944 3.893999 2.236300 1.110037 1.771375 22 C 4.858123 5.819117 4.329574 1.547803 2.190690 23 H 5.607894 6.505644 5.138227 2.176479 2.485642 24 H 5.424135 6.366566 4.724530 2.180432 2.526614 25 C 4.964235 6.033723 4.683776 2.572927 3.523994 26 H 4.644589 5.743805 4.335933 2.869132 3.870524 27 H 6.060847 7.135335 5.768343 3.520335 4.347262 28 C 4.670434 5.690100 4.727265 3.039130 4.039808 29 H 5.068132 6.096144 5.265270 4.011493 5.060844 30 H 5.471369 6.421307 5.539324 3.519359 4.351657 21 22 23 24 25 21 H 0.000000 22 C 2.189166 0.000000 23 H 3.093354 1.106732 0.000000 24 H 2.491644 1.104995 1.770819 0.000000 25 C 2.876642 1.540146 2.174933 2.174993 0.000000 26 H 2.730134 2.173290 3.083756 2.473194 1.107281 27 H 3.877400 2.175875 2.476200 2.512183 1.104825 28 C 3.460928 2.573009 2.874292 3.519392 1.546661 29 H 4.241726 3.521818 3.892947 4.343293 2.191017 30 H 4.193117 2.916821 2.782538 3.909014 2.192237 26 27 28 29 30 26 H 0.000000 27 H 1.772093 0.000000 28 C 2.173426 2.180787 0.000000 29 H 2.456325 2.557997 1.105210 0.000000 30 H 3.089168 2.473962 1.107909 1.772142 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093811 -0.814771 -1.018781 2 6 0 1.105827 -0.846703 -0.994881 3 6 0 0.695966 0.557502 -0.687924 4 6 0 -0.646702 0.578976 -0.710913 5 1 0 -1.349835 -1.088061 -2.026184 6 1 0 1.344541 -1.119923 -2.008083 7 6 0 1.733406 1.519965 -0.229903 8 1 0 2.097418 2.137830 -1.073636 9 1 0 1.303774 2.227767 0.505739 10 6 0 2.906178 0.735736 0.401719 11 1 0 3.442030 1.381056 1.120008 12 1 0 3.637033 0.470733 -0.385822 13 6 0 2.431060 -0.548387 1.106879 14 1 0 3.281115 -1.027868 1.623346 15 1 0 1.698192 -0.278809 1.891748 16 6 0 1.780726 -1.557350 0.130488 17 1 0 2.547217 -2.255817 -0.257682 18 1 0 1.051250 -2.186909 0.681336 19 6 0 -1.798137 -1.460759 0.126617 20 1 0 -2.198902 -2.454614 -0.141619 21 1 0 -1.094637 -1.627040 0.969007 22 6 0 -2.945255 -0.524831 0.578116 23 1 0 -3.712508 -0.484460 -0.218469 24 1 0 -3.441377 -0.954110 1.467271 25 6 0 -2.462522 0.902538 0.896925 26 1 0 -1.809888 0.876219 1.791043 27 1 0 -3.328298 1.536604 1.159664 28 6 0 -1.682784 1.549987 -0.271398 29 1 0 -1.240475 2.511013 0.048416 30 1 0 -2.370360 1.784975 -1.107748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6749835 0.6820287 0.5927216 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9434845051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000009 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.733836228827E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064807735 -0.000949669 0.000729629 2 6 -0.064806340 0.000926937 -0.000754461 3 6 -0.000013076 0.000017940 0.000011085 4 6 0.000004674 -0.000013159 -0.000003752 5 1 0.000007097 -0.000003424 -0.000000113 6 1 0.000002061 -0.000000218 0.000008103 7 6 -0.000007436 0.000010250 -0.000014374 8 1 -0.000000017 0.000000560 0.000003722 9 1 -0.000002609 0.000000534 0.000004642 10 6 0.000007755 0.000001856 0.000003885 11 1 0.000000307 -0.000000069 -0.000001331 12 1 -0.000000744 -0.000001619 -0.000000309 13 6 -0.000002592 0.000000459 0.000003950 14 1 0.000001081 -0.000000457 -0.000000114 15 1 0.000001706 -0.000000613 -0.000001778 16 6 -0.000003407 -0.000006923 0.000006685 17 1 -0.000001135 0.000003552 -0.000001018 18 1 -0.000001751 0.000002932 -0.000002404 19 6 -0.000003877 0.000005790 0.000006212 20 1 -0.000001988 -0.000002170 -0.000003328 21 1 0.000003509 -0.000000769 -0.000001363 22 6 0.000000682 -0.000003679 -0.000001921 23 1 -0.000000101 0.000001228 -0.000000760 24 1 -0.000000612 -0.000001328 0.000002926 25 6 -0.000000094 0.000001166 0.000004423 26 1 -0.000000165 -0.000000897 -0.000000463 27 1 -0.000003276 0.000001632 -0.000000236 28 6 0.000010020 0.000001670 0.000000802 29 1 0.000003803 0.000005598 0.000003172 30 1 -0.000001208 0.000002892 -0.000001511 ------------------------------------------------------------------- Cartesian Forces: Max 0.064807735 RMS 0.009662510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058728194 RMS 0.004573372 Search for a local minimum. Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 9 10 11 12 13 DE= -6.36D-08 DEPred=-5.53D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.72D-03 DXMaxT set to 6.16D-01 ITU= 0 0 0 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00101 0.00406 0.00458 0.00468 0.00927 Eigenvalues --- 0.01044 0.01332 0.01508 0.01990 0.02383 Eigenvalues --- 0.02662 0.02935 0.03200 0.03845 0.04025 Eigenvalues --- 0.04191 0.04391 0.04612 0.04783 0.04810 Eigenvalues --- 0.05128 0.05150 0.05661 0.05834 0.05969 Eigenvalues --- 0.06003 0.07274 0.07514 0.07748 0.08198 Eigenvalues --- 0.08269 0.08312 0.08338 0.08397 0.08593 Eigenvalues --- 0.08674 0.08822 0.09098 0.09282 0.10771 Eigenvalues --- 0.11616 0.11673 0.12227 0.12242 0.13940 Eigenvalues --- 0.16354 0.16986 0.18730 0.20134 0.22501 Eigenvalues --- 0.22842 0.24627 0.26608 0.26733 0.27105 Eigenvalues --- 0.27408 0.27855 0.28066 0.28803 0.29226 Eigenvalues --- 0.30908 0.32348 0.32461 0.32628 0.32815 Eigenvalues --- 0.32892 0.32898 0.32938 0.32953 0.32981 Eigenvalues --- 0.33015 0.33046 0.33104 0.33151 0.33216 Eigenvalues --- 0.33351 0.35014 0.36559 0.37025 0.38863 Eigenvalues --- 0.43407 0.59389 0.670341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.20381548D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.71742 -0.70921 -0.14838 0.13496 0.00521 Iteration 1 RMS(Cart)= 0.00040663 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.05873 0.00000 0.00000 0.00000 4.15740 R2 2.82653 -0.00224 -0.00001 0.00001 0.00000 2.82652 R3 2.03099 0.00000 0.00003 -0.00002 0.00001 2.03100 R4 2.81900 -0.00011 0.00001 -0.00001 0.00000 2.81899 R5 2.82449 -0.00223 0.00000 0.00004 0.00004 2.82453 R6 2.03373 -0.00001 0.00002 -0.00004 -0.00002 2.03371 R7 2.82004 -0.00022 0.00001 0.00001 0.00002 2.82006 R8 2.53797 -0.00611 -0.00003 0.00000 -0.00002 2.53795 R9 2.81081 -0.00050 -0.00001 0.00001 0.00000 2.81081 R10 2.80896 -0.00075 -0.00002 0.00002 0.00001 2.80897 R11 2.09252 0.00000 0.00001 -0.00002 -0.00001 2.09251 R12 2.09303 0.00000 0.00001 0.00001 0.00002 2.09304 R13 2.92105 0.00019 0.00001 0.00001 0.00002 2.92107 R14 2.08685 0.00000 0.00001 0.00000 0.00000 2.08686 R15 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 R16 2.91040 0.00057 0.00001 0.00001 0.00002 2.91041 R17 2.08662 0.00000 0.00001 0.00000 0.00001 2.08663 R18 2.09221 0.00000 -0.00001 0.00000 -0.00001 2.09220 R19 2.92406 0.00045 0.00002 0.00002 0.00004 2.92410 R20 2.09243 0.00000 -0.00003 0.00001 -0.00002 2.09241 R21 2.09744 0.00000 0.00002 -0.00001 0.00001 2.09744 R22 2.08754 0.00000 0.00000 0.00001 0.00002 2.08755 R23 2.09767 0.00000 0.00001 -0.00001 0.00001 2.09767 R24 2.92492 0.00074 0.00000 -0.00001 -0.00001 2.92491 R25 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 R26 2.08814 0.00000 0.00001 0.00000 0.00001 2.08815 R27 2.91045 0.00049 0.00000 0.00001 0.00000 2.91046 R28 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 R29 2.08782 0.00000 0.00000 0.00001 0.00001 2.08783 R30 2.92277 0.00010 0.00000 0.00001 0.00001 2.92278 R31 2.08854 0.00001 0.00001 0.00002 0.00003 2.08857 R32 2.09364 0.00000 0.00001 0.00000 0.00001 2.09365 A1 2.09565 0.00027 0.00008 -0.00003 0.00005 2.09569 A2 1.96775 -0.00088 0.00006 0.00000 0.00006 1.96781 A3 2.09107 0.00025 -0.00007 0.00004 -0.00003 2.09104 A4 2.08597 0.00036 0.00012 -0.00002 0.00009 2.08606 A5 2.00042 -0.00105 -0.00006 -0.00005 -0.00011 2.00031 A6 2.08146 0.00036 -0.00005 0.00003 -0.00002 2.08144 A7 1.86048 -0.00965 0.00001 -0.00002 0.00000 1.86048 A8 2.07133 0.00327 -0.00001 0.00001 0.00000 2.07133 A9 2.33535 0.00642 0.00000 0.00000 0.00000 2.33534 A10 1.86237 -0.00931 0.00001 0.00000 0.00001 1.86239 A11 2.05015 0.00280 0.00005 0.00005 0.00010 2.05026 A12 2.34930 0.00657 -0.00005 -0.00006 -0.00012 2.34918 A13 1.93447 0.00030 0.00003 0.00003 0.00005 1.93452 A14 1.92568 0.00069 -0.00001 -0.00001 -0.00002 1.92566 A15 1.90363 -0.00160 -0.00005 -0.00001 -0.00005 1.90357 A16 1.85149 -0.00022 0.00002 0.00000 0.00002 1.85151 A17 1.92307 0.00062 0.00001 0.00000 0.00002 1.92308 A18 1.92530 0.00028 0.00000 -0.00001 -0.00002 1.92528 A19 1.91501 0.00023 -0.00001 0.00001 0.00001 1.91502 A20 1.90898 0.00009 0.00000 -0.00001 -0.00001 1.90897 A21 1.95632 -0.00052 0.00002 -0.00003 0.00000 1.95632 A22 1.85705 -0.00008 0.00002 0.00000 0.00002 1.85707 A23 1.91677 -0.00003 -0.00001 0.00002 0.00000 1.91678 A24 1.90702 0.00034 -0.00001 0.00000 -0.00002 1.90700 A25 1.91636 -0.00015 -0.00003 -0.00001 -0.00004 1.91632 A26 1.90262 -0.00047 -0.00002 0.00001 -0.00001 1.90261 A27 1.96537 0.00103 0.00007 0.00000 0.00007 1.96544 A28 1.85849 0.00016 0.00002 0.00000 0.00001 1.85851 A29 1.91299 -0.00026 -0.00002 -0.00001 -0.00003 1.91296 A30 1.90487 -0.00036 -0.00002 0.00001 -0.00001 1.90485 A31 1.93416 -0.00029 -0.00003 0.00002 -0.00001 1.93414 A32 1.92740 -0.00009 0.00000 0.00001 0.00001 1.92741 A33 1.92532 0.00027 -0.00001 -0.00004 -0.00004 1.92527 A34 1.91941 0.00034 0.00001 0.00001 0.00002 1.91942 A35 1.91019 -0.00017 0.00000 -0.00001 -0.00002 1.91017 A36 1.84538 -0.00004 0.00004 0.00001 0.00004 1.84543 A37 1.95460 -0.00014 -0.00004 0.00000 -0.00004 1.95456 A38 1.92658 0.00009 0.00001 -0.00004 -0.00003 1.92655 A39 1.88814 0.00007 0.00001 0.00004 0.00005 1.88819 A40 1.85399 0.00001 0.00001 0.00000 0.00001 1.85400 A41 1.92408 0.00026 -0.00001 0.00000 -0.00002 1.92406 A42 1.91655 -0.00030 0.00003 0.00001 0.00003 1.91659 A43 1.90275 0.00030 0.00000 0.00000 -0.00001 1.90275 A44 1.90982 -0.00008 -0.00001 0.00000 -0.00001 1.90981 A45 1.96979 -0.00036 0.00002 0.00000 0.00002 1.96981 A46 1.85676 -0.00006 0.00001 0.00000 0.00001 1.85677 A47 1.90972 0.00021 -0.00001 0.00000 -0.00001 1.90971 A48 1.91156 0.00001 0.00000 0.00000 -0.00001 1.91155 A49 1.90695 -0.00059 -0.00001 0.00000 -0.00001 1.90694 A50 1.91292 0.00037 0.00000 -0.00001 -0.00001 1.91292 A51 1.97100 0.00036 0.00001 0.00000 0.00001 1.97101 A52 1.85822 0.00006 0.00001 0.00000 0.00002 1.85824 A53 1.89945 0.00010 -0.00001 0.00001 0.00000 1.89945 A54 1.91183 -0.00032 -0.00001 0.00000 0.00000 1.91182 A55 1.87685 -0.00140 0.00000 0.00002 0.00003 1.87688 A56 1.95480 0.00094 -0.00002 -0.00001 -0.00002 1.95478 A57 1.92615 -0.00009 0.00002 0.00000 0.00002 1.92617 A58 1.92535 0.00017 -0.00001 -0.00001 -0.00002 1.92533 A59 1.92426 0.00062 0.00000 0.00000 0.00001 1.92426 A60 1.85707 -0.00019 0.00001 -0.00001 -0.00001 1.85706 D1 -1.69914 0.00048 0.00028 0.00009 0.00037 -1.69877 D2 1.63089 -0.00052 0.00027 0.00014 0.00041 1.63130 D3 1.96691 0.00109 0.00016 0.00007 0.00023 1.96714 D4 -0.98625 0.00009 0.00015 0.00012 0.00028 -0.98597 D5 3.05569 -0.00048 -0.00017 -0.00004 -0.00021 3.05548 D6 -1.16566 -0.00049 -0.00019 -0.00007 -0.00025 -1.16591 D7 0.93174 -0.00076 -0.00014 -0.00006 -0.00020 0.93154 D8 0.43703 0.00013 -0.00034 -0.00003 -0.00037 0.43665 D9 2.49886 0.00011 -0.00035 -0.00006 -0.00041 2.49845 D10 -1.68692 -0.00016 -0.00031 -0.00006 -0.00036 -1.68728 D11 1.65358 -0.00034 0.00024 0.00018 0.00043 1.65401 D12 -1.65346 0.00043 0.00024 0.00014 0.00038 -1.65307 D13 -1.98880 -0.00093 0.00025 0.00008 0.00033 -1.98847 D14 0.98735 -0.00016 0.00025 0.00004 0.00029 0.98763 D15 -0.42267 0.00068 -0.00060 -0.00013 -0.00073 -0.42340 D16 -2.55400 0.00051 -0.00059 -0.00017 -0.00075 -2.55475 D17 1.69561 0.00045 -0.00063 -0.00016 -0.00079 1.69482 D18 2.21952 0.00010 -0.00054 -0.00025 -0.00079 2.21873 D19 0.08819 -0.00006 -0.00053 -0.00028 -0.00081 0.08738 D20 -1.94538 -0.00013 -0.00057 -0.00028 -0.00085 -1.94623 D21 0.00987 -0.00003 -0.00011 -0.00010 -0.00021 0.00966 D22 2.91584 0.00003 -0.00008 -0.00015 -0.00023 2.91561 D23 -2.93015 -0.00008 -0.00011 -0.00005 -0.00016 -2.93031 D24 -0.02419 -0.00002 -0.00008 -0.00009 -0.00017 -0.02436 D25 1.70153 0.00018 0.00021 0.00010 0.00031 1.70184 D26 -2.53608 0.00052 0.00025 0.00011 0.00036 -2.53572 D27 -0.41868 0.00026 0.00021 0.00008 0.00029 -0.41839 D28 -1.66054 -0.00081 0.00021 0.00004 0.00025 -1.66029 D29 0.38504 -0.00048 0.00025 0.00005 0.00030 0.38534 D30 2.50244 -0.00073 0.00021 0.00002 0.00023 2.50267 D31 0.90252 -0.00027 -0.00009 -0.00010 -0.00019 0.90233 D32 3.02060 -0.00041 -0.00012 -0.00010 -0.00021 3.02039 D33 -1.19704 -0.00012 -0.00011 -0.00012 -0.00022 -1.19727 D34 -1.98433 0.00078 -0.00012 -0.00004 -0.00016 -1.98449 D35 0.13375 0.00063 -0.00014 -0.00004 -0.00018 0.13357 D36 2.19929 0.00093 -0.00014 -0.00006 -0.00019 2.19910 D37 -2.70599 -0.00013 -0.00023 -0.00014 -0.00037 -2.70636 D38 1.54628 -0.00021 -0.00025 -0.00014 -0.00039 1.54589 D39 -0.57156 -0.00036 -0.00024 -0.00012 -0.00036 -0.57192 D40 1.45008 0.00013 -0.00024 -0.00017 -0.00041 1.44966 D41 -0.58083 0.00005 -0.00026 -0.00017 -0.00043 -0.58127 D42 -2.69867 -0.00010 -0.00025 -0.00015 -0.00041 -2.69908 D43 -0.58836 -0.00014 -0.00028 -0.00016 -0.00044 -0.58879 D44 -2.61927 -0.00022 -0.00029 -0.00017 -0.00046 -2.61972 D45 1.54608 -0.00037 -0.00029 -0.00014 -0.00043 1.54565 D46 -3.04964 0.00012 -0.00012 0.00001 -0.00011 -3.04976 D47 -1.01989 -0.00004 -0.00012 0.00000 -0.00012 -1.02001 D48 1.09678 -0.00015 -0.00012 0.00002 -0.00010 1.09668 D49 -0.91621 0.00004 -0.00013 0.00002 -0.00011 -0.91631 D50 1.11355 -0.00012 -0.00013 0.00001 -0.00012 1.11343 D51 -3.05297 -0.00023 -0.00013 0.00003 -0.00009 -3.05306 D52 1.11457 0.00012 -0.00012 0.00003 -0.00009 1.11448 D53 -3.13885 -0.00004 -0.00013 0.00003 -0.00010 -3.13896 D54 -1.02219 -0.00015 -0.00012 0.00005 -0.00008 -1.02227 D55 -0.54148 0.00034 0.00056 0.00011 0.00067 -0.54081 D56 1.59451 0.00026 0.00054 0.00015 0.00069 1.59520 D57 -2.66864 0.00031 0.00059 0.00016 0.00074 -2.66790 D58 -2.68014 0.00001 0.00056 0.00013 0.00069 -2.67945 D59 -0.54415 -0.00007 0.00055 0.00016 0.00071 -0.54344 D60 1.47588 -0.00002 0.00059 0.00017 0.00076 1.47665 D61 1.57391 0.00017 0.00056 0.00013 0.00069 1.57460 D62 -2.57329 0.00009 0.00055 0.00017 0.00071 -2.57257 D63 -0.55326 0.00014 0.00059 0.00017 0.00077 -0.55249 D64 1.17919 -0.00001 0.00006 -0.00001 0.00005 1.17924 D65 -3.07990 0.00005 0.00007 -0.00001 0.00006 -3.07984 D66 -0.94666 -0.00024 0.00007 -0.00001 0.00005 -0.94660 D67 -0.96345 -0.00004 0.00011 -0.00003 0.00007 -0.96338 D68 1.06065 0.00002 0.00012 -0.00003 0.00008 1.06073 D69 -3.08930 -0.00027 0.00012 -0.00004 0.00008 -3.08922 D70 -3.00032 -0.00003 0.00009 -0.00004 0.00006 -3.00026 D71 -0.97623 0.00003 0.00010 -0.00003 0.00007 -0.97616 D72 1.15702 -0.00026 0.00010 -0.00004 0.00006 1.15708 D73 -1.16449 0.00036 0.00003 -0.00001 0.00001 -1.16448 D74 3.08873 0.00041 0.00001 -0.00001 0.00000 3.08873 D75 0.95206 0.00030 0.00001 -0.00001 0.00001 0.95207 D76 2.99679 0.00008 0.00003 -0.00001 0.00001 2.99680 D77 0.96682 0.00014 0.00002 -0.00001 0.00000 0.96682 D78 -1.16985 0.00002 0.00001 -0.00001 0.00001 -1.16984 D79 0.96778 0.00002 0.00002 -0.00001 0.00001 0.96779 D80 -1.06219 0.00008 0.00001 -0.00001 0.00000 -1.06219 D81 3.08432 -0.00003 0.00001 -0.00001 0.00000 3.08433 D82 -0.87110 0.00101 0.00001 0.00006 0.00007 -0.87103 D83 -3.00750 0.00066 0.00004 0.00005 0.00009 -3.00741 D84 1.22966 0.00042 0.00004 0.00007 0.00011 1.22977 D85 1.24969 0.00057 0.00000 0.00006 0.00006 1.24975 D86 -0.88671 0.00021 0.00003 0.00006 0.00009 -0.88663 D87 -2.93273 -0.00003 0.00002 0.00008 0.00010 -2.93263 D88 -3.00838 0.00052 0.00001 0.00007 0.00008 -3.00831 D89 1.13840 0.00016 0.00003 0.00007 0.00010 1.13850 D90 -0.90762 -0.00008 0.00003 0.00009 0.00012 -0.90750 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001528 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-1.662489D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 -DE/DX = -0.0587 ! ! R2 R(1,4) 1.4957 -DE/DX = -0.0022 ! ! R3 R(1,5) 1.0748 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4917 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4947 -DE/DX = -0.0022 ! ! R6 R(2,6) 1.0762 -DE/DX = 0.0 ! ! R7 R(2,16) 1.4923 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.343 -DE/DX = -0.0061 ! ! R9 R(3,7) 1.4874 -DE/DX = -0.0005 ! ! R10 R(4,28) 1.4864 -DE/DX = -0.0008 ! ! R11 R(7,8) 1.1073 -DE/DX = 0.0 ! ! R12 R(7,9) 1.1076 -DE/DX = 0.0 ! ! R13 R(7,10) 1.5458 -DE/DX = 0.0002 ! ! R14 R(10,11) 1.1043 -DE/DX = 0.0 ! ! R15 R(10,12) 1.1066 -DE/DX = 0.0 ! ! R16 R(10,13) 1.5401 -DE/DX = 0.0006 ! ! R17 R(13,14) 1.1042 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1072 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5473 -DE/DX = 0.0004 ! ! R20 R(16,17) 1.1073 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1099 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1047 -DE/DX = 0.0 ! ! R23 R(19,21) 1.11 -DE/DX = 0.0 ! ! R24 R(19,22) 1.5478 -DE/DX = 0.0007 ! ! R25 R(22,23) 1.1067 -DE/DX = 0.0 ! ! R26 R(22,24) 1.105 -DE/DX = 0.0 ! ! R27 R(22,25) 1.5401 -DE/DX = 0.0005 ! ! R28 R(25,26) 1.1073 -DE/DX = 0.0 ! ! R29 R(25,27) 1.1048 -DE/DX = 0.0 ! ! R30 R(25,28) 1.5467 -DE/DX = 0.0001 ! ! R31 R(28,29) 1.1052 -DE/DX = 0.0 ! ! R32 R(28,30) 1.1079 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.0717 -DE/DX = 0.0003 ! ! A2 A(4,1,19) 112.7437 -DE/DX = -0.0009 ! ! A3 A(5,1,19) 119.8095 -DE/DX = 0.0003 ! ! A4 A(3,2,6) 119.5171 -DE/DX = 0.0004 ! ! A5 A(3,2,16) 114.6159 -DE/DX = -0.0011 ! ! A6 A(6,2,16) 119.259 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 106.5977 -DE/DX = -0.0097 ! ! A8 A(2,3,7) 118.6783 -DE/DX = 0.0033 ! ! A9 A(4,3,7) 133.8055 -DE/DX = 0.0064 ! ! A10 A(1,4,3) 106.7062 -DE/DX = -0.0093 ! ! A11 A(1,4,28) 117.4652 -DE/DX = 0.0028 ! ! A12 A(3,4,28) 134.605 -DE/DX = 0.0066 ! ! A13 A(3,7,8) 110.8369 -DE/DX = 0.0003 ! ! A14 A(3,7,9) 110.3335 -DE/DX = 0.0007 ! ! A15 A(3,7,10) 109.0698 -DE/DX = -0.0016 ! ! A16 A(8,7,9) 106.0825 -DE/DX = -0.0002 ! ! A17 A(8,7,10) 110.1836 -DE/DX = 0.0006 ! ! A18 A(9,7,10) 110.3114 -DE/DX = 0.0003 ! ! A19 A(7,10,11) 109.7221 -DE/DX = 0.0002 ! ! A20 A(7,10,12) 109.3766 -DE/DX = 0.0001 ! ! A21 A(7,10,13) 112.0891 -DE/DX = -0.0005 ! ! A22 A(11,10,12) 106.4014 -DE/DX = -0.0001 ! ! A23 A(11,10,13) 109.8229 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.2639 -DE/DX = 0.0003 ! ! A25 A(10,13,14) 109.7991 -DE/DX = -0.0001 ! ! A26 A(10,13,15) 109.0123 -DE/DX = -0.0005 ! ! A27 A(10,13,16) 112.6077 -DE/DX = 0.001 ! ! A28 A(14,13,15) 106.4837 -DE/DX = 0.0002 ! ! A29 A(14,13,16) 109.6062 -DE/DX = -0.0003 ! ! A30 A(15,13,16) 109.1408 -DE/DX = -0.0004 ! ! A31 A(2,16,13) 110.8189 -DE/DX = -0.0003 ! ! A32 A(2,16,17) 110.4318 -DE/DX = -0.0001 ! ! A33 A(2,16,18) 110.3126 -DE/DX = 0.0003 ! ! A34 A(13,16,17) 109.9739 -DE/DX = 0.0003 ! ! A35 A(13,16,18) 109.446 -DE/DX = -0.0002 ! ! A36 A(17,16,18) 105.7326 -DE/DX = 0.0 ! ! A37 A(1,19,20) 111.9902 -DE/DX = -0.0001 ! ! A38 A(1,19,21) 110.385 -DE/DX = 0.0001 ! ! A39 A(1,19,22) 108.1826 -DE/DX = 0.0001 ! ! A40 A(20,19,21) 106.2258 -DE/DX = 0.0 ! ! A41 A(20,19,22) 110.2415 -DE/DX = 0.0003 ! ! A42 A(21,19,22) 109.8104 -DE/DX = -0.0003 ! ! A43 A(19,22,23) 109.0197 -DE/DX = 0.0003 ! ! A44 A(19,22,24) 109.4245 -DE/DX = -0.0001 ! ! A45 A(19,22,25) 112.8607 -DE/DX = -0.0004 ! ! A46 A(23,22,24) 106.3844 -DE/DX = -0.0001 ! ! A47 A(23,22,25) 109.419 -DE/DX = 0.0002 ! ! A48 A(24,22,25) 109.5241 -DE/DX = 0.0 ! ! A49 A(22,25,26) 109.2602 -DE/DX = -0.0006 ! ! A50 A(22,25,27) 109.6025 -DE/DX = 0.0004 ! ! A51 A(22,25,28) 112.9302 -DE/DX = 0.0004 ! ! A52 A(26,25,27) 106.4683 -DE/DX = 0.0001 ! ! A53 A(26,25,28) 108.8306 -DE/DX = 0.0001 ! ! A54 A(27,25,28) 109.5395 -DE/DX = -0.0003 ! ! A55 A(4,28,25) 107.5356 -DE/DX = -0.0014 ! ! A56 A(4,28,29) 112.0018 -DE/DX = 0.0009 ! ! A57 A(4,28,30) 110.3603 -DE/DX = -0.0001 ! ! A58 A(25,28,29) 110.3146 -DE/DX = 0.0002 ! ! A59 A(25,28,30) 110.2517 -DE/DX = 0.0006 ! ! A60 A(29,28,30) 106.4023 -DE/DX = -0.0002 ! ! D1 D(5,1,4,3) -97.3534 -DE/DX = 0.0005 ! ! D2 D(5,1,4,28) 93.4431 -DE/DX = -0.0005 ! ! D3 D(19,1,4,3) 112.6956 -DE/DX = 0.0011 ! ! D4 D(19,1,4,28) -56.5079 -DE/DX = 0.0001 ! ! D5 D(4,1,19,20) 175.078 -DE/DX = -0.0005 ! ! D6 D(4,1,19,21) -66.7876 -DE/DX = -0.0005 ! ! D7 D(4,1,19,22) 53.3849 -DE/DX = -0.0008 ! ! D8 D(5,1,19,20) 25.0398 -DE/DX = 0.0001 ! ! D9 D(5,1,19,21) 143.1743 -DE/DX = 0.0001 ! ! D10 D(5,1,19,22) -96.6533 -DE/DX = -0.0002 ! ! D11 D(6,2,3,4) 94.7432 -DE/DX = -0.0003 ! ! D12 D(6,2,3,7) -94.7362 -DE/DX = 0.0004 ! ! D13 D(16,2,3,4) -113.9499 -DE/DX = -0.0009 ! ! D14 D(16,2,3,7) 56.5707 -DE/DX = -0.0002 ! ! D15 D(3,2,16,13) -24.2171 -DE/DX = 0.0007 ! ! D16 D(3,2,16,17) -146.3334 -DE/DX = 0.0005 ! ! D17 D(3,2,16,18) 97.1515 -DE/DX = 0.0005 ! ! D18 D(6,2,16,13) 127.1692 -DE/DX = 0.0001 ! ! D19 D(6,2,16,17) 5.0529 -DE/DX = -0.0001 ! ! D20 D(6,2,16,18) -111.4622 -DE/DX = -0.0001 ! ! D21 D(2,3,4,1) 0.5655 -DE/DX = 0.0 ! ! D22 D(2,3,4,28) 167.0651 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -167.8854 -DE/DX = -0.0001 ! ! D24 D(7,3,4,28) -1.3857 -DE/DX = 0.0 ! ! D25 D(2,3,7,8) 97.4902 -DE/DX = 0.0002 ! ! D26 D(2,3,7,9) -145.3066 -DE/DX = 0.0005 ! ! D27 D(2,3,7,10) -23.9884 -DE/DX = 0.0003 ! ! D28 D(4,3,7,8) -95.1421 -DE/DX = -0.0008 ! ! D29 D(4,3,7,9) 22.061 -DE/DX = -0.0005 ! ! D30 D(4,3,7,10) 143.3792 -DE/DX = -0.0007 ! ! D31 D(1,4,28,25) 51.7105 -DE/DX = -0.0003 ! ! D32 D(1,4,28,29) 173.0675 -DE/DX = -0.0004 ! ! D33 D(1,4,28,30) -68.5856 -DE/DX = -0.0001 ! ! D34 D(3,4,28,25) -113.6936 -DE/DX = 0.0008 ! ! D35 D(3,4,28,29) 7.6634 -DE/DX = 0.0006 ! ! D36 D(3,4,28,30) 126.0103 -DE/DX = 0.0009 ! ! D37 D(3,7,10,11) -155.042 -DE/DX = -0.0001 ! ! D38 D(3,7,10,12) 88.5955 -DE/DX = -0.0002 ! ! D39 D(3,7,10,13) -32.7477 -DE/DX = -0.0004 ! ! D40 D(8,7,10,11) 83.0833 -DE/DX = 0.0001 ! ! D41 D(8,7,10,12) -33.2792 -DE/DX = 0.0001 ! ! D42 D(8,7,10,13) -154.6225 -DE/DX = -0.0001 ! ! D43 D(9,7,10,11) -33.7104 -DE/DX = -0.0001 ! ! D44 D(9,7,10,12) -150.0729 -DE/DX = -0.0002 ! ! D45 D(9,7,10,13) 88.5839 -DE/DX = -0.0004 ! ! D46 D(7,10,13,14) -174.7316 -DE/DX = 0.0001 ! ! D47 D(7,10,13,15) -58.4351 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) 62.8408 -DE/DX = -0.0001 ! ! D49 D(11,10,13,14) -52.4947 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) 63.8018 -DE/DX = -0.0001 ! ! D51 D(11,10,13,16) -174.9223 -DE/DX = -0.0002 ! ! D52 D(12,10,13,14) 63.8604 -DE/DX = 0.0001 ! ! D53 D(12,10,13,15) -179.8431 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) -58.5672 -DE/DX = -0.0002 ! ! D55 D(10,13,16,2) -31.0245 -DE/DX = 0.0003 ! ! D56 D(10,13,16,17) 91.3589 -DE/DX = 0.0003 ! ! D57 D(10,13,16,18) -152.902 -DE/DX = 0.0003 ! ! D58 D(14,13,16,2) -153.5606 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -31.1773 -DE/DX = -0.0001 ! ! D60 D(14,13,16,18) 84.5619 -DE/DX = 0.0 ! ! D61 D(15,13,16,2) 90.1782 -DE/DX = 0.0002 ! ! D62 D(15,13,16,17) -147.4384 -DE/DX = 0.0001 ! ! D63 D(15,13,16,18) -31.6993 -DE/DX = 0.0001 ! ! D64 D(1,19,22,23) 67.5626 -DE/DX = 0.0 ! ! D65 D(1,19,22,24) -176.4651 -DE/DX = 0.0 ! ! D66 D(1,19,22,25) -54.2394 -DE/DX = -0.0002 ! ! D67 D(20,19,22,23) -55.2017 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) 60.7705 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) -177.0037 -DE/DX = -0.0003 ! ! D70 D(21,19,22,23) -171.9058 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) -55.9336 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) 66.2922 -DE/DX = -0.0003 ! ! D73 D(19,22,25,26) -66.7202 -DE/DX = 0.0004 ! ! D74 D(19,22,25,27) 176.9712 -DE/DX = 0.0004 ! ! D75 D(19,22,25,28) 54.549 -DE/DX = 0.0003 ! ! D76 D(23,22,25,26) 171.7033 -DE/DX = 0.0001 ! ! D77 D(23,22,25,27) 55.3947 -DE/DX = 0.0001 ! ! D78 D(23,22,25,28) -67.0275 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) 55.4496 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) -60.859 -DE/DX = 0.0001 ! ! D81 D(24,22,25,28) 176.7188 -DE/DX = 0.0 ! ! D82 D(22,25,28,4) -49.9103 -DE/DX = 0.001 ! ! D83 D(22,25,28,29) -172.3172 -DE/DX = 0.0007 ! ! D84 D(22,25,28,30) 70.4545 -DE/DX = 0.0004 ! ! D85 D(26,25,28,4) 71.6019 -DE/DX = 0.0006 ! ! D86 D(26,25,28,29) -50.805 -DE/DX = 0.0002 ! ! D87 D(26,25,28,30) -168.0333 -DE/DX = 0.0 ! ! D88 D(27,25,28,4) -172.3677 -DE/DX = 0.0005 ! ! D89 D(27,25,28,29) 65.2254 -DE/DX = 0.0002 ! ! D90 D(27,25,28,30) -52.0029 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094384 -0.883440 -1.037504 2 6 0 1.105242 -0.915566 -1.012713 3 6 0 0.695318 0.487735 -0.701731 4 6 0 -0.647338 0.509353 -0.725259 5 1 0 -1.349970 -1.153695 -2.045836 6 1 0 1.344396 -1.185761 -2.026622 7 6 0 1.732605 1.448763 -0.240361 8 1 0 2.097030 2.069134 -1.082075 9 1 0 1.302682 2.154381 0.497206 10 6 0 2.905051 0.662580 0.389434 11 1 0 3.440615 1.305714 1.109894 12 1 0 3.636245 0.399898 -0.398570 13 6 0 2.429546 -0.623625 1.090527 14 1 0 3.279344 -1.104700 1.605936 15 1 0 1.696341 -0.356361 1.875871 16 6 0 1.779596 -1.629621 0.110824 17 1 0 2.546224 -2.326964 -0.279094 18 1 0 1.049839 -2.260788 0.659455 19 6 0 -1.799259 -1.532820 0.105636 20 1 0 -2.199957 -2.525844 -0.165757 21 1 0 -1.096146 -1.701665 0.947840 22 6 0 -2.946529 -0.598186 0.559424 23 1 0 -3.713422 -0.555385 -0.237381 24 1 0 -3.443073 -1.030101 1.447065 25 6 0 -2.463862 0.828194 0.882727 26 1 0 -1.811631 0.799159 1.777055 27 1 0 -3.329721 1.461517 1.146977 28 6 0 -1.683564 1.479099 -0.283300 29 1 0 -1.241347 2.439137 0.039592 30 1 0 -2.370752 1.716632 -1.119250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.279451 1.494657 0.000000 4 C 1.495734 2.276963 1.343036 0.000000 5 H 1.074755 2.674344 2.946883 2.236816 0.000000 6 H 2.649037 1.076202 2.230970 2.921294 2.694626 7 C 3.750530 2.565183 1.487414 2.604179 4.419819 8 H 4.347965 3.145932 2.147156 3.176758 4.816355 9 H 4.162885 3.426866 2.141039 2.828978 4.944390 10 C 4.519049 2.774143 2.470654 3.726324 5.228250 11 H 5.474479 3.859211 3.389355 4.551191 6.241557 12 H 4.943080 2.917806 2.957815 4.297416 5.476265 13 C 4.124815 2.502525 2.730359 3.748058 4.939888 14 H 5.115293 3.408785 3.812921 4.843394 5.896473 15 H 4.068625 3.001004 2.891120 3.606684 5.029468 16 C 3.183583 1.492301 2.513782 3.341295 3.830388 17 H 3.989106 2.146316 3.395144 4.294484 4.436020 18 H 3.061772 2.146821 3.087538 3.531505 3.781976 19 C 1.491748 3.172985 3.310196 2.487525 2.230343 20 H 2.163267 3.772886 4.213258 3.454864 2.477896 21 H 2.147343 3.050873 3.274737 2.808787 3.053980 22 C 2.462111 4.357659 4.004096 2.857154 3.105636 23 H 2.758112 4.893914 4.554197 3.282158 3.035521 24 H 3.422124 5.172117 4.903819 3.860705 4.073907 25 C 2.914180 4.401351 3.550611 2.446842 3.707441 26 H 3.356683 4.385343 3.539231 2.775093 4.317553 27 H 3.907367 5.475735 4.535076 3.406914 4.577423 28 C 2.549029 3.747519 2.610933 1.486439 3.185816 29 H 3.495891 4.227039 2.847491 2.159146 4.155629 30 H 2.897615 4.361462 3.329459 2.140773 3.184232 6 7 8 9 10 6 H 0.000000 7 C 3.206579 0.000000 8 H 3.471739 1.107315 0.000000 9 H 4.186645 1.107581 1.769855 0.000000 10 C 3.418966 1.545754 2.190121 2.191957 0.000000 11 H 4.520986 2.181960 2.681932 2.380416 1.104316 12 H 3.227605 2.179218 2.371226 3.053874 1.106615 13 C 3.348159 2.559646 3.475877 3.056006 1.540117 14 H 4.116561 3.510183 4.323944 3.969645 2.177900 15 H 4.005149 2.781767 3.846170 2.891282 2.169958 16 C 2.226002 3.098707 3.899303 3.833459 2.568746 17 H 2.408441 3.862589 4.491351 4.715028 3.084324 18 H 2.908170 3.877707 4.783070 4.425378 3.472867 19 C 3.814386 4.635042 5.437444 4.834337 5.199121 20 H 4.221502 5.591790 6.357481 5.883239 6.044451 21 H 3.881987 4.397596 5.341896 4.563610 4.680924 22 C 5.044295 5.169521 5.936885 5.063228 5.988273 23 H 5.401878 5.803088 6.431404 5.748369 6.758737 24 H 5.916975 5.981624 6.833341 5.793561 6.654505 25 C 5.198380 4.388254 5.118800 4.011764 5.394070 26 H 5.326196 4.129596 5.006505 3.629543 4.918459 27 H 6.239165 5.249001 5.898092 4.728786 6.331237 28 C 4.394223 3.416574 3.908846 3.159566 4.708998 29 H 4.908686 3.147000 3.541158 2.600496 4.524507 30 H 4.800993 4.204966 4.481821 4.037161 5.587598 11 12 13 14 15 11 H 0.000000 12 H 1.770378 0.000000 13 C 2.178299 2.172817 0.000000 14 H 2.466203 2.531647 1.104190 0.000000 15 H 2.528182 3.083543 1.107152 1.771658 0.000000 16 C 3.517572 2.797423 1.547346 2.181776 2.177961 17 H 3.990686 2.939081 2.188799 2.363204 3.041292 18 H 4.317249 3.858518 2.183968 2.683851 2.350420 19 C 6.043351 5.790883 4.436152 5.312852 4.091089 20 H 6.937159 6.532643 5.160329 5.931382 4.904696 21 H 5.445438 5.350225 3.689585 4.464793 3.235594 22 C 6.687560 6.726577 5.402305 6.333501 4.831951 23 H 7.513926 7.413242 6.285225 7.252471 5.811281 24 H 7.277011 7.454396 5.897457 6.724708 5.201094 25 C 5.928109 6.247917 5.108464 6.102747 4.438107 26 H 5.318627 5.879805 4.525839 5.438013 3.694707 27 H 6.772230 7.213905 6.125371 7.104636 5.394188 28 C 5.313028 5.429395 4.819391 5.905564 4.410747 29 H 4.934670 5.304845 4.894940 5.953894 4.451600 30 H 6.237782 6.191703 5.779514 6.878237 5.459789 16 17 18 19 20 16 C 0.000000 17 H 1.107268 0.000000 18 H 1.109916 1.767603 0.000000 19 C 3.580168 4.434175 2.992326 0.000000 20 H 4.088589 4.751698 3.363392 1.104676 0.000000 21 H 2.995944 3.893999 2.236300 1.110037 1.771375 22 C 4.858123 5.819117 4.329574 1.547803 2.190690 23 H 5.607894 6.505644 5.138227 2.176479 2.485642 24 H 5.424135 6.366566 4.724530 2.180432 2.526614 25 C 4.964235 6.033723 4.683776 2.572927 3.523994 26 H 4.644589 5.743805 4.335933 2.869132 3.870524 27 H 6.060847 7.135335 5.768343 3.520335 4.347262 28 C 4.670434 5.690100 4.727265 3.039130 4.039808 29 H 5.068132 6.096144 5.265270 4.011493 5.060844 30 H 5.471369 6.421307 5.539324 3.519359 4.351657 21 22 23 24 25 21 H 0.000000 22 C 2.189166 0.000000 23 H 3.093354 1.106732 0.000000 24 H 2.491644 1.104995 1.770819 0.000000 25 C 2.876642 1.540146 2.174933 2.174993 0.000000 26 H 2.730134 2.173290 3.083756 2.473194 1.107281 27 H 3.877400 2.175875 2.476200 2.512183 1.104825 28 C 3.460928 2.573009 2.874292 3.519392 1.546661 29 H 4.241726 3.521818 3.892947 4.343293 2.191017 30 H 4.193117 2.916821 2.782538 3.909014 2.192237 26 27 28 29 30 26 H 0.000000 27 H 1.772093 0.000000 28 C 2.173426 2.180787 0.000000 29 H 2.456325 2.557997 1.105210 0.000000 30 H 3.089168 2.473962 1.107909 1.772142 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093811 -0.814771 -1.018781 2 6 0 1.105827 -0.846703 -0.994881 3 6 0 0.695966 0.557502 -0.687924 4 6 0 -0.646702 0.578976 -0.710913 5 1 0 -1.349835 -1.088061 -2.026184 6 1 0 1.344541 -1.119923 -2.008083 7 6 0 1.733406 1.519965 -0.229903 8 1 0 2.097418 2.137830 -1.073636 9 1 0 1.303774 2.227767 0.505739 10 6 0 2.906178 0.735736 0.401719 11 1 0 3.442030 1.381056 1.120008 12 1 0 3.637033 0.470733 -0.385822 13 6 0 2.431060 -0.548387 1.106879 14 1 0 3.281115 -1.027868 1.623346 15 1 0 1.698192 -0.278809 1.891748 16 6 0 1.780726 -1.557350 0.130488 17 1 0 2.547217 -2.255817 -0.257682 18 1 0 1.051250 -2.186909 0.681336 19 6 0 -1.798137 -1.460759 0.126617 20 1 0 -2.198902 -2.454614 -0.141619 21 1 0 -1.094637 -1.627040 0.969007 22 6 0 -2.945255 -0.524831 0.578116 23 1 0 -3.712508 -0.484460 -0.218469 24 1 0 -3.441377 -0.954110 1.467271 25 6 0 -2.462522 0.902538 0.896925 26 1 0 -1.809888 0.876219 1.791043 27 1 0 -3.328298 1.536604 1.159664 28 6 0 -1.682784 1.549987 -0.271398 29 1 0 -1.240475 2.511013 0.048416 30 1 0 -2.370360 1.784975 -1.107748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6749835 0.6820287 0.5927216 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08850 -1.05740 -0.97912 -0.96143 -0.93393 Alpha occ. eigenvalues -- -0.87311 -0.80868 -0.78456 -0.73809 -0.72102 Alpha occ. eigenvalues -- -0.68330 -0.61141 -0.60206 -0.58699 -0.55918 Alpha occ. eigenvalues -- -0.54925 -0.52321 -0.51715 -0.50966 -0.49581 Alpha occ. eigenvalues -- -0.48024 -0.46605 -0.46338 -0.45957 -0.44530 Alpha occ. eigenvalues -- -0.43258 -0.42895 -0.42584 -0.41329 -0.40234 Alpha occ. eigenvalues -- -0.38771 -0.32706 -0.28547 Alpha virt. eigenvalues -- 0.02201 0.06004 0.14929 0.15401 0.15709 Alpha virt. eigenvalues -- 0.15861 0.16245 0.16533 0.17050 0.17927 Alpha virt. eigenvalues -- 0.18399 0.18725 0.19925 0.20375 0.20944 Alpha virt. eigenvalues -- 0.21214 0.21464 0.21686 0.22373 0.22519 Alpha virt. eigenvalues -- 0.22622 0.22828 0.23367 0.23802 0.23908 Alpha virt. eigenvalues -- 0.24109 0.24156 0.24260 0.24267 0.24466 Alpha virt. eigenvalues -- 0.24594 0.25230 0.25337 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08850 -1.05740 -0.97912 -0.96143 -0.93393 1 1 C 1S 0.27139 -0.17069 0.16758 -0.23034 -0.15067 2 1PX 0.01777 0.06360 0.11008 0.01460 0.06541 3 1PY 0.06692 -0.02153 0.10914 0.06480 0.07831 4 1PZ 0.06557 -0.06007 -0.03192 -0.04688 -0.05521 5 2 C 1S 0.26846 0.17551 0.16837 -0.23043 0.13489 6 1PX -0.01952 0.06072 -0.10424 -0.01044 0.05815 7 1PY 0.06665 0.02013 0.11080 0.07222 -0.08519 8 1PZ 0.06300 0.06221 -0.03681 -0.04789 0.05838 9 3 C 1S 0.35756 0.14644 0.36831 0.08948 -0.09065 10 1PX -0.04390 0.12406 -0.16174 0.03682 -0.07954 11 1PY -0.04820 -0.00743 -0.05212 0.16939 -0.08092 12 1PZ 0.02077 0.02499 -0.04319 0.04540 -0.01854 13 4 C 1S 0.35937 -0.14065 0.37199 0.08297 0.08730 14 1PX 0.03996 0.12423 0.15703 -0.02726 -0.07838 15 1PY -0.05024 0.00256 -0.05758 0.16762 0.09172 16 1PZ 0.02513 -0.02481 -0.03771 0.04769 0.02804 17 5 H 1S 0.09316 -0.05964 0.06740 -0.09808 -0.06420 18 6 H 1S 0.09266 0.06026 0.07119 -0.09784 0.05449 19 7 C 1S 0.22805 0.25322 -0.00118 0.34145 -0.32322 20 1PX -0.02224 0.03324 -0.11535 0.00951 -0.03289 21 1PY -0.07199 -0.06977 -0.00814 0.00516 0.00002 22 1PZ 0.00311 0.01828 -0.05883 0.01252 -0.00434 23 8 H 1S 0.08276 0.09555 0.00129 0.15249 -0.14999 24 9 H 1S 0.09201 0.09189 0.00091 0.16177 -0.13725 25 10 C 1S 0.21002 0.30740 -0.25067 0.21252 -0.19001 26 1PX -0.05739 -0.06021 -0.00629 -0.03815 0.03478 27 1PY -0.02633 -0.03472 0.04972 0.08650 -0.10748 28 1PZ -0.00923 -0.00433 -0.03995 -0.03238 0.04820 29 11 H 1S 0.07525 0.11739 -0.11467 0.10314 -0.09425 30 12 H 1S 0.08707 0.12907 -0.10742 0.08312 -0.07675 31 13 C 1S 0.21653 0.30060 -0.29664 -0.08083 0.16350 32 1PX -0.02372 -0.01071 -0.02493 0.04511 -0.04049 33 1PY 0.01575 0.02771 -0.01646 0.11361 -0.12326 34 1PZ -0.05524 -0.06419 0.01826 0.02042 -0.01816 35 14 H 1S 0.07722 0.11557 -0.13802 -0.03965 0.08220 36 15 H 1S 0.09383 0.12313 -0.12066 -0.02921 0.06409 37 16 C 1S 0.22498 0.25078 -0.14522 -0.31211 0.34044 38 1PX -0.01526 0.02000 -0.06651 0.02958 0.00975 39 1PY 0.06816 0.07203 -0.01215 0.00220 -0.00173 40 1PZ -0.01018 0.00753 -0.07135 0.02462 0.00625 41 17 H 1S 0.08103 0.09924 -0.07242 -0.13639 0.15756 42 18 H 1S 0.09236 0.08697 -0.05913 -0.15096 0.14693 43 19 C 1S 0.23249 -0.24900 -0.14551 -0.29869 -0.34034 44 1PX 0.00976 0.03180 0.08675 -0.02179 0.02720 45 1PY 0.06807 -0.06971 -0.01224 0.00309 0.00213 46 1PZ -0.01985 0.00637 -0.05572 0.03470 0.01581 47 20 H 1S 0.08008 -0.09122 -0.06939 -0.13786 -0.16318 48 21 H 1S 0.10423 -0.09300 -0.05937 -0.13343 -0.13107 49 22 C 1S 0.21547 -0.29981 -0.30922 -0.07488 -0.16853 50 1PX 0.05758 -0.05803 -0.01112 -0.03453 -0.03328 51 1PY 0.01918 -0.03132 -0.02223 0.11152 0.12822 52 1PZ -0.01844 0.01523 -0.01740 0.03131 0.03025 53 23 H 1S 0.08858 -0.12555 -0.13060 -0.03061 -0.07244 54 24 H 1S 0.07793 -0.11477 -0.14206 -0.03559 -0.08245 55 25 C 1S 0.21625 -0.29757 -0.24566 0.21891 0.20305 56 1PX 0.02752 -0.01464 0.04454 0.03606 0.04627 57 1PY -0.03225 0.04267 0.05797 0.07942 0.10697 58 1PZ -0.04708 0.05221 -0.00610 -0.03960 -0.04390 59 26 H 1S 0.09243 -0.12100 -0.10079 0.09218 0.08481 60 27 H 1S 0.07695 -0.11469 -0.11400 0.10435 0.10029 61 28 C 1S 0.23276 -0.25009 0.00442 0.32700 0.33401 62 1PX 0.02637 0.02402 0.10618 0.00255 -0.01739 63 1PY -0.07214 0.06498 -0.01470 0.00906 0.00496 64 1PZ 0.01295 -0.03123 -0.06986 0.03261 0.02879 65 29 H 1S 0.08815 -0.08536 0.00843 0.16123 0.15119 66 30 H 1S 0.08931 -0.10405 -0.00600 0.13426 0.14460 6 7 8 9 10 O O O O O Eigenvalues -- -0.87311 -0.80868 -0.78456 -0.73809 -0.72102 1 1 C 1S -0.27899 0.01148 0.24504 0.27853 -0.23224 2 1PX 0.05857 -0.10235 0.01596 -0.02627 0.01683 3 1PY -0.03210 -0.13005 -0.03663 -0.05470 -0.16286 4 1PZ -0.02200 0.06270 -0.06531 -0.02597 0.13634 5 2 C 1S 0.29720 0.01574 0.31046 -0.19305 0.16889 6 1PX 0.05963 0.10486 0.01087 -0.06496 -0.01133 7 1PY 0.02427 -0.14950 -0.05841 0.01223 0.15142 8 1PZ 0.01397 0.05713 -0.09103 0.04887 -0.04487 9 3 C 1S 0.20622 -0.14228 -0.19189 0.00224 0.18793 10 1PX 0.14413 0.16135 0.09853 0.04189 0.08728 11 1PY -0.02810 0.12868 -0.20258 0.08618 -0.09751 12 1PZ -0.00787 0.05573 -0.07243 0.04977 -0.00819 13 4 C 1S -0.20229 -0.13205 -0.14866 -0.08291 -0.17632 14 1PX 0.15723 -0.16671 -0.13083 0.03344 0.14879 15 1PY 0.01776 0.12833 -0.15732 -0.16838 0.08956 16 1PZ 0.00667 0.05138 -0.05041 -0.00999 0.07531 17 5 H 1S -0.12515 0.00767 0.15766 0.16141 -0.16681 18 6 H 1S 0.13818 0.01441 0.20924 -0.13033 0.08164 19 7 C 1S 0.17037 0.27714 -0.08668 0.17986 -0.13457 20 1PX -0.08342 -0.00237 0.21358 -0.08295 -0.08776 21 1PY -0.01623 0.09024 -0.03129 0.07561 -0.13968 22 1PZ -0.07282 -0.02211 0.04332 -0.01664 -0.02700 23 8 H 1S 0.08552 0.16142 -0.02636 0.09774 -0.11391 24 9 H 1S 0.05906 0.15120 -0.08163 0.11971 -0.10278 25 10 C 1S -0.21805 -0.12329 0.30165 -0.19965 -0.03196 26 1PX -0.06755 -0.07213 0.10120 -0.11400 -0.02081 27 1PY 0.07232 0.12164 0.07603 0.00819 -0.11817 28 1PZ -0.09980 -0.10778 -0.05275 0.01153 0.05822 29 11 H 1S -0.12972 -0.07556 0.17133 -0.11726 -0.04013 30 12 H 1S -0.09161 -0.05388 0.18701 -0.14256 -0.03207 31 13 C 1S -0.28023 -0.22442 -0.23627 0.12040 0.12111 32 1PX -0.07658 -0.07987 0.06478 -0.06589 0.01442 33 1PY -0.06277 -0.09727 0.13817 -0.09511 0.08731 34 1PZ -0.05848 -0.07229 -0.09352 0.08051 0.05633 35 14 H 1S -0.15977 -0.13227 -0.13884 0.07199 0.05490 36 15 H 1S -0.12869 -0.11169 -0.15185 0.10258 0.08602 37 16 C 1S 0.13150 0.25833 -0.06838 0.02582 -0.21791 38 1PX -0.07649 -0.04008 -0.07259 0.02299 -0.03070 39 1PY -0.00885 -0.09834 0.01512 -0.02456 0.15512 40 1PZ -0.13310 -0.06643 -0.20465 0.14615 -0.01597 41 17 H 1S 0.05844 0.14800 -0.02307 -0.00087 -0.16770 42 18 H 1S 0.04895 0.14874 -0.06739 0.05605 -0.13378 43 19 C 1S -0.12909 0.24825 -0.06184 -0.01090 0.29366 44 1PX -0.09611 0.05580 0.10235 0.17737 0.06515 45 1PY 0.00607 -0.08311 0.01933 0.01435 -0.18170 46 1PZ 0.10466 -0.03250 -0.11102 -0.12755 0.10335 47 20 H 1S -0.05623 0.14738 -0.04358 -0.03202 0.20296 48 21 H 1S -0.04426 0.12730 -0.04317 0.00787 0.21695 49 22 C 1S 0.26947 -0.20180 -0.16604 -0.24535 -0.21210 50 1PX -0.06626 0.08682 0.03073 0.09319 0.13766 51 1PY 0.07211 -0.10080 0.11020 0.17390 -0.06910 52 1PZ 0.07666 -0.06890 -0.00361 0.04008 0.03173 53 23 H 1S 0.11654 -0.09759 -0.08204 -0.16329 -0.16990 54 24 H 1S 0.15724 -0.12310 -0.10985 -0.15835 -0.10295 55 25 C 1S 0.23176 -0.13851 0.18384 0.32716 0.10606 56 1PX -0.09517 0.09980 0.00001 -0.00894 0.08069 57 1PY -0.07423 0.10980 0.08188 0.08132 0.15292 58 1PZ 0.07633 -0.08540 0.01805 0.14716 0.05814 59 26 H 1S 0.10853 -0.06879 0.08764 0.21430 0.10621 60 27 H 1S 0.13311 -0.08349 0.11312 0.20257 0.07242 61 28 C 1S -0.18638 0.26892 0.00125 -0.22038 0.08479 62 1PX -0.07392 0.00450 -0.12661 -0.08912 -0.04680 63 1PY 0.02231 0.07922 -0.00450 -0.06216 0.12972 64 1PZ 0.08877 -0.03355 0.06954 0.16949 0.12275 65 29 H 1S -0.07293 0.15866 -0.02161 -0.12060 0.11440 66 30 H 1S -0.09099 0.14116 0.01587 -0.15061 0.01553 11 12 13 14 15 O O O O O Eigenvalues -- -0.68330 -0.61141 -0.60206 -0.58699 -0.55918 1 1 C 1S 0.18220 -0.09387 0.00011 -0.02241 0.07108 2 1PX -0.07015 0.07942 -0.05606 -0.09155 -0.14595 3 1PY -0.08368 0.15893 0.09051 0.05757 -0.13692 4 1PZ -0.18104 0.16306 0.18358 0.05677 -0.15800 5 2 C 1S 0.18546 0.21996 -0.05267 -0.01271 0.01420 6 1PX 0.01442 0.04000 0.02846 0.13873 0.14871 7 1PY 0.06982 -0.15424 0.13204 0.04776 -0.15437 8 1PZ -0.13455 -0.16404 0.30345 -0.17951 0.01982 9 3 C 1S -0.01787 -0.23199 0.02569 0.03627 -0.00231 10 1PX 0.25300 -0.03036 0.21239 0.13504 -0.00247 11 1PY -0.04195 -0.05708 -0.10957 0.11656 0.16754 12 1PZ -0.05636 0.00389 0.14999 -0.08691 0.16740 13 4 C 1S -0.21258 0.10913 -0.03301 0.04728 0.03289 14 1PX -0.13109 -0.20781 -0.18133 -0.12752 -0.01063 15 1PY -0.02059 -0.02897 -0.09538 0.05127 0.19342 16 1PZ -0.09023 0.06883 0.11098 -0.00104 0.12996 17 5 H 1S 0.22021 -0.18479 -0.12360 -0.04182 0.19002 18 6 H 1S 0.16425 0.24495 -0.23673 0.11833 0.04798 19 7 C 1S 0.10533 0.10314 -0.01651 0.02661 -0.03395 20 1PX -0.07244 0.05850 0.02606 -0.03003 -0.20391 21 1PY 0.00019 0.23177 -0.27226 -0.05302 -0.12780 22 1PZ -0.05593 0.12640 0.04844 -0.31055 0.21394 23 8 H 1S 0.06016 0.08434 -0.12851 0.14577 -0.22617 24 9 H 1S 0.04342 0.18690 -0.11328 -0.14321 0.08313 25 10 C 1S -0.20250 -0.09022 0.02483 -0.05702 0.03119 26 1PX -0.15993 -0.10386 -0.19994 0.10531 -0.12408 27 1PY -0.08400 0.10453 -0.07558 -0.22598 -0.11937 28 1PZ 0.03871 0.15278 -0.10566 -0.23355 0.13789 29 11 H 1S -0.15760 0.03092 -0.13019 -0.18712 -0.01252 30 12 H 1S -0.16248 -0.17316 -0.01829 0.17152 -0.08856 31 13 C 1S 0.20811 0.09117 -0.03090 0.06067 -0.00615 32 1PX -0.03531 -0.04530 -0.21970 0.26008 0.00394 33 1PY 0.00547 0.06489 0.09833 -0.16643 0.18207 34 1PZ 0.12295 0.20518 -0.17929 -0.13722 -0.12941 35 14 H 1S 0.11398 0.06542 -0.21493 0.17254 -0.09874 36 15 H 1S 0.16129 0.17000 0.01241 -0.18214 -0.03546 37 16 C 1S -0.17789 -0.10382 0.02315 -0.03679 0.01606 38 1PX 0.01760 -0.09377 -0.11624 0.34213 0.06679 39 1PY 0.16597 0.05050 0.22646 0.02455 0.07766 40 1PZ 0.00277 -0.09603 0.03931 -0.07356 -0.20919 41 17 H 1S -0.13931 -0.09000 -0.15065 0.15073 0.05545 42 18 H 1S -0.15292 -0.05368 -0.01350 -0.20454 -0.13351 43 19 C 1S -0.10169 0.00301 -0.02392 0.03548 -0.03851 44 1PX -0.08567 0.05965 0.04776 -0.02585 -0.13510 45 1PY 0.03487 0.13868 0.21124 0.11244 -0.00470 46 1PZ -0.16072 0.17210 -0.02242 -0.00311 -0.16495 47 20 H 1S -0.02281 -0.12341 -0.14762 -0.04474 0.04672 48 21 H 1S -0.16471 0.09573 -0.02286 -0.02202 -0.16448 49 22 C 1S 0.10249 0.00686 0.01477 -0.01907 0.01999 50 1PX -0.13270 0.17196 0.11535 0.16867 -0.00656 51 1PY -0.00913 0.01962 0.08804 0.04223 -0.07697 52 1PZ -0.10629 0.07347 -0.11296 -0.04034 0.02493 53 23 H 1S 0.15499 -0.11262 0.00824 -0.06819 -0.00259 54 24 H 1S 0.03372 -0.01417 -0.11246 -0.09436 0.04716 55 25 C 1S -0.10948 -0.00927 -0.01818 0.03514 0.00265 56 1PX -0.07659 0.15469 0.07237 0.11474 0.19407 57 1PY 0.02359 -0.15789 -0.10479 -0.10405 -0.04092 58 1PZ -0.14177 0.00480 -0.16060 -0.02077 0.17419 59 26 H 1S -0.15134 0.06123 -0.06547 0.04956 0.17583 60 27 H 1S -0.02593 -0.14543 -0.11342 -0.08875 -0.09350 61 28 C 1S 0.14181 -0.02965 0.01594 -0.03026 -0.02533 62 1PX -0.13528 0.11688 -0.06811 0.05192 0.31309 63 1PY 0.11250 -0.21131 -0.17592 -0.19090 -0.02407 64 1PZ -0.09263 0.00018 -0.00600 0.00274 0.15100 65 29 H 1S 0.07862 -0.10140 -0.11685 -0.11409 0.09290 66 30 H 1S 0.17760 -0.09475 0.01250 -0.06636 -0.22591 16 17 18 19 20 O O O O O Eigenvalues -- -0.54925 -0.52321 -0.51715 -0.50966 -0.49581 1 1 C 1S 0.08685 0.01700 0.12130 0.04348 0.06488 2 1PX 0.07853 -0.05022 0.01950 0.08536 -0.04035 3 1PY 0.06600 -0.09313 -0.06326 0.09407 -0.21952 4 1PZ -0.21301 0.03255 0.07552 0.20212 0.19553 5 2 C 1S -0.02093 0.03096 -0.04358 0.02377 0.06981 6 1PX -0.04475 -0.10535 -0.04701 0.00017 0.03927 7 1PY 0.06538 0.10573 0.03746 0.00698 -0.21447 8 1PZ 0.05221 0.00395 -0.01518 0.16035 0.12648 9 3 C 1S -0.08837 0.05818 0.10834 -0.13842 -0.03871 10 1PX 0.08617 0.02613 0.11338 -0.16605 -0.04050 11 1PY -0.07477 -0.10740 0.04651 -0.18928 0.15968 12 1PZ -0.06970 -0.03434 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0.17842 0.32137 49 22 C 1S 0.25390 -0.19780 -0.13321 -0.01842 -0.03162 50 1PX -0.15699 0.15473 0.06684 0.05882 0.08333 51 1PY -0.00697 0.08090 0.09694 -0.01092 -0.04791 52 1PZ 0.01638 0.09448 0.04595 0.04620 -0.00386 53 23 H 1S -0.23929 0.25624 0.14408 0.06523 0.05921 54 24 H 1S -0.21698 0.12340 0.10073 -0.00666 0.02667 55 25 C 1S -0.11097 -0.33077 -0.24356 -0.04183 0.02419 56 1PX 0.05708 -0.06563 -0.03244 -0.02778 -0.05000 57 1PY 0.03849 -0.10117 -0.08842 0.01209 -0.02112 58 1PZ -0.08299 -0.22569 -0.12609 -0.04948 0.05679 59 26 H 1S 0.10057 0.38162 0.25215 0.06841 -0.03070 60 27 H 1S 0.09958 0.23243 0.18271 0.00766 -0.03830 61 28 C 1S -0.19104 0.00863 0.17041 -0.08564 0.23731 62 1PX 0.01673 -0.00537 0.02596 0.01106 0.00884 63 1PY -0.08523 0.00469 0.07747 -0.05427 0.07198 64 1PZ 0.06659 0.10281 0.04941 0.03566 -0.04589 65 29 H 1S 0.14159 -0.03805 -0.18780 0.07746 -0.18210 66 30 H 1S 0.18411 0.04434 -0.08056 0.08534 -0.17305 66 V Eigenvalues -- 0.25337 1 1 C 1S -0.10018 2 1PX 0.11953 3 1PY 0.11974 4 1PZ 0.26793 5 2 C 1S 0.05241 6 1PX 0.09586 7 1PY -0.10555 8 1PZ -0.18120 9 3 C 1S 0.21598 10 1PX -0.28111 11 1PY -0.09964 12 1PZ 0.00650 13 4 C 1S -0.21971 14 1PX -0.28295 15 1PY 0.11436 16 1PZ -0.02863 17 5 H 1S 0.32355 18 6 H 1S -0.21679 19 7 C 1S 0.20892 20 1PX 0.03999 21 1PY 0.07074 22 1PZ -0.03821 23 8 H 1S -0.18155 24 9 H 1S -0.13305 25 10 C 1S -0.07503 26 1PX -0.00381 27 1PY -0.05579 28 1PZ 0.03109 29 11 H 1S 0.05487 30 12 H 1S 0.05802 31 13 C 1S -0.07070 32 1PX 0.01266 33 1PY 0.02949 34 1PZ -0.03356 35 14 H 1S 0.05133 36 15 H 1S 0.06188 37 16 C 1S 0.06337 38 1PX -0.05446 39 1PY -0.00361 40 1PZ 0.07508 41 17 H 1S 0.01164 42 18 H 1S -0.11088 43 19 C 1S -0.11514 44 1PX -0.09096 45 1PY -0.02150 46 1PZ -0.12569 47 20 H 1S -0.00328 48 21 H 1S 0.19274 49 22 C 1S 0.02216 50 1PX 0.03298 51 1PY -0.02062 52 1PZ 0.05471 53 23 H 1S 0.02759 54 24 H 1S -0.04336 55 25 C 1S -0.00777 56 1PX -0.01072 57 1PY 0.04542 58 1PZ -0.07072 59 26 H 1S 0.04821 60 27 H 1S -0.01390 61 28 C 1S 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0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.868226 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858836 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.266135 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871349 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856155 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.244927 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869396 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876994 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.241209 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867372 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.878057 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.261863 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.866267 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858623 Mulliken charges: 1 1 C -0.135882 2 C -0.124760 3 C -0.032071 4 C -0.045107 5 H 0.127603 6 H 0.127863 7 C -0.266599 8 H 0.139913 9 H 0.138556 10 C -0.241295 11 H 0.122106 12 H 0.131341 13 C -0.242454 14 H 0.120908 15 H 0.133800 16 C -0.268512 17 H 0.131774 18 H 0.141164 19 C -0.266135 20 H 0.128651 21 H 0.143845 22 C -0.244927 23 H 0.130604 24 H 0.123006 25 C -0.241209 26 H 0.132628 27 H 0.121943 28 C -0.261863 29 H 0.133733 30 H 0.141377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008279 2 C 0.003103 3 C -0.032071 4 C -0.045107 7 C 0.011869 10 C 0.012151 13 C 0.012255 16 C 0.004426 19 C 0.006361 22 C 0.008683 25 C 0.013361 28 C 0.013248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0104 Y= -0.0276 Z= 0.8398 Tot= 0.8404 N-N= 4.159434845051D+02 E-N=-7.482021486443D+02 KE=-4.353477191326D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.088505 -1.158131 2 O -1.057399 -1.126298 3 O -0.979116 -1.035109 4 O -0.961428 -1.029934 5 O -0.933931 -1.002488 6 O -0.873108 -0.936213 7 O -0.808683 -0.862465 8 O -0.784561 -0.838844 9 O -0.738087 -0.802878 10 O -0.721016 -0.782691 11 O -0.683304 -0.745983 12 O -0.611413 -0.664302 13 O -0.602064 -0.637478 14 O -0.586989 -0.629738 15 O -0.559181 -0.598507 16 O -0.549252 -0.592814 17 O -0.523205 -0.567141 18 O -0.517146 -0.568949 19 O -0.509660 -0.552144 20 O -0.495814 -0.519527 21 O -0.480235 -0.522965 22 O -0.466055 -0.502036 23 O -0.463384 -0.495205 24 O -0.459565 -0.490487 25 O -0.445302 -0.503926 26 O -0.432578 -0.480785 27 O -0.428949 -0.471646 28 O -0.425837 -0.483888 29 O -0.413288 -0.482490 30 O -0.402337 -0.459082 31 O -0.387715 -0.436828 32 O -0.327063 -0.406002 33 O -0.285471 -0.380411 34 V 0.022006 -0.323683 35 V 0.060037 -0.301490 36 V 0.149286 -0.226028 37 V 0.154005 -0.217350 38 V 0.157093 -0.218225 39 V 0.158609 -0.216936 40 V 0.162445 -0.208455 41 V 0.165329 -0.235171 42 V 0.170502 -0.235378 43 V 0.179271 -0.217515 44 V 0.183992 -0.225155 45 V 0.187245 -0.243993 46 V 0.199249 -0.244415 47 V 0.203747 -0.248110 48 V 0.209438 -0.263861 49 V 0.212141 -0.257428 50 V 0.214644 -0.268801 51 V 0.216858 -0.249184 52 V 0.223733 -0.251127 53 V 0.225186 -0.255335 54 V 0.226218 -0.252506 55 V 0.228277 -0.249355 56 V 0.233673 -0.238194 57 V 0.238020 -0.274215 58 V 0.239076 -0.277320 59 V 0.241090 -0.271914 60 V 0.241557 -0.267442 61 V 0.242604 -0.267886 62 V 0.242668 -0.267937 63 V 0.244664 -0.273765 64 V 0.245943 -0.259342 65 V 0.252302 -0.251946 66 V 0.253369 -0.230502 Total kinetic energy from orbitals=-4.353477191326D+01 1|1| IMPERIAL COLLEGE-DESKTOP-GQF47D5|FOpt|RPM6|ZDO|C12H18|BHTTH|23-Ma r-2018|0||# opt=modredundant freq pm6 geom=connectivity integral=grid= ultrafine gfprint pop=full||Title Card Required||0,1|C,-1.0943835551,- 0.8834401606,-1.0375035916|C,1.1052419038,-0.9155655428,-1.0127127717| C,0.6953183794,0.4877348891,-0.7017308517|C,-0.6473379706,0.5093528715 ,-0.7252587644|H,-1.349970346,-1.1536950101,-2.0458363496|H,1.34439598 82,-1.1857608607,-2.0266217548|C,1.7326051619,1.4487631241,-0.24036124 01|H,2.0970298447,2.0691343475,-1.0820746867|H,1.3026815191,2.15438086 09,0.4972064161|C,2.9050512596,0.6625795583,0.3894337179|H,3.440615178 4,1.3057138105,1.1098939193|H,3.6362448126,0.3998979198,-0.3985703049| C,2.42954639,-0.6236253435,1.0905272962|H,3.2793438786,-1.1046995864,1 .605936267|H,1.696341038,-0.3563609914,1.875871245|C,1.7795962327,-1.6 296208243,0.1108239473|H,2.5462242071,-2.3269639254,-0.2790943895|H,1. 0498393354,-2.2607882527,0.6594549244|C,-1.7992591308,-1.5328200556,0. 1056360494|H,-2.1999571927,-2.525843973,-0.1657573443|H,-1.096146252,- 1.7016647613,0.9478396752|C,-2.9465286817,-0.5981857458,0.5594244285|H ,-3.713422166,-0.5553850147,-0.2373808679|H,-3.4430733109,-1.030101422 ,1.4470648716|C,-2.4638620386,0.8281937779,0.882726751|H,-1.8116311554 ,0.799158552,1.7770549183|H,-3.3297210473,1.4615172459,1.1469769507|C, -1.6835641561,1.4790989777,-0.2832996455|H,-1.2413470092,2.4391372607, 0.0395923271|H,-2.370752187,1.7166319345,-1.1192500121||Version=EM64W- G09RevD.01|State=1-A|HF=0.0733836|RMSD=6.517e-009|RMSF=9.663e-003|Dipo le=0.003934,-0.0118434,0.3303871|PG=C01 [X(C12H18)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 02:16:50 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0943835551,-0.8834401606,-1.0375035916 C,0,1.1052419038,-0.9155655428,-1.0127127717 C,0,0.6953183794,0.4877348891,-0.7017308517 C,0,-0.6473379706,0.5093528715,-0.7252587644 H,0,-1.349970346,-1.1536950101,-2.0458363496 H,0,1.3443959882,-1.1857608607,-2.0266217548 C,0,1.7326051619,1.4487631241,-0.2403612401 H,0,2.0970298447,2.0691343475,-1.0820746867 H,0,1.3026815191,2.1543808609,0.4972064161 C,0,2.9050512596,0.6625795583,0.3894337179 H,0,3.4406151784,1.3057138105,1.1098939193 H,0,3.6362448126,0.3998979198,-0.3985703049 C,0,2.42954639,-0.6236253435,1.0905272962 H,0,3.2793438786,-1.1046995864,1.605936267 H,0,1.696341038,-0.3563609914,1.875871245 C,0,1.7795962327,-1.6296208243,0.1108239473 H,0,2.5462242071,-2.3269639254,-0.2790943895 H,0,1.0498393354,-2.2607882527,0.6594549244 C,0,-1.7992591308,-1.5328200556,0.1056360494 H,0,-2.1999571927,-2.525843973,-0.1657573443 H,0,-1.096146252,-1.7016647613,0.9478396752 C,0,-2.9465286817,-0.5981857458,0.5594244285 H,0,-3.713422166,-0.5553850147,-0.2373808679 H,0,-3.4430733109,-1.030101422,1.4470648716 C,0,-2.4638620386,0.8281937779,0.882726751 H,0,-1.8116311554,0.799158552,1.7770549183 H,0,-3.3297210473,1.4615172459,1.1469769507 C,0,-1.6835641561,1.4790989777,-0.2832996455 H,0,-1.2413470092,2.4391372607,0.0395923271 H,0,-2.370752187,1.7166319345,-1.1192500121 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 frozen, calculate D2E/DX2 analyt! ! R2 R(1,4) 1.4957 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0748 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4917 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4947 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0762 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.4923 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.343 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4874 calculate D2E/DX2 analytically ! ! R10 R(4,28) 1.4864 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1073 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.1076 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.5458 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.1043 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.1066 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.5401 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1042 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1072 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5473 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1073 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1099 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.1047 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.11 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.5478 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1067 calculate D2E/DX2 analytically ! ! R26 R(22,24) 1.105 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.5401 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.1073 calculate D2E/DX2 analytically ! ! R29 R(25,27) 1.1048 calculate D2E/DX2 analytically ! ! R30 R(25,28) 1.5467 calculate D2E/DX2 analytically ! ! R31 R(28,29) 1.1052 calculate D2E/DX2 analytically ! ! R32 R(28,30) 1.1079 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.0717 calculate D2E/DX2 analytically ! ! A2 A(4,1,19) 112.7437 calculate D2E/DX2 analytically ! ! A3 A(5,1,19) 119.8095 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 119.5171 calculate D2E/DX2 analytically ! ! A5 A(3,2,16) 114.6159 calculate D2E/DX2 analytically ! ! A6 A(6,2,16) 119.259 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 106.5977 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.6783 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 133.8055 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 106.7062 calculate D2E/DX2 analytically ! ! A11 A(1,4,28) 117.4652 calculate D2E/DX2 analytically ! ! A12 A(3,4,28) 134.605 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 110.8369 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 110.3335 calculate D2E/DX2 analytically ! ! A15 A(3,7,10) 109.0698 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.0825 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.1836 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 110.3114 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.7221 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 109.3766 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 112.0891 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 106.4014 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 109.8229 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.2639 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 109.7991 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 109.0123 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 112.6077 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 106.4837 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.6062 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.1408 calculate D2E/DX2 analytically ! ! A31 A(2,16,13) 110.8189 calculate D2E/DX2 analytically ! ! A32 A(2,16,17) 110.4318 calculate D2E/DX2 analytically ! ! A33 A(2,16,18) 110.3126 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 109.9739 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 109.446 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 105.7326 calculate D2E/DX2 analytically ! ! A37 A(1,19,20) 111.9902 calculate D2E/DX2 analytically ! ! A38 A(1,19,21) 110.385 calculate D2E/DX2 analytically ! ! A39 A(1,19,22) 108.1826 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 106.2258 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 110.2415 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 109.8104 calculate D2E/DX2 analytically ! ! A43 A(19,22,23) 109.0197 calculate D2E/DX2 analytically ! ! A44 A(19,22,24) 109.4245 calculate D2E/DX2 analytically ! ! A45 A(19,22,25) 112.8607 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 106.3844 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 109.419 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 109.5241 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 109.2602 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 109.6025 calculate D2E/DX2 analytically ! ! A51 A(22,25,28) 112.9302 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 106.4683 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 108.8306 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 109.5395 calculate D2E/DX2 analytically ! ! A55 A(4,28,25) 107.5356 calculate D2E/DX2 analytically ! ! A56 A(4,28,29) 112.0018 calculate D2E/DX2 analytically ! ! A57 A(4,28,30) 110.3603 calculate D2E/DX2 analytically ! ! A58 A(25,28,29) 110.3146 calculate D2E/DX2 analytically ! ! A59 A(25,28,30) 110.2517 calculate D2E/DX2 analytically ! ! A60 A(29,28,30) 106.4023 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -97.3534 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,28) 93.4431 calculate D2E/DX2 analytically ! ! D3 D(19,1,4,3) 112.6956 calculate D2E/DX2 analytically ! ! D4 D(19,1,4,28) -56.5079 calculate D2E/DX2 analytically ! ! D5 D(4,1,19,20) 175.078 calculate D2E/DX2 analytically ! ! D6 D(4,1,19,21) -66.7876 calculate D2E/DX2 analytically ! ! D7 D(4,1,19,22) 53.3849 calculate D2E/DX2 analytically ! ! D8 D(5,1,19,20) 25.0398 calculate D2E/DX2 analytically ! ! D9 D(5,1,19,21) 143.1743 calculate D2E/DX2 analytically ! ! D10 D(5,1,19,22) -96.6533 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 94.7432 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) -94.7362 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) -113.9499 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,7) 56.5707 calculate D2E/DX2 analytically ! ! D15 D(3,2,16,13) -24.2171 calculate D2E/DX2 analytically ! ! D16 D(3,2,16,17) -146.3334 calculate D2E/DX2 analytically ! ! D17 D(3,2,16,18) 97.1515 calculate D2E/DX2 analytically ! ! D18 D(6,2,16,13) 127.1692 calculate D2E/DX2 analytically ! ! D19 D(6,2,16,17) 5.0529 calculate D2E/DX2 analytically ! ! D20 D(6,2,16,18) -111.4622 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) 0.5655 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,28) 167.0651 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -167.8854 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,28) -1.3857 calculate D2E/DX2 analytically ! ! D25 D(2,3,7,8) 97.4902 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,9) -145.3066 calculate D2E/DX2 analytically ! ! D27 D(2,3,7,10) -23.9884 calculate D2E/DX2 analytically ! ! D28 D(4,3,7,8) -95.1421 calculate D2E/DX2 analytically ! ! D29 D(4,3,7,9) 22.061 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,10) 143.3792 calculate D2E/DX2 analytically ! ! D31 D(1,4,28,25) 51.7105 calculate D2E/DX2 analytically ! ! D32 D(1,4,28,29) 173.0675 calculate D2E/DX2 analytically ! ! D33 D(1,4,28,30) -68.5856 calculate D2E/DX2 analytically ! ! D34 D(3,4,28,25) -113.6936 calculate D2E/DX2 analytically ! ! D35 D(3,4,28,29) 7.6634 calculate D2E/DX2 analytically ! ! D36 D(3,4,28,30) 126.0103 calculate D2E/DX2 analytically ! ! D37 D(3,7,10,11) -155.042 calculate D2E/DX2 analytically ! ! D38 D(3,7,10,12) 88.5955 calculate D2E/DX2 analytically ! ! D39 D(3,7,10,13) -32.7477 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,11) 83.0833 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,12) -33.2792 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,13) -154.6225 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -33.7104 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) -150.0729 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,13) 88.5839 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) -174.7316 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,15) -58.4351 calculate D2E/DX2 analytically ! ! D48 D(7,10,13,16) 62.8408 calculate D2E/DX2 analytically ! ! D49 D(11,10,13,14) -52.4947 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,15) 63.8018 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,16) -174.9223 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,14) 63.8604 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,15) -179.8431 calculate D2E/DX2 analytically ! ! D54 D(12,10,13,16) -58.5672 calculate D2E/DX2 analytically ! ! D55 D(10,13,16,2) -31.0245 calculate D2E/DX2 analytically ! ! D56 D(10,13,16,17) 91.3589 calculate D2E/DX2 analytically ! ! D57 D(10,13,16,18) -152.902 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,2) -153.5606 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -31.1773 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 84.5619 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,2) 90.1782 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) -147.4384 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) -31.6993 calculate D2E/DX2 analytically ! ! D64 D(1,19,22,23) 67.5626 calculate D2E/DX2 analytically ! ! D65 D(1,19,22,24) -176.4651 calculate D2E/DX2 analytically ! ! D66 D(1,19,22,25) -54.2394 calculate D2E/DX2 analytically ! ! D67 D(20,19,22,23) -55.2017 calculate D2E/DX2 analytically ! ! D68 D(20,19,22,24) 60.7705 calculate D2E/DX2 analytically ! ! D69 D(20,19,22,25) -177.0037 calculate D2E/DX2 analytically ! ! D70 D(21,19,22,23) -171.9058 calculate D2E/DX2 analytically ! ! D71 D(21,19,22,24) -55.9336 calculate D2E/DX2 analytically ! ! D72 D(21,19,22,25) 66.2922 calculate D2E/DX2 analytically ! ! D73 D(19,22,25,26) -66.7202 calculate D2E/DX2 analytically ! ! D74 D(19,22,25,27) 176.9712 calculate D2E/DX2 analytically ! ! D75 D(19,22,25,28) 54.549 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) 171.7033 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) 55.3947 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,28) -67.0275 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) 55.4496 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) -60.859 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,28) 176.7188 calculate D2E/DX2 analytically ! ! D82 D(22,25,28,4) -49.9103 calculate D2E/DX2 analytically ! ! D83 D(22,25,28,29) -172.3172 calculate D2E/DX2 analytically ! ! D84 D(22,25,28,30) 70.4545 calculate D2E/DX2 analytically ! ! D85 D(26,25,28,4) 71.6019 calculate D2E/DX2 analytically ! ! D86 D(26,25,28,29) -50.805 calculate D2E/DX2 analytically ! ! D87 D(26,25,28,30) -168.0333 calculate D2E/DX2 analytically ! ! D88 D(27,25,28,4) -172.3677 calculate D2E/DX2 analytically ! ! D89 D(27,25,28,29) 65.2254 calculate D2E/DX2 analytically ! ! D90 D(27,25,28,30) -52.0029 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094384 -0.883440 -1.037504 2 6 0 1.105242 -0.915566 -1.012713 3 6 0 0.695318 0.487735 -0.701731 4 6 0 -0.647338 0.509353 -0.725259 5 1 0 -1.349970 -1.153695 -2.045836 6 1 0 1.344396 -1.185761 -2.026622 7 6 0 1.732605 1.448763 -0.240361 8 1 0 2.097030 2.069134 -1.082075 9 1 0 1.302682 2.154381 0.497206 10 6 0 2.905051 0.662580 0.389434 11 1 0 3.440615 1.305714 1.109894 12 1 0 3.636245 0.399898 -0.398570 13 6 0 2.429546 -0.623625 1.090527 14 1 0 3.279344 -1.104700 1.605936 15 1 0 1.696341 -0.356361 1.875871 16 6 0 1.779596 -1.629621 0.110824 17 1 0 2.546224 -2.326964 -0.279094 18 1 0 1.049839 -2.260788 0.659455 19 6 0 -1.799259 -1.532820 0.105636 20 1 0 -2.199957 -2.525844 -0.165757 21 1 0 -1.096146 -1.701665 0.947840 22 6 0 -2.946529 -0.598186 0.559424 23 1 0 -3.713422 -0.555385 -0.237381 24 1 0 -3.443073 -1.030101 1.447065 25 6 0 -2.463862 0.828194 0.882727 26 1 0 -1.811631 0.799159 1.777055 27 1 0 -3.329721 1.461517 1.146977 28 6 0 -1.683564 1.479099 -0.283300 29 1 0 -1.241347 2.439137 0.039592 30 1 0 -2.370752 1.716632 -1.119250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.279451 1.494657 0.000000 4 C 1.495734 2.276963 1.343036 0.000000 5 H 1.074755 2.674344 2.946883 2.236816 0.000000 6 H 2.649037 1.076202 2.230970 2.921294 2.694626 7 C 3.750530 2.565183 1.487414 2.604179 4.419819 8 H 4.347965 3.145932 2.147156 3.176758 4.816355 9 H 4.162885 3.426866 2.141039 2.828978 4.944390 10 C 4.519049 2.774143 2.470654 3.726324 5.228250 11 H 5.474479 3.859211 3.389355 4.551191 6.241557 12 H 4.943080 2.917806 2.957815 4.297416 5.476265 13 C 4.124815 2.502525 2.730359 3.748058 4.939888 14 H 5.115293 3.408785 3.812921 4.843394 5.896473 15 H 4.068625 3.001004 2.891120 3.606684 5.029468 16 C 3.183583 1.492301 2.513782 3.341295 3.830388 17 H 3.989106 2.146316 3.395144 4.294484 4.436020 18 H 3.061772 2.146821 3.087538 3.531505 3.781976 19 C 1.491748 3.172985 3.310196 2.487525 2.230343 20 H 2.163267 3.772886 4.213258 3.454864 2.477896 21 H 2.147343 3.050873 3.274737 2.808787 3.053980 22 C 2.462111 4.357659 4.004096 2.857154 3.105636 23 H 2.758112 4.893914 4.554197 3.282158 3.035521 24 H 3.422124 5.172117 4.903819 3.860705 4.073907 25 C 2.914180 4.401351 3.550611 2.446842 3.707441 26 H 3.356683 4.385343 3.539231 2.775093 4.317553 27 H 3.907367 5.475735 4.535076 3.406914 4.577423 28 C 2.549029 3.747519 2.610933 1.486439 3.185816 29 H 3.495891 4.227039 2.847491 2.159146 4.155629 30 H 2.897615 4.361462 3.329459 2.140773 3.184232 6 7 8 9 10 6 H 0.000000 7 C 3.206579 0.000000 8 H 3.471739 1.107315 0.000000 9 H 4.186645 1.107581 1.769855 0.000000 10 C 3.418966 1.545754 2.190121 2.191957 0.000000 11 H 4.520986 2.181960 2.681932 2.380416 1.104316 12 H 3.227605 2.179218 2.371226 3.053874 1.106615 13 C 3.348159 2.559646 3.475877 3.056006 1.540117 14 H 4.116561 3.510183 4.323944 3.969645 2.177900 15 H 4.005149 2.781767 3.846170 2.891282 2.169958 16 C 2.226002 3.098707 3.899303 3.833459 2.568746 17 H 2.408441 3.862589 4.491351 4.715028 3.084324 18 H 2.908170 3.877707 4.783070 4.425378 3.472867 19 C 3.814386 4.635042 5.437444 4.834337 5.199121 20 H 4.221502 5.591790 6.357481 5.883239 6.044451 21 H 3.881987 4.397596 5.341896 4.563610 4.680924 22 C 5.044295 5.169521 5.936885 5.063228 5.988273 23 H 5.401878 5.803088 6.431404 5.748369 6.758737 24 H 5.916975 5.981624 6.833341 5.793561 6.654505 25 C 5.198380 4.388254 5.118800 4.011764 5.394070 26 H 5.326196 4.129596 5.006505 3.629543 4.918459 27 H 6.239165 5.249001 5.898092 4.728786 6.331237 28 C 4.394223 3.416574 3.908846 3.159566 4.708998 29 H 4.908686 3.147000 3.541158 2.600496 4.524507 30 H 4.800993 4.204966 4.481821 4.037161 5.587598 11 12 13 14 15 11 H 0.000000 12 H 1.770378 0.000000 13 C 2.178299 2.172817 0.000000 14 H 2.466203 2.531647 1.104190 0.000000 15 H 2.528182 3.083543 1.107152 1.771658 0.000000 16 C 3.517572 2.797423 1.547346 2.181776 2.177961 17 H 3.990686 2.939081 2.188799 2.363204 3.041292 18 H 4.317249 3.858518 2.183968 2.683851 2.350420 19 C 6.043351 5.790883 4.436152 5.312852 4.091089 20 H 6.937159 6.532643 5.160329 5.931382 4.904696 21 H 5.445438 5.350225 3.689585 4.464793 3.235594 22 C 6.687560 6.726577 5.402305 6.333501 4.831951 23 H 7.513926 7.413242 6.285225 7.252471 5.811281 24 H 7.277011 7.454396 5.897457 6.724708 5.201094 25 C 5.928109 6.247917 5.108464 6.102747 4.438107 26 H 5.318627 5.879805 4.525839 5.438013 3.694707 27 H 6.772230 7.213905 6.125371 7.104636 5.394188 28 C 5.313028 5.429395 4.819391 5.905564 4.410747 29 H 4.934670 5.304845 4.894940 5.953894 4.451600 30 H 6.237782 6.191703 5.779514 6.878237 5.459789 16 17 18 19 20 16 C 0.000000 17 H 1.107268 0.000000 18 H 1.109916 1.767603 0.000000 19 C 3.580168 4.434175 2.992326 0.000000 20 H 4.088589 4.751698 3.363392 1.104676 0.000000 21 H 2.995944 3.893999 2.236300 1.110037 1.771375 22 C 4.858123 5.819117 4.329574 1.547803 2.190690 23 H 5.607894 6.505644 5.138227 2.176479 2.485642 24 H 5.424135 6.366566 4.724530 2.180432 2.526614 25 C 4.964235 6.033723 4.683776 2.572927 3.523994 26 H 4.644589 5.743805 4.335933 2.869132 3.870524 27 H 6.060847 7.135335 5.768343 3.520335 4.347262 28 C 4.670434 5.690100 4.727265 3.039130 4.039808 29 H 5.068132 6.096144 5.265270 4.011493 5.060844 30 H 5.471369 6.421307 5.539324 3.519359 4.351657 21 22 23 24 25 21 H 0.000000 22 C 2.189166 0.000000 23 H 3.093354 1.106732 0.000000 24 H 2.491644 1.104995 1.770819 0.000000 25 C 2.876642 1.540146 2.174933 2.174993 0.000000 26 H 2.730134 2.173290 3.083756 2.473194 1.107281 27 H 3.877400 2.175875 2.476200 2.512183 1.104825 28 C 3.460928 2.573009 2.874292 3.519392 1.546661 29 H 4.241726 3.521818 3.892947 4.343293 2.191017 30 H 4.193117 2.916821 2.782538 3.909014 2.192237 26 27 28 29 30 26 H 0.000000 27 H 1.772093 0.000000 28 C 2.173426 2.180787 0.000000 29 H 2.456325 2.557997 1.105210 0.000000 30 H 3.089168 2.473962 1.107909 1.772142 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093811 -0.814771 -1.018781 2 6 0 1.105827 -0.846703 -0.994881 3 6 0 0.695966 0.557502 -0.687924 4 6 0 -0.646702 0.578976 -0.710913 5 1 0 -1.349835 -1.088061 -2.026184 6 1 0 1.344541 -1.119923 -2.008083 7 6 0 1.733406 1.519965 -0.229903 8 1 0 2.097418 2.137830 -1.073636 9 1 0 1.303774 2.227767 0.505739 10 6 0 2.906178 0.735736 0.401719 11 1 0 3.442030 1.381056 1.120008 12 1 0 3.637033 0.470733 -0.385822 13 6 0 2.431060 -0.548387 1.106879 14 1 0 3.281115 -1.027868 1.623346 15 1 0 1.698192 -0.278809 1.891748 16 6 0 1.780726 -1.557350 0.130488 17 1 0 2.547217 -2.255817 -0.257682 18 1 0 1.051250 -2.186909 0.681336 19 6 0 -1.798137 -1.460759 0.126617 20 1 0 -2.198902 -2.454614 -0.141619 21 1 0 -1.094637 -1.627040 0.969007 22 6 0 -2.945255 -0.524831 0.578116 23 1 0 -3.712508 -0.484460 -0.218469 24 1 0 -3.441377 -0.954110 1.467271 25 6 0 -2.462522 0.902538 0.896925 26 1 0 -1.809888 0.876219 1.791043 27 1 0 -3.328298 1.536604 1.159664 28 6 0 -1.682784 1.549987 -0.271398 29 1 0 -1.240475 2.511013 0.048416 30 1 0 -2.370360 1.784975 -1.107748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6749835 0.6820287 0.5927216 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.067002813662 -1.539693723730 -1.925216599415 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.089710870412 -1.600036149427 -1.880053461814 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.315184405705 1.053525212123 -1.299987327106 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.222090350875 1.094106446711 -1.343431585648 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.550818776165 -2.056137459056 -3.828932741867 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 2.540814837174 -2.116348361378 -3.794727245070 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 3.275662735177 2.872317010670 -0.434453517781 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 3.963546489254 4.039912408539 -2.028877730284 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 2.463776527400 4.209869650119 0.955708456437 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 5.491881188046 1.390339812094 0.759139836955 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 6.504493909890 2.609818169775 2.116508256173 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 6.872995736062 0.889556428774 -0.729097486426 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 4.594036856108 -1.036301211752 2.091698421649 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 6.200408845515 -1.942388949531 3.067679926318 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 3.209117822493 -0.526873068919 3.574884702945 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 3.365083637108 -2.942965154942 0.246586366552 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 4.813542777355 -4.262877180174 -0.486949208699 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 1.986574647980 -4.132660027200 1.287538685553 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C19 Shell 19 SP 6 bf 43 - 46 -3.397986727327 -2.760434562922 0.239271176837 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 47 - 47 -4.155322338104 -4.638547819927 -0.267620182112 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -2.068563986404 -3.074660343580 1.831157939728 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 49 - 52 -5.565724830926 -0.991786271712 1.092481830051 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 53 - 53 -7.015623712314 -0.915497355616 -0.412846759799 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H24 Shell 24 S 6 bf 54 - 54 -6.503259877187 -1.803007236885 2.772739603205 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C25 Shell 25 SP 6 bf 55 - 58 -4.653492471817 1.705549169554 1.694941892510 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H26 Shell 26 S 6 bf 59 - 59 -3.420193202515 1.655813910354 3.384580469342 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H27 Shell 27 S 6 bf 60 - 60 -6.289570956100 2.903760099807 2.191447068638 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C28 Shell 28 SP 6 bf 61 - 64 -3.180000642019 2.929050466292 -0.512868025555 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H29 Shell 29 S 6 bf 65 - 65 -2.344158197373 4.745126176530 0.091492728531 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H30 Shell 30 S 6 bf 66 - 66 -4.479331682542 3.373114700610 -2.093340526019 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9434845051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "C:\Users\bhtth\OneDrive\Classwork\Year 3 TS Lab\Part 4 Extension\Diene TS Preopt PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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(RPM6) = 0.733836228839E-01 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=2.49D-01 Max=5.26D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=6.08D-02 Max=4.63D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=1.36D-02 Max=2.44D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=2.55D-03 Max=4.35D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=4.09D-04 Max=4.22D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=7.06D-05 Max=3.92D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=9.36D-06 Max=6.07D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 93 RMS=1.31D-06 Max=1.97D-05 NDo= 93 LinEq1: Iter= 8 NonCon= 17 RMS=2.55D-07 Max=3.64D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=4.31D-08 Max=5.15D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 0 RMS=5.86D-09 Max=5.35D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 95.93 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08850 -1.05740 -0.97912 -0.96143 -0.93393 Alpha occ. eigenvalues -- -0.87311 -0.80868 -0.78456 -0.73809 -0.72102 Alpha occ. eigenvalues -- -0.68330 -0.61141 -0.60206 -0.58699 -0.55918 Alpha occ. eigenvalues -- -0.54925 -0.52321 -0.51715 -0.50966 -0.49581 Alpha occ. eigenvalues -- -0.48024 -0.46605 -0.46338 -0.45957 -0.44530 Alpha occ. eigenvalues -- -0.43258 -0.42895 -0.42584 -0.41329 -0.40234 Alpha occ. eigenvalues -- -0.38771 -0.32706 -0.28547 Alpha virt. eigenvalues -- 0.02201 0.06004 0.14929 0.15401 0.15709 Alpha virt. eigenvalues -- 0.15861 0.16245 0.16533 0.17050 0.17927 Alpha virt. eigenvalues -- 0.18399 0.18725 0.19925 0.20375 0.20944 Alpha virt. eigenvalues -- 0.21214 0.21464 0.21686 0.22373 0.22519 Alpha virt. eigenvalues -- 0.22622 0.22828 0.23367 0.23802 0.23908 Alpha virt. eigenvalues -- 0.24109 0.24156 0.24260 0.24267 0.24466 Alpha virt. eigenvalues -- 0.24594 0.25230 0.25337 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08850 -1.05740 -0.97912 -0.96143 -0.93393 1 1 C 1S 0.27139 -0.17069 0.16758 -0.23034 -0.15067 2 1PX 0.01777 0.06360 0.11008 0.01460 0.06541 3 1PY 0.06692 -0.02153 0.10914 0.06480 0.07831 4 1PZ 0.06557 -0.06007 -0.03192 -0.04688 -0.05521 5 2 C 1S 0.26846 0.17551 0.16837 -0.23043 0.13489 6 1PX -0.01952 0.06072 -0.10424 -0.01044 0.05815 7 1PY 0.06665 0.02013 0.11080 0.07222 -0.08519 8 1PZ 0.06300 0.06221 -0.03681 -0.04789 0.05838 9 3 C 1S 0.35756 0.14644 0.36831 0.08948 -0.09065 10 1PX -0.04390 0.12406 -0.16174 0.03682 -0.07954 11 1PY -0.04820 -0.00743 -0.05212 0.16939 -0.08092 12 1PZ 0.02077 0.02499 -0.04319 0.04540 -0.01854 13 4 C 1S 0.35937 -0.14065 0.37199 0.08297 0.08730 14 1PX 0.03996 0.12423 0.15703 -0.02726 -0.07838 15 1PY -0.05024 0.00256 -0.05758 0.16762 0.09172 16 1PZ 0.02513 -0.02481 -0.03771 0.04769 0.02804 17 5 H 1S 0.09316 -0.05964 0.06740 -0.09808 -0.06420 18 6 H 1S 0.09266 0.06026 0.07119 -0.09784 0.05449 19 7 C 1S 0.22805 0.25322 -0.00118 0.34145 -0.32322 20 1PX -0.02224 0.03324 -0.11535 0.00951 -0.03289 21 1PY -0.07199 -0.06977 -0.00814 0.00516 0.00002 22 1PZ 0.00311 0.01828 -0.05883 0.01252 -0.00434 23 8 H 1S 0.08276 0.09555 0.00129 0.15249 -0.14999 24 9 H 1S 0.09201 0.09189 0.00091 0.16177 -0.13725 25 10 C 1S 0.21002 0.30740 -0.25067 0.21252 -0.19001 26 1PX -0.05739 -0.06021 -0.00629 -0.03815 0.03478 27 1PY -0.02633 -0.03472 0.04972 0.08650 -0.10748 28 1PZ -0.00923 -0.00433 -0.03995 -0.03238 0.04820 29 11 H 1S 0.07525 0.11739 -0.11467 0.10314 -0.09425 30 12 H 1S 0.08707 0.12907 -0.10742 0.08312 -0.07675 31 13 C 1S 0.21653 0.30060 -0.29664 -0.08083 0.16350 32 1PX -0.02372 -0.01071 -0.02493 0.04511 -0.04049 33 1PY 0.01575 0.02771 -0.01646 0.11361 -0.12326 34 1PZ -0.05524 -0.06419 0.01826 0.02042 -0.01816 35 14 H 1S 0.07722 0.11557 -0.13802 -0.03965 0.08220 36 15 H 1S 0.09383 0.12313 -0.12066 -0.02921 0.06409 37 16 C 1S 0.22498 0.25078 -0.14522 -0.31211 0.34044 38 1PX -0.01526 0.02000 -0.06651 0.02958 0.00975 39 1PY 0.06816 0.07203 -0.01215 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0.17842 0.32137 49 22 C 1S 0.25389 -0.19779 -0.13321 -0.01842 -0.03162 50 1PX -0.15699 0.15473 0.06684 0.05882 0.08333 51 1PY -0.00697 0.08090 0.09694 -0.01092 -0.04791 52 1PZ 0.01638 0.09448 0.04596 0.04620 -0.00386 53 23 H 1S -0.23929 0.25623 0.14408 0.06523 0.05921 54 24 H 1S -0.21698 0.12340 0.10073 -0.00666 0.02667 55 25 C 1S -0.11097 -0.33077 -0.24356 -0.04183 0.02419 56 1PX 0.05708 -0.06563 -0.03244 -0.02778 -0.05000 57 1PY 0.03849 -0.10117 -0.08842 0.01209 -0.02112 58 1PZ -0.08299 -0.22569 -0.12609 -0.04948 0.05679 59 26 H 1S 0.10057 0.38162 0.25215 0.06841 -0.03070 60 27 H 1S 0.09958 0.23243 0.18271 0.00766 -0.03830 61 28 C 1S -0.19104 0.00863 0.17041 -0.08564 0.23731 62 1PX 0.01673 -0.00537 0.02596 0.01106 0.00884 63 1PY -0.08523 0.00469 0.07747 -0.05427 0.07198 64 1PZ 0.06659 0.10281 0.04941 0.03566 -0.04589 65 29 H 1S 0.14159 -0.03805 -0.18780 0.07746 -0.18210 66 30 H 1S 0.18411 0.04434 -0.08056 0.08534 -0.17305 66 V Eigenvalues -- 0.25337 1 1 C 1S -0.10018 2 1PX 0.11953 3 1PY 0.11974 4 1PZ 0.26793 5 2 C 1S 0.05241 6 1PX 0.09586 7 1PY -0.10555 8 1PZ -0.18120 9 3 C 1S 0.21598 10 1PX -0.28111 11 1PY -0.09964 12 1PZ 0.00650 13 4 C 1S -0.21971 14 1PX -0.28295 15 1PY 0.11436 16 1PZ -0.02863 17 5 H 1S 0.32355 18 6 H 1S -0.21679 19 7 C 1S 0.20893 20 1PX 0.03999 21 1PY 0.07074 22 1PZ -0.03821 23 8 H 1S -0.18155 24 9 H 1S -0.13305 25 10 C 1S -0.07503 26 1PX -0.00381 27 1PY -0.05579 28 1PZ 0.03109 29 11 H 1S 0.05487 30 12 H 1S 0.05802 31 13 C 1S -0.07070 32 1PX 0.01266 33 1PY 0.02949 34 1PZ -0.03356 35 14 H 1S 0.05133 36 15 H 1S 0.06188 37 16 C 1S 0.06337 38 1PX -0.05446 39 1PY -0.00361 40 1PZ 0.07508 41 17 H 1S 0.01164 42 18 H 1S -0.11088 43 19 C 1S -0.11514 44 1PX -0.09095 45 1PY -0.02151 46 1PZ -0.12569 47 20 H 1S -0.00328 48 21 H 1S 0.19274 49 22 C 1S 0.02216 50 1PX 0.03298 51 1PY -0.02062 52 1PZ 0.05471 53 23 H 1S 0.02759 54 24 H 1S -0.04336 55 25 C 1S -0.00777 56 1PX -0.01072 57 1PY 0.04542 58 1PZ -0.07072 59 26 H 1S 0.04821 60 27 H 1S -0.01390 61 28 C 1S -0.23966 62 1PX 0.07356 63 1PY -0.07363 64 1PZ 0.09332 65 29 H 1S 0.14592 66 30 H 1S 0.23731 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13988 2 1PX 0.02207 0.97467 3 1PY -0.03645 -0.01890 0.99184 4 1PZ -0.05008 0.03302 0.01345 1.02949 5 2 C 1S 0.03552 0.21002 -0.10164 0.01393 1.13949 6 1PX -0.21713 -0.77409 0.32077 -0.05079 -0.01973 7 1PY -0.09636 -0.29326 0.09043 -0.03193 -0.03181 8 1PZ 0.01274 0.04595 -0.03292 0.01208 -0.04968 9 3 C 1S -0.02207 -0.01747 -0.00995 -0.00339 0.23693 10 1PX 0.00313 -0.01814 0.01380 0.00318 0.16045 11 1PY -0.00256 -0.00858 -0.02298 0.00526 -0.42105 12 1PZ 0.01257 -0.00600 0.01269 -0.02157 -0.10278 13 4 C 1S 0.23428 0.05670 0.46460 0.08095 -0.02205 14 1PX -0.16853 0.00415 -0.26682 -0.05083 -0.00404 15 1PY -0.41374 -0.16139 -0.58110 -0.14293 -0.00259 16 1PZ -0.11154 -0.08538 -0.17764 0.09633 0.01423 17 5 H 1S 0.58299 -0.20073 -0.19958 -0.73940 -0.00467 18 6 H 1S -0.00437 -0.02657 0.02218 -0.00691 0.58171 19 7 C 1S 0.03422 0.04931 0.02190 0.00880 -0.00573 20 1PX 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0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 28 C 1S 1.08081 62 1PX 0.00000 1.05833 63 1PY 0.00000 0.00000 1.05747 64 1PZ 0.00000 0.00000 0.00000 1.06525 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.86627 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85862 Gross orbital populations: 1 1 1 C 1S 1.13988 2 1PX 0.97467 3 1PY 0.99184 4 1PZ 1.02949 5 2 C 1S 1.13949 6 1PX 0.96973 7 1PY 0.98680 8 1PZ 1.02875 9 3 C 1S 1.09884 10 1PX 0.95940 11 1PY 0.96058 12 1PZ 1.01325 13 4 C 1S 1.09901 14 1PX 0.95979 15 1PY 0.96556 16 1PZ 1.02074 17 5 H 1S 0.87240 18 6 H 1S 0.87214 19 7 C 1S 1.08126 20 1PX 1.02454 21 1PY 1.04977 22 1PZ 1.11102 23 8 H 1S 0.86009 24 9 H 1S 0.86144 25 10 C 1S 1.08755 26 1PX 1.03525 27 1PY 1.02207 28 1PZ 1.09643 29 11 H 1S 0.87789 30 12 H 1S 0.86866 31 13 C 1S 1.08810 32 1PX 1.10450 33 1PY 1.00436 34 1PZ 1.04549 35 14 H 1S 0.87909 36 15 H 1S 0.86620 37 16 C 1S 1.08350 38 1PX 1.09231 39 1PY 1.04904 40 1PZ 1.04366 41 17 H 1S 0.86823 42 18 H 1S 0.85884 43 19 C 1S 1.08345 44 1PX 1.04977 45 1PY 1.05763 46 1PZ 1.07528 47 20 H 1S 0.87135 48 21 H 1S 0.85616 49 22 C 1S 1.08842 50 1PX 1.04027 51 1PY 0.99423 52 1PZ 1.12200 53 23 H 1S 0.86940 54 24 H 1S 0.87699 55 25 C 1S 1.08805 56 1PX 1.09218 57 1PY 1.00973 58 1PZ 1.05125 59 26 H 1S 0.86737 60 27 H 1S 0.87806 61 28 C 1S 1.08081 62 1PX 1.05833 63 1PY 1.05747 64 1PZ 1.06525 65 29 H 1S 0.86627 66 30 H 1S 0.85862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135882 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.124760 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.032071 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045107 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872397 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872137 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.242454 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.879092 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866200 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.268511 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.868226 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858836 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.266135 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871349 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856155 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.244927 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869396 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876994 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.241209 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867372 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.878057 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.261862 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.866267 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858623 Mulliken charges: 1 1 C -0.135882 2 C -0.124760 3 C -0.032071 4 C -0.045107 5 H 0.127603 6 H 0.127863 7 C -0.266599 8 H 0.139913 9 H 0.138556 10 C -0.241295 11 H 0.122106 12 H 0.131341 13 C -0.242454 14 H 0.120908 15 H 0.133800 16 C -0.268511 17 H 0.131774 18 H 0.141164 19 C -0.266135 20 H 0.128651 21 H 0.143845 22 C -0.244927 23 H 0.130604 24 H 0.123006 25 C -0.241209 26 H 0.132628 27 H 0.121943 28 C -0.261862 29 H 0.133733 30 H 0.141377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008279 2 C 0.003103 3 C -0.032071 4 C -0.045107 7 C 0.011869 10 C 0.012151 13 C 0.012255 16 C 0.004426 19 C 0.006361 22 C 0.008683 25 C 0.013361 28 C 0.013248 APT charges: 1 1 C 0.014373 2 C 0.025352 3 C 0.008089 4 C -0.008322 5 H 0.065996 6 H 0.066177 7 C -0.289109 8 H 0.134773 9 H 0.117006 10 C -0.216141 11 H 0.113843 12 H 0.128007 13 C -0.221204 14 H 0.111367 15 H 0.109396 16 C -0.313348 17 H 0.123972 18 H 0.117105 19 C -0.305815 20 H 0.118132 21 H 0.112060 22 C -0.236294 23 H 0.129394 24 H 0.108181 25 C -0.214931 26 H 0.111182 27 H 0.112676 28 C -0.278430 29 H 0.117261 30 H 0.139206 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.080369 2 C 0.091529 3 C 0.008089 4 C -0.008322 7 C -0.037330 10 C 0.025709 13 C -0.000440 16 C -0.072272 19 C -0.075623 22 C 0.001281 25 C 0.008928 28 C -0.021963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0104 Y= -0.0276 Z= 0.8398 Tot= 0.8404 N-N= 4.159434845051D+02 E-N=-7.482021486379D+02 KE=-4.353477191412D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.088505 -1.158131 2 O -1.057399 -1.126298 3 O -0.979116 -1.035109 4 O -0.961428 -1.029934 5 O -0.933931 -1.002488 6 O -0.873108 -0.936213 7 O -0.808683 -0.862465 8 O -0.784561 -0.838844 9 O -0.738087 -0.802878 10 O -0.721016 -0.782691 11 O -0.683304 -0.745983 12 O -0.611413 -0.664302 13 O -0.602064 -0.637478 14 O -0.586989 -0.629738 15 O -0.559181 -0.598507 16 O -0.549252 -0.592814 17 O -0.523205 -0.567141 18 O -0.517146 -0.568949 19 O -0.509660 -0.552144 20 O -0.495814 -0.519527 21 O -0.480235 -0.522965 22 O -0.466055 -0.502036 23 O -0.463384 -0.495205 24 O -0.459565 -0.490487 25 O -0.445302 -0.503926 26 O -0.432578 -0.480785 27 O -0.428949 -0.471646 28 O -0.425837 -0.483888 29 O -0.413288 -0.482490 30 O -0.402337 -0.459082 31 O -0.387715 -0.436828 32 O -0.327063 -0.406002 33 O -0.285471 -0.380411 34 V 0.022006 -0.323683 35 V 0.060037 -0.301490 36 V 0.149286 -0.226028 37 V 0.154005 -0.217350 38 V 0.157093 -0.218225 39 V 0.158609 -0.216936 40 V 0.162445 -0.208455 41 V 0.165329 -0.235171 42 V 0.170502 -0.235378 43 V 0.179271 -0.217515 44 V 0.183992 -0.225155 45 V 0.187245 -0.243993 46 V 0.199249 -0.244415 47 V 0.203747 -0.248110 48 V 0.209438 -0.263861 49 V 0.212141 -0.257428 50 V 0.214644 -0.268801 51 V 0.216858 -0.249184 52 V 0.223733 -0.251127 53 V 0.225186 -0.255335 54 V 0.226218 -0.252506 55 V 0.228277 -0.249355 56 V 0.233673 -0.238194 57 V 0.238020 -0.274215 58 V 0.239076 -0.277320 59 V 0.241090 -0.271914 60 V 0.241557 -0.267442 61 V 0.242604 -0.267886 62 V 0.242668 -0.267937 63 V 0.244664 -0.273765 64 V 0.245944 -0.259342 65 V 0.252302 -0.251946 66 V 0.253369 -0.230502 Total kinetic energy from orbitals=-4.353477191412D+01 Exact polarizability: 147.523 -1.553 75.401 0.383 1.717 64.872 Approx polarizability: 110.988 -1.296 52.771 0.408 1.613 47.272 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -202.2471 -2.2661 -0.0284 -0.0118 1.0158 35.2878 Low frequencies --- 43.4329 54.6325 77.9847 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.1322051 5.5115633 9.1407183 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 -- -202.2445 52.7335 76.5790 Red. masses -- 5.9337 2.7353 2.6782 Frc consts -- 0.1430 0.0045 0.0093 IR Inten -- 0.3491 0.2016 0.0155 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.04 0.09 0.00 0.00 0.04 0.00 -0.02 0.02 2 6 -0.38 -0.03 0.07 0.00 0.00 0.07 -0.02 0.01 -0.02 3 6 0.00 0.12 0.02 -0.01 0.00 0.08 -0.03 0.00 0.04 4 6 0.00 0.12 0.03 -0.01 0.00 0.06 -0.03 0.01 -0.05 5 1 0.29 -0.04 0.10 0.03 0.01 0.03 -0.08 -0.06 0.05 6 1 -0.26 0.00 0.07 0.00 0.02 0.06 -0.10 0.06 -0.06 7 6 0.08 0.03 -0.03 -0.01 0.00 0.08 -0.07 -0.01 0.15 8 1 0.11 -0.01 -0.05 -0.13 0.12 0.11 -0.10 0.10 0.22 9 1 0.15 0.08 -0.04 0.03 -0.11 0.21 -0.11 -0.12 0.23 10 6 0.02 -0.07 -0.05 0.10 -0.01 -0.14 -0.03 -0.01 0.07 11 1 0.07 -0.11 -0.05 0.23 -0.02 -0.22 -0.05 -0.05 0.12 12 1 -0.01 -0.12 -0.05 -0.04 0.00 -0.27 -0.03 0.09 0.04 13 6 -0.07 -0.03 -0.04 0.22 -0.01 -0.06 0.03 -0.10 -0.04 14 1 -0.10 -0.09 -0.05 0.31 -0.03 -0.23 0.06 -0.10 -0.07 15 1 -0.04 0.04 -0.03 0.37 -0.01 0.08 0.02 -0.20 -0.02 16 6 -0.18 -0.01 0.01 0.02 0.00 0.05 0.09 -0.04 -0.13 17 1 -0.19 0.06 -0.13 -0.09 -0.11 0.03 0.15 0.08 -0.24 18 1 -0.06 -0.06 0.09 0.01 0.11 0.15 0.18 -0.18 -0.17 19 6 0.18 -0.01 0.04 -0.06 0.01 0.01 0.09 0.04 0.11 20 1 0.23 -0.01 -0.01 -0.03 -0.01 0.00 0.13 0.00 0.23 21 1 0.07 0.00 0.13 -0.12 0.04 0.06 0.13 0.17 0.10 22 6 0.09 -0.06 -0.08 -0.11 0.00 -0.10 0.05 0.02 0.07 23 1 0.16 -0.09 -0.15 -0.03 0.00 -0.17 0.01 -0.11 0.11 24 1 0.02 -0.09 -0.13 -0.19 0.01 -0.15 0.12 0.08 0.14 25 6 -0.03 -0.03 -0.02 -0.13 0.00 -0.06 -0.03 0.09 -0.09 26 1 -0.04 -0.01 -0.02 -0.22 0.01 0.00 -0.04 0.23 -0.08 27 1 -0.08 -0.10 -0.02 -0.16 0.01 -0.15 -0.07 0.06 -0.16 28 6 -0.07 0.03 -0.01 -0.02 0.00 0.01 -0.06 0.01 -0.15 29 1 -0.15 0.07 -0.01 -0.03 -0.01 0.06 -0.11 0.06 -0.25 30 1 -0.08 -0.02 -0.02 0.05 0.04 -0.04 -0.07 -0.11 -0.18 4 5 6 A A A Frequencies -- 107.9364 184.0458 214.8799 Red. masses -- 2.1786 2.1600 2.1164 Frc consts -- 0.0150 0.0431 0.0576 IR Inten -- 0.7868 0.4270 1.2853 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.08 0.07 -0.06 0.03 -0.01 0.05 0.00 2 6 -0.01 -0.02 -0.02 -0.10 -0.05 0.06 -0.01 0.03 0.05 3 6 0.02 -0.01 0.00 -0.02 -0.02 0.03 0.01 0.03 0.07 4 6 0.02 -0.01 0.08 -0.02 -0.02 -0.02 0.01 0.04 0.05 5 1 -0.01 0.00 0.09 0.12 -0.09 0.01 0.05 0.12 -0.03 6 1 -0.09 -0.01 -0.05 -0.13 -0.05 0.04 -0.04 0.06 0.03 7 6 0.06 -0.01 -0.10 -0.06 0.01 0.03 0.11 -0.01 -0.06 8 1 0.12 -0.15 -0.18 -0.09 0.05 0.04 0.15 -0.17 -0.16 9 1 0.08 0.12 -0.21 -0.09 -0.02 0.05 0.21 0.13 -0.15 10 6 0.00 0.02 0.05 -0.02 0.06 0.01 0.08 -0.03 0.01 11 1 -0.10 0.03 0.11 -0.06 0.07 0.03 0.06 -0.02 0.02 12 1 0.11 0.04 0.14 -0.01 0.11 0.01 0.11 -0.06 0.05 13 6 -0.04 0.01 -0.01 0.04 0.02 -0.01 0.02 -0.01 0.02 14 1 -0.10 0.04 0.11 0.07 0.06 -0.02 -0.01 -0.01 0.07 15 1 -0.17 -0.02 -0.12 0.02 -0.03 -0.01 -0.01 0.02 -0.02 16 6 0.14 -0.02 -0.11 0.10 -0.01 -0.02 0.06 0.00 -0.01 17 1 0.28 0.19 -0.20 0.18 0.14 -0.14 0.09 0.08 -0.07 18 1 0.28 -0.23 -0.17 0.25 -0.16 0.00 0.11 -0.08 -0.02 19 6 -0.03 0.01 0.08 -0.11 -0.02 -0.04 -0.09 -0.03 -0.10 20 1 0.03 -0.02 0.11 -0.22 0.05 -0.13 -0.20 0.06 -0.27 21 1 -0.09 0.10 0.14 -0.20 -0.16 0.00 -0.10 -0.26 -0.14 22 6 -0.09 0.01 -0.08 -0.03 0.09 -0.06 -0.01 -0.03 0.11 23 1 0.01 0.01 -0.18 0.03 0.26 -0.12 -0.19 -0.09 0.27 24 1 -0.21 0.02 -0.14 -0.16 0.09 -0.14 0.20 -0.03 0.23 25 6 -0.11 0.01 -0.02 0.15 0.00 0.06 -0.04 0.01 -0.02 26 1 -0.23 0.00 0.06 0.33 -0.18 -0.07 0.00 0.09 -0.05 27 1 -0.14 0.02 -0.13 0.28 0.06 0.31 -0.06 -0.01 -0.02 28 6 0.04 0.01 0.08 -0.01 -0.01 -0.04 -0.11 -0.02 -0.09 29 1 0.07 -0.04 0.17 -0.02 0.04 -0.15 -0.26 0.08 -0.21 30 1 0.12 0.10 0.03 -0.10 -0.10 0.01 -0.14 -0.24 -0.13 7 8 9 A A A Frequencies -- 228.4860 276.2602 314.4629 Red. masses -- 1.6267 1.9232 3.1408 Frc consts -- 0.0500 0.0865 0.1830 IR Inten -- 0.3125 0.3908 0.2254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.05 0.03 0.02 0.12 -0.10 0.14 2 6 -0.02 -0.01 -0.01 0.08 0.07 -0.02 0.09 0.08 -0.12 3 6 0.00 0.00 -0.02 0.00 0.04 0.01 0.09 0.08 -0.07 4 6 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.09 -0.09 0.09 5 1 0.00 -0.01 0.00 -0.09 0.00 0.05 0.21 -0.14 0.12 6 1 0.00 -0.01 0.00 0.09 0.10 -0.02 0.17 0.13 -0.12 7 6 0.01 0.00 -0.08 0.07 -0.01 -0.02 0.02 0.10 0.05 8 1 0.10 -0.16 -0.15 0.11 -0.08 -0.05 0.04 0.24 0.17 9 1 -0.01 0.14 -0.23 0.13 0.06 -0.05 -0.05 -0.04 0.14 10 6 -0.04 0.08 0.13 0.04 -0.05 0.01 -0.01 0.01 0.01 11 1 -0.31 0.11 0.30 0.06 -0.06 0.00 0.01 -0.06 0.05 12 1 0.18 0.28 0.26 0.03 -0.09 0.02 -0.03 0.03 -0.01 13 6 0.12 -0.07 -0.05 0.00 -0.03 0.02 -0.07 -0.01 -0.06 14 1 0.26 -0.12 -0.31 -0.03 -0.06 0.03 -0.09 -0.05 -0.07 15 1 0.29 -0.22 0.16 0.00 0.00 0.01 -0.07 -0.01 -0.06 16 6 -0.06 -0.01 0.01 -0.02 0.01 -0.01 -0.10 0.01 -0.07 17 1 -0.19 -0.15 0.02 -0.06 -0.05 0.04 -0.19 -0.14 0.05 18 1 -0.14 0.13 0.08 -0.11 0.07 -0.05 -0.26 0.16 -0.10 19 6 0.00 0.00 0.00 0.03 0.05 0.09 -0.12 -0.05 0.04 20 1 0.00 0.00 0.01 0.18 -0.04 0.23 -0.26 0.04 -0.10 21 1 0.00 0.00 0.01 0.04 0.27 0.13 -0.24 -0.25 0.10 22 6 0.00 0.00 0.00 -0.07 0.00 -0.08 -0.06 0.04 0.04 23 1 0.00 0.00 0.00 0.09 0.09 -0.23 -0.08 0.05 0.06 24 1 0.00 0.01 0.00 -0.27 -0.02 -0.21 -0.05 0.09 0.07 25 6 0.00 0.00 0.00 0.05 -0.07 0.05 -0.01 0.04 -0.01 26 1 0.00 0.01 0.00 0.22 -0.22 -0.08 -0.05 0.07 0.01 27 1 0.00 0.00 0.00 0.15 -0.03 0.29 0.00 0.09 -0.09 28 6 0.00 0.00 0.00 -0.12 -0.05 -0.06 0.04 -0.09 -0.04 29 1 0.00 0.00 0.00 -0.25 0.05 -0.20 -0.02 -0.03 -0.15 30 1 0.00 0.00 0.00 -0.21 -0.27 -0.04 0.07 -0.24 -0.11 10 11 12 A A A Frequencies -- 408.0342 430.5646 445.8126 Red. masses -- 3.0200 3.4651 2.9214 Frc consts -- 0.2962 0.3785 0.3421 IR Inten -- 4.1193 0.1490 3.4891 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.02 0.16 -0.01 -0.12 -0.06 0.07 -0.05 2 6 0.14 0.07 0.05 0.04 -0.08 -0.02 -0.05 -0.12 -0.04 3 6 -0.09 -0.02 0.20 0.03 -0.04 -0.11 0.07 -0.12 0.13 4 6 -0.07 -0.05 0.08 0.02 0.00 -0.04 0.09 -0.03 0.18 5 1 0.21 -0.10 -0.04 0.33 -0.12 -0.13 -0.25 0.32 -0.06 6 1 0.35 0.35 0.02 0.18 -0.10 0.01 -0.13 -0.12 -0.05 7 6 -0.07 0.05 -0.07 -0.03 -0.04 -0.02 -0.01 0.01 0.04 8 1 -0.08 -0.21 -0.28 -0.03 0.06 0.06 -0.16 0.03 -0.01 9 1 0.10 0.29 -0.22 -0.12 -0.13 0.03 -0.05 -0.02 0.04 10 6 -0.12 -0.03 -0.07 -0.03 -0.01 0.00 0.06 0.12 -0.01 11 1 -0.05 -0.05 -0.11 -0.04 0.03 -0.02 -0.06 0.08 0.12 12 1 -0.17 -0.07 -0.12 -0.02 -0.01 0.00 0.15 0.24 0.05 13 6 -0.04 -0.06 -0.03 0.02 -0.01 0.03 -0.07 0.08 -0.13 14 1 0.01 0.03 -0.03 0.05 0.03 0.02 -0.15 0.10 0.01 15 1 -0.05 -0.09 -0.03 0.03 -0.03 0.04 -0.17 0.17 -0.24 16 6 0.01 -0.10 0.00 0.05 -0.03 0.03 -0.06 -0.07 -0.01 17 1 -0.02 -0.15 0.03 0.09 0.00 0.05 -0.10 -0.16 0.09 18 1 -0.06 -0.06 -0.05 0.08 -0.05 0.03 -0.08 0.05 0.10 19 6 0.05 -0.04 -0.03 0.02 0.20 -0.09 0.05 0.02 -0.03 20 1 -0.04 0.00 -0.02 0.04 0.17 0.00 0.10 -0.01 0.03 21 1 0.05 -0.10 -0.04 0.04 0.29 -0.07 0.10 0.10 -0.05 22 6 0.11 0.07 -0.05 -0.04 0.08 0.04 0.04 0.01 -0.04 23 1 0.18 0.11 -0.12 -0.07 0.13 0.07 0.08 0.04 -0.08 24 1 0.03 0.04 -0.11 0.02 -0.10 -0.01 -0.01 -0.02 -0.08 25 6 0.00 0.09 0.03 -0.13 0.06 0.18 0.01 0.02 0.01 26 1 -0.04 0.15 0.06 -0.23 0.13 0.24 0.00 0.03 0.02 27 1 -0.06 0.03 -0.02 -0.16 0.08 0.04 0.00 0.01 -0.01 28 6 -0.02 0.04 0.01 -0.10 -0.14 0.08 0.00 -0.05 -0.02 29 1 0.03 0.04 -0.07 -0.20 -0.04 -0.09 -0.18 0.09 -0.21 30 1 -0.02 0.02 0.00 -0.19 -0.34 0.08 0.01 -0.34 -0.13 13 14 15 A A A Frequencies -- 461.8267 492.5108 552.7072 Red. masses -- 4.0433 2.7382 2.2891 Frc consts -- 0.5081 0.3913 0.4120 IR Inten -- 0.7546 8.8087 12.7745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.18 -0.11 0.02 -0.05 -0.08 -0.08 -0.02 -0.09 2 6 -0.09 0.07 -0.10 -0.03 0.03 0.08 -0.10 0.03 0.03 3 6 -0.10 -0.01 0.11 0.02 0.04 0.16 0.05 0.08 0.00 4 6 -0.11 -0.14 -0.05 0.02 -0.04 -0.14 0.06 -0.11 0.06 5 1 -0.02 -0.26 -0.08 0.14 -0.22 -0.06 -0.28 0.15 -0.08 6 1 -0.03 0.18 -0.11 0.07 0.19 0.05 -0.28 -0.09 0.03 7 6 0.08 -0.14 0.06 0.04 0.10 0.02 0.02 0.12 -0.01 8 1 0.03 -0.24 -0.04 0.00 -0.02 -0.08 0.12 0.04 -0.04 9 1 0.20 -0.05 0.05 0.13 0.20 -0.04 0.05 0.21 -0.09 10 6 0.20 0.01 0.07 0.02 0.04 -0.02 -0.09 -0.04 -0.01 11 1 0.13 0.06 0.08 0.01 -0.04 0.07 0.12 -0.07 -0.14 12 1 0.27 0.03 0.13 0.04 0.10 -0.01 -0.25 -0.19 -0.12 13 6 0.02 0.09 0.02 -0.04 0.00 -0.09 0.02 -0.03 0.08 14 1 -0.12 -0.08 0.10 -0.08 0.03 -0.01 0.16 -0.05 -0.15 15 1 -0.01 0.19 -0.05 -0.10 0.04 -0.16 0.18 -0.16 0.26 16 6 -0.06 0.19 -0.06 -0.03 -0.09 -0.01 -0.01 0.06 0.00 17 1 -0.08 0.16 -0.04 -0.05 -0.08 -0.05 0.07 0.21 -0.14 18 1 -0.09 0.24 -0.04 0.01 -0.09 0.03 0.10 -0.11 -0.05 19 6 0.00 -0.03 -0.01 -0.04 0.13 0.00 0.01 0.00 -0.02 20 1 -0.10 -0.03 0.13 0.11 0.02 0.18 0.03 -0.03 0.11 21 1 0.04 0.00 -0.04 0.01 0.37 0.03 0.08 0.12 -0.06 22 6 0.06 0.07 -0.01 -0.14 -0.03 0.07 0.02 0.02 -0.01 23 1 0.13 0.14 -0.08 -0.29 -0.12 0.24 0.05 0.06 -0.04 24 1 -0.03 0.05 -0.08 0.07 -0.03 0.20 -0.02 0.00 -0.05 25 6 -0.02 0.08 0.06 0.02 -0.08 -0.04 0.02 0.02 0.02 26 1 -0.12 0.17 0.12 0.08 -0.18 -0.07 -0.09 0.08 0.09 27 1 -0.08 0.07 -0.07 0.13 0.04 0.02 0.00 0.06 -0.14 28 6 0.00 -0.06 0.02 0.08 -0.07 -0.01 0.08 -0.12 0.00 29 1 0.18 -0.12 -0.01 0.20 -0.17 0.16 0.05 -0.07 -0.13 30 1 -0.01 0.05 0.07 0.10 0.16 0.05 0.09 -0.26 -0.06 16 17 18 A A A Frequencies -- 590.1658 689.0962 763.5597 Red. masses -- 2.6203 2.4840 1.2929 Frc consts -- 0.5377 0.6950 0.4441 IR Inten -- 0.8020 12.5166 3.0812 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.00 -0.02 -0.07 -0.07 -0.03 0.05 0.02 2 6 -0.01 -0.03 -0.14 -0.01 0.06 0.09 -0.02 0.01 0.01 3 6 -0.02 -0.10 0.07 -0.05 0.10 -0.14 0.00 -0.03 0.02 4 6 0.01 -0.01 0.16 -0.07 -0.10 0.21 0.02 0.02 -0.02 5 1 0.14 0.07 -0.03 0.10 0.02 -0.11 0.09 -0.03 0.01 6 1 0.08 0.05 -0.14 0.16 0.06 0.12 0.52 0.32 0.04 7 6 -0.07 -0.09 -0.01 0.02 -0.01 -0.05 0.00 -0.05 -0.03 8 1 -0.09 -0.21 -0.12 0.03 0.25 0.17 -0.11 0.10 0.03 9 1 -0.05 0.02 -0.10 -0.04 -0.25 0.17 -0.03 -0.19 0.10 10 6 -0.06 -0.02 0.00 0.04 -0.02 -0.02 0.01 0.00 -0.03 11 1 0.06 0.05 -0.17 -0.20 0.01 0.15 -0.13 0.05 0.04 12 1 -0.17 -0.15 -0.08 0.23 0.13 0.13 0.13 0.04 0.08 13 6 0.01 0.02 0.09 0.01 -0.03 -0.03 -0.04 0.02 0.00 14 1 0.09 -0.03 -0.08 -0.05 0.00 0.09 0.07 -0.05 -0.22 15 1 0.14 -0.07 0.23 -0.06 0.07 -0.11 0.16 0.01 0.17 16 6 -0.01 0.13 -0.04 0.00 -0.04 0.05 -0.08 0.01 0.03 17 1 0.04 0.14 0.03 0.01 0.03 -0.08 0.15 0.33 -0.14 18 1 -0.05 0.14 -0.09 0.10 -0.14 0.05 0.18 -0.31 -0.06 19 6 0.00 0.09 -0.02 0.00 0.00 -0.05 -0.01 0.00 0.02 20 1 0.13 0.02 0.06 0.13 -0.11 0.23 0.01 0.00 -0.02 21 1 -0.01 0.24 0.04 0.10 0.30 -0.05 0.00 -0.02 0.00 22 6 -0.08 -0.02 0.01 0.00 0.01 -0.03 0.00 -0.02 0.01 23 1 -0.27 -0.15 0.20 -0.14 -0.08 0.12 0.05 0.03 -0.04 24 1 0.17 0.01 0.17 0.20 0.03 0.10 -0.09 0.00 -0.03 25 6 0.04 -0.04 -0.08 0.01 0.03 -0.04 0.03 -0.02 0.00 26 1 0.21 -0.21 -0.19 0.16 -0.10 -0.14 -0.08 0.06 0.07 27 1 0.16 0.02 0.16 0.08 0.01 0.19 -0.02 -0.01 -0.17 28 6 0.03 0.05 -0.02 -0.02 0.06 0.00 0.04 -0.02 0.00 29 1 0.00 0.05 0.03 0.03 0.04 -0.02 -0.04 0.04 -0.08 30 1 0.13 0.05 -0.10 0.09 0.06 -0.08 0.00 -0.13 -0.01 19 20 21 A A A Frequencies -- 802.4010 810.1002 841.4837 Red. masses -- 1.8951 1.2934 1.3193 Frc consts -- 0.7189 0.5001 0.5504 IR Inten -- 9.3394 17.8452 20.2955 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.03 -0.06 0.01 0.01 0.02 0.00 -0.01 2 6 -0.01 0.10 0.06 -0.01 -0.01 0.00 -0.07 -0.02 -0.01 3 6 -0.05 0.03 0.02 0.00 -0.01 -0.01 -0.01 0.02 -0.07 4 6 0.00 0.01 0.00 0.00 0.04 0.01 -0.01 0.01 0.00 5 1 -0.11 0.16 0.03 0.58 -0.35 -0.04 -0.28 0.19 0.01 6 1 -0.22 0.06 0.02 -0.14 -0.09 -0.01 0.55 0.32 0.02 7 6 -0.08 -0.08 -0.05 0.00 0.01 0.02 -0.03 -0.01 0.05 8 1 -0.16 -0.01 -0.03 0.06 -0.06 -0.01 0.15 -0.20 -0.04 9 1 -0.03 -0.15 0.06 -0.01 0.07 -0.05 -0.07 0.17 -0.17 10 6 -0.04 -0.07 -0.06 0.00 0.01 0.02 0.01 0.03 0.06 11 1 -0.35 0.07 0.08 0.11 -0.02 -0.04 0.23 0.01 -0.11 12 1 0.17 0.12 0.10 -0.08 -0.04 -0.05 -0.19 -0.03 -0.13 13 6 0.05 -0.04 0.02 0.00 0.00 -0.01 0.07 0.00 0.00 14 1 -0.11 0.04 0.31 -0.01 -0.01 0.00 -0.06 0.04 0.21 15 1 -0.16 0.08 -0.19 -0.02 -0.01 -0.03 -0.13 0.04 -0.18 16 6 0.05 0.05 -0.01 0.00 0.01 -0.02 0.02 -0.04 0.00 17 1 -0.15 -0.14 -0.01 -0.04 -0.04 0.00 -0.08 -0.10 -0.05 18 1 -0.12 0.25 0.03 -0.02 0.06 0.01 0.06 0.05 0.14 19 6 0.00 0.05 0.00 -0.06 -0.04 -0.03 -0.02 -0.02 0.01 20 1 0.04 0.06 -0.12 0.15 -0.17 0.20 0.03 -0.04 0.04 21 1 -0.06 0.01 0.04 0.04 0.26 -0.02 -0.04 0.04 0.04 22 6 -0.02 -0.02 0.00 0.00 -0.03 -0.02 -0.02 0.00 -0.01 23 1 -0.02 0.03 0.01 -0.04 0.03 0.03 -0.05 0.00 0.03 24 1 -0.04 -0.02 -0.01 0.03 -0.01 0.01 0.01 0.02 0.03 25 6 0.08 -0.05 -0.01 0.06 -0.01 0.01 0.03 0.00 0.00 26 1 -0.17 0.07 0.15 -0.14 0.11 0.14 -0.06 0.02 0.05 27 1 0.00 0.01 -0.34 -0.08 -0.07 -0.23 -0.01 0.01 -0.10 28 6 0.10 -0.06 0.01 0.04 0.06 0.03 0.02 0.01 0.01 29 1 0.00 0.02 -0.14 -0.14 0.20 -0.19 -0.03 0.05 -0.08 30 1 0.01 -0.25 0.00 -0.09 -0.22 0.03 -0.03 -0.09 0.02 22 23 24 A A A Frequencies -- 860.7070 881.8561 898.6196 Red. masses -- 1.5131 2.0466 1.8275 Frc consts -- 0.6604 0.9377 0.8695 IR Inten -- 13.6201 22.5537 18.4794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.03 -0.01 -0.03 -0.04 -0.10 0.07 0.04 2 6 -0.04 -0.01 0.01 -0.09 -0.08 -0.07 -0.06 -0.01 0.00 3 6 0.00 0.01 -0.03 0.04 -0.03 0.09 0.03 -0.02 0.02 4 6 0.00 -0.03 0.08 0.02 0.03 -0.03 0.04 0.00 -0.03 5 1 0.42 -0.19 -0.07 -0.05 0.01 -0.04 0.32 -0.31 0.05 6 1 0.07 0.05 0.02 0.24 0.26 -0.09 0.12 0.14 0.00 7 6 -0.02 -0.01 0.01 0.07 0.11 -0.11 -0.02 0.01 -0.02 8 1 0.06 -0.05 0.00 -0.10 0.49 0.15 -0.02 0.04 0.00 9 1 -0.05 0.04 -0.06 0.00 -0.22 0.20 -0.05 -0.01 -0.01 10 6 0.00 0.00 0.02 -0.04 -0.03 -0.02 -0.02 -0.02 0.00 11 1 0.05 0.01 -0.04 -0.17 0.05 0.03 -0.06 0.02 0.00 12 1 -0.07 -0.01 -0.05 0.08 -0.10 0.13 -0.01 0.02 -0.01 13 6 0.04 -0.01 0.00 0.04 -0.03 0.09 0.05 -0.03 0.02 14 1 -0.05 0.00 0.13 0.01 0.07 0.22 -0.07 -0.02 0.20 15 1 -0.07 0.02 -0.10 -0.08 -0.10 0.01 -0.09 0.04 -0.11 16 6 0.01 0.01 -0.01 0.08 0.01 -0.04 0.00 0.03 -0.02 17 1 -0.06 -0.04 -0.06 -0.09 -0.21 0.11 -0.08 0.00 -0.10 18 1 0.02 0.06 0.07 -0.10 0.28 0.07 0.01 0.08 0.07 19 6 0.01 0.07 0.02 -0.04 -0.06 -0.01 0.05 -0.01 0.03 20 1 -0.13 0.15 -0.11 0.04 -0.13 0.18 -0.10 0.07 -0.07 21 1 0.15 -0.15 -0.15 0.05 0.12 -0.03 0.04 -0.21 -0.01 22 6 0.01 -0.03 0.11 -0.01 -0.02 0.04 0.06 0.07 -0.11 23 1 0.32 0.12 -0.23 0.05 0.08 -0.03 -0.12 -0.26 0.07 24 1 -0.41 -0.05 -0.17 -0.12 -0.02 -0.03 0.36 0.13 0.13 25 6 0.00 -0.04 -0.03 -0.01 0.02 0.02 -0.08 0.04 -0.03 26 1 0.11 0.08 -0.10 0.02 0.08 0.00 0.09 -0.30 -0.12 27 1 0.01 -0.04 -0.01 -0.04 -0.03 0.04 0.11 0.12 0.30 28 6 -0.01 -0.03 -0.06 -0.03 0.05 -0.02 0.02 -0.09 0.06 29 1 0.07 -0.12 0.16 -0.02 0.03 0.03 -0.04 -0.06 0.04 30 1 0.18 0.18 -0.14 -0.03 0.11 0.01 0.06 -0.18 -0.03 25 26 27 A A A Frequencies -- 926.7459 937.1956 942.8106 Red. masses -- 1.9894 1.8448 2.1565 Frc consts -- 1.0067 0.9547 1.1294 IR Inten -- 6.4276 23.1685 7.1671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 -0.01 0.04 0.08 0.00 0.07 0.07 2 6 -0.01 0.02 0.05 0.00 -0.03 -0.03 -0.02 0.05 0.08 3 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 4 6 -0.04 -0.02 0.03 0.02 0.02 0.02 0.03 0.01 -0.03 5 1 -0.02 -0.02 0.04 0.07 0.13 0.02 0.17 0.19 -0.02 6 1 -0.08 0.17 -0.02 0.10 -0.05 0.00 -0.02 0.17 0.04 7 6 0.05 -0.05 -0.08 -0.02 0.02 0.04 0.01 -0.11 0.00 8 1 -0.03 0.19 0.09 0.05 -0.08 -0.02 0.05 -0.08 0.03 9 1 -0.11 -0.28 0.09 0.05 0.12 -0.04 -0.07 -0.15 0.01 10 6 0.03 0.09 0.08 -0.02 -0.05 -0.03 -0.04 0.02 0.03 11 1 0.29 0.18 -0.24 -0.14 -0.10 0.12 0.07 0.08 -0.11 12 1 -0.13 -0.31 0.03 0.05 0.14 -0.01 -0.09 -0.15 0.01 13 6 -0.05 0.04 0.03 0.02 -0.01 -0.02 -0.05 0.06 -0.05 14 1 0.11 0.07 -0.20 -0.04 -0.02 0.07 0.08 0.11 -0.19 15 1 -0.01 -0.25 0.13 0.01 0.11 -0.06 -0.03 -0.15 0.04 16 6 0.03 -0.08 -0.07 -0.01 0.05 0.03 0.04 0.01 -0.04 17 1 -0.10 -0.24 0.04 0.05 0.10 0.01 -0.10 -0.14 -0.01 18 1 -0.10 0.08 -0.03 0.05 0.00 0.04 -0.04 0.15 0.06 19 6 -0.01 0.09 0.02 -0.08 -0.01 -0.04 0.02 -0.12 -0.07 20 1 -0.13 0.14 -0.03 0.09 -0.12 0.20 0.39 -0.26 0.01 21 1 -0.06 -0.02 0.04 -0.08 0.30 0.07 0.03 0.20 0.00 22 6 0.07 0.05 -0.06 0.09 0.06 -0.05 -0.05 -0.03 0.02 23 1 -0.06 0.01 0.06 -0.06 0.22 0.10 0.00 0.10 0.00 24 1 0.19 0.07 0.05 0.22 0.03 0.03 -0.04 -0.13 -0.05 25 6 0.07 -0.08 -0.05 0.06 -0.05 -0.01 -0.06 0.12 0.07 26 1 -0.08 0.05 0.06 0.00 0.26 0.04 0.10 0.05 -0.05 27 1 -0.06 -0.14 -0.22 -0.11 -0.18 -0.13 0.12 0.25 0.21 28 6 -0.04 -0.06 0.01 -0.11 -0.11 -0.05 0.03 -0.08 -0.07 29 1 -0.01 -0.10 0.14 0.10 -0.29 0.36 0.29 -0.19 -0.02 30 1 -0.05 0.06 0.06 0.01 0.35 0.03 0.11 0.12 -0.06 28 29 30 A A A Frequencies -- 947.4671 998.8161 1024.7158 Red. masses -- 2.2090 1.7513 1.9621 Frc consts -- 1.1684 1.0294 1.2139 IR Inten -- 4.1842 3.6466 8.2377 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.04 0.04 -0.06 -0.05 -0.01 -0.05 0.01 2 6 0.03 0.04 -0.02 0.02 0.07 0.05 0.03 0.04 0.09 3 6 0.00 -0.03 0.01 0.05 -0.01 0.00 0.05 -0.08 0.04 4 6 0.00 0.00 -0.01 0.07 0.08 -0.04 0.04 -0.02 -0.02 5 1 0.05 0.09 0.01 -0.07 0.14 -0.07 -0.19 -0.10 0.07 6 1 -0.20 -0.06 -0.04 -0.12 0.05 0.02 0.05 -0.03 0.10 7 6 -0.07 0.05 -0.08 -0.02 -0.08 0.01 0.01 -0.01 -0.07 8 1 -0.29 0.11 -0.11 -0.05 -0.11 -0.05 0.11 0.13 0.11 9 1 -0.19 -0.04 -0.07 -0.10 -0.06 -0.05 -0.33 -0.17 -0.10 10 6 0.12 0.10 0.03 -0.02 0.03 -0.01 -0.03 -0.01 0.06 11 1 0.19 0.22 -0.18 -0.03 0.13 -0.10 0.15 -0.16 0.03 12 1 -0.04 0.02 -0.07 -0.04 0.00 -0.02 -0.19 -0.04 -0.12 13 6 0.09 -0.10 0.13 0.00 0.00 0.00 0.00 -0.04 -0.10 14 1 -0.18 -0.25 0.33 0.01 0.04 0.02 -0.14 -0.19 0.00 15 1 -0.05 0.13 -0.08 -0.04 -0.01 -0.03 -0.09 0.00 -0.16 16 6 -0.12 -0.07 -0.01 -0.02 -0.01 -0.01 -0.02 0.13 0.01 17 1 -0.03 0.13 -0.23 -0.06 0.00 -0.11 -0.11 0.13 -0.24 18 1 -0.05 -0.31 -0.25 -0.04 -0.04 -0.06 0.10 0.09 0.15 19 6 0.00 -0.03 -0.03 -0.07 -0.06 -0.01 -0.03 0.07 0.00 20 1 0.17 -0.09 -0.02 -0.22 -0.10 0.44 -0.08 0.07 -0.01 21 1 -0.04 0.11 0.04 0.17 0.13 -0.15 -0.11 0.03 0.07 22 6 -0.02 -0.01 0.00 0.05 0.06 0.05 0.04 -0.04 -0.03 23 1 -0.02 0.08 0.02 0.14 0.03 -0.06 -0.04 0.11 0.06 24 1 0.00 -0.08 -0.02 -0.13 0.22 0.04 0.14 -0.33 -0.10 25 6 0.00 0.03 0.03 -0.04 -0.03 -0.06 -0.04 -0.02 0.06 26 1 0.02 0.07 0.01 0.09 -0.05 -0.12 0.05 0.08 -0.02 27 1 0.01 0.05 0.03 0.00 -0.03 0.11 -0.17 -0.26 0.16 28 6 -0.01 -0.02 -0.04 0.00 -0.01 0.07 0.02 0.08 -0.04 29 1 0.12 -0.08 0.01 -0.42 0.09 0.30 -0.03 0.09 -0.05 30 1 0.01 0.10 0.00 0.18 -0.14 -0.14 0.08 0.04 -0.09 31 32 33 A A A Frequencies -- 1039.6034 1057.2424 1081.9031 Red. masses -- 1.7339 1.7431 1.1515 Frc consts -- 1.1041 1.1480 0.7941 IR Inten -- 1.7962 3.6103 0.0854 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.00 0.00 -0.03 0.01 0.00 0.04 2 6 0.03 -0.02 0.04 0.04 0.03 -0.07 -0.01 0.00 0.02 3 6 -0.03 -0.05 0.02 0.02 -0.01 0.06 0.02 -0.01 -0.01 4 6 -0.04 0.02 0.01 0.00 0.00 0.01 0.02 0.00 0.01 5 1 0.10 0.22 -0.10 0.03 -0.05 -0.02 0.10 0.23 -0.05 6 1 0.08 -0.18 0.09 -0.17 -0.07 -0.08 -0.01 0.08 -0.01 7 6 -0.01 0.05 -0.07 0.08 -0.06 0.00 -0.01 -0.01 0.01 8 1 -0.02 0.16 0.04 0.40 0.08 0.24 0.06 -0.04 0.02 9 1 -0.19 -0.09 -0.04 -0.09 -0.13 0.00 -0.07 0.01 -0.05 10 6 0.03 -0.01 0.06 -0.12 0.00 0.01 0.00 0.00 -0.02 11 1 0.21 -0.25 0.11 -0.10 0.16 -0.12 -0.04 0.03 -0.01 12 1 -0.12 -0.02 -0.09 -0.11 -0.05 -0.01 0.01 0.06 -0.02 13 6 -0.03 -0.05 -0.07 0.09 0.05 -0.02 0.00 0.00 0.01 14 1 -0.14 -0.28 -0.07 0.10 0.34 0.19 -0.01 -0.03 0.00 15 1 -0.01 0.00 -0.05 -0.12 0.04 -0.18 0.03 0.06 0.02 16 6 0.02 0.09 0.02 -0.10 -0.04 0.03 0.00 0.00 -0.01 17 1 0.01 0.07 0.00 -0.07 0.13 -0.27 0.03 0.00 0.05 18 1 0.05 0.09 0.08 0.20 -0.18 0.18 -0.09 0.01 -0.12 19 6 0.04 -0.06 0.00 0.03 -0.02 0.02 -0.04 0.03 0.01 20 1 0.03 -0.05 0.02 0.02 0.00 -0.05 -0.34 0.06 0.33 21 1 0.14 -0.05 -0.09 -0.01 -0.07 0.02 0.29 0.00 -0.26 22 6 -0.06 0.04 0.03 -0.04 0.01 0.00 0.03 -0.02 -0.02 23 1 0.03 -0.14 -0.06 -0.04 -0.08 0.00 0.04 -0.21 -0.05 24 1 -0.17 0.37 0.11 -0.04 0.15 0.06 0.03 -0.02 -0.01 25 6 0.05 0.01 -0.06 0.03 0.00 0.00 -0.03 -0.02 0.02 26 1 -0.10 -0.10 0.06 -0.08 -0.01 0.07 -0.09 -0.18 0.05 27 1 0.16 0.26 -0.21 0.03 0.06 -0.11 -0.03 -0.03 0.04 28 6 -0.04 -0.05 0.04 -0.04 0.01 0.00 0.01 0.02 -0.05 29 1 0.01 -0.06 0.05 0.09 -0.04 -0.03 0.36 -0.06 -0.30 30 1 -0.20 0.03 0.18 -0.20 0.12 0.17 -0.30 0.09 0.25 34 35 36 A A A Frequencies -- 1090.8697 1103.7840 1112.3754 Red. masses -- 1.0632 1.7823 1.5760 Frc consts -- 0.7454 1.2793 1.1490 IR Inten -- 4.8815 16.1163 5.1532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 -0.04 -0.04 -0.01 -0.01 -0.09 2 6 -0.02 0.00 0.02 -0.02 0.01 0.04 -0.03 0.02 0.08 3 6 0.00 -0.01 0.02 0.05 -0.02 -0.03 0.09 -0.03 -0.03 4 6 -0.01 0.00 0.00 0.05 0.03 0.04 0.07 -0.02 0.03 5 1 -0.01 -0.06 0.01 0.00 -0.16 0.00 -0.03 -0.18 -0.02 6 1 -0.13 0.26 -0.08 0.07 0.02 0.05 0.09 0.03 0.09 7 6 -0.01 -0.01 -0.01 0.00 -0.01 0.03 0.01 -0.04 0.04 8 1 0.46 0.05 0.24 -0.14 -0.07 -0.10 -0.11 -0.11 -0.09 9 1 -0.38 -0.02 -0.21 0.02 0.03 -0.01 -0.07 0.02 -0.07 10 6 0.01 -0.02 -0.02 0.00 0.02 -0.03 0.00 0.04 -0.06 11 1 -0.03 -0.06 0.06 -0.03 0.02 0.00 -0.05 0.04 -0.01 12 1 -0.02 0.19 -0.11 0.02 0.04 -0.01 0.01 0.11 -0.05 13 6 0.01 0.02 0.01 -0.02 -0.02 0.02 -0.03 -0.04 0.02 14 1 -0.04 -0.10 -0.01 0.02 0.04 0.00 0.02 0.04 0.00 15 1 0.16 0.27 0.06 -0.04 -0.08 0.01 -0.05 -0.10 0.01 16 6 0.02 -0.03 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.02 17 1 0.18 0.00 0.29 -0.05 -0.01 -0.06 -0.04 -0.02 -0.03 18 1 -0.21 -0.02 -0.28 -0.09 0.04 -0.10 -0.22 0.06 -0.28 19 6 0.02 -0.01 0.00 0.11 -0.05 0.02 0.00 -0.01 0.03 20 1 0.06 -0.01 -0.06 -0.24 0.05 0.13 0.19 -0.02 -0.22 21 1 -0.03 -0.01 0.03 0.15 -0.21 -0.08 -0.23 -0.04 0.19 22 6 -0.01 0.01 0.00 -0.10 0.06 -0.03 -0.02 -0.02 -0.01 23 1 -0.02 0.05 0.02 -0.24 0.15 0.15 0.01 -0.20 -0.04 24 1 0.01 -0.03 -0.01 0.17 -0.27 -0.04 -0.12 0.39 0.13 25 6 0.01 0.00 0.00 0.03 -0.04 0.09 0.03 0.03 0.00 26 1 0.00 0.01 0.01 -0.24 -0.09 0.24 0.06 0.20 -0.02 27 1 0.03 0.05 -0.03 0.16 0.30 -0.27 -0.16 -0.26 0.09 28 6 0.00 0.00 0.00 -0.03 0.04 -0.10 -0.06 0.02 0.01 29 1 -0.09 0.01 0.08 -0.19 0.00 0.26 0.12 -0.03 -0.06 30 1 0.07 -0.01 -0.06 0.03 0.22 -0.07 -0.23 0.14 0.21 37 38 39 A A A Frequencies -- 1118.8485 1144.9734 1157.8872 Red. masses -- 1.2784 1.1196 1.4459 Frc consts -- 0.9429 0.8648 1.1421 IR Inten -- 2.6179 0.4207 0.2005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.00 0.01 0.01 0.02 -0.05 2 6 -0.03 0.00 -0.02 0.00 -0.03 0.03 0.00 -0.01 -0.01 3 6 -0.03 0.01 0.01 -0.02 0.01 0.03 -0.02 0.04 0.01 4 6 -0.03 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.01 5 1 0.01 0.03 0.01 -0.01 0.04 0.00 0.19 0.21 -0.14 6 1 0.12 -0.15 0.06 0.27 -0.36 0.18 -0.06 0.03 -0.03 7 6 0.07 -0.03 -0.02 -0.01 0.02 0.03 0.00 -0.02 -0.03 8 1 -0.10 0.05 -0.03 0.27 0.01 0.14 -0.10 0.02 -0.04 9 1 0.11 -0.10 0.09 0.04 0.07 0.00 0.20 -0.06 0.14 10 6 -0.03 0.06 0.01 0.00 0.01 -0.02 -0.04 -0.01 0.06 11 1 0.18 -0.25 0.12 -0.17 0.48 -0.32 0.02 0.09 -0.08 12 1 -0.16 0.19 -0.18 0.11 -0.28 0.19 -0.11 -0.07 -0.01 13 6 0.03 -0.05 -0.03 0.01 -0.03 -0.04 0.03 0.01 -0.05 14 1 0.16 0.39 0.15 -0.08 -0.15 -0.02 -0.12 -0.21 0.01 15 1 -0.17 -0.22 -0.14 -0.08 -0.08 -0.11 0.06 0.17 -0.06 16 6 -0.01 0.03 0.05 0.00 0.04 -0.02 0.00 -0.01 0.02 17 1 0.18 0.12 0.24 0.07 0.04 0.09 0.18 0.05 0.26 18 1 -0.26 -0.10 -0.43 -0.16 -0.01 -0.26 0.00 -0.03 -0.02 19 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 0.06 20 1 -0.02 0.00 0.03 0.01 0.00 0.00 -0.11 0.02 0.06 21 1 0.02 0.03 -0.02 0.01 0.01 0.00 -0.02 -0.10 0.04 22 6 0.02 -0.01 0.00 0.01 0.00 0.01 -0.04 0.01 -0.05 23 1 0.02 0.04 0.00 0.01 0.05 0.00 -0.10 -0.25 0.02 24 1 0.02 -0.09 -0.04 0.01 -0.06 -0.02 -0.01 0.30 0.13 25 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.11 26 1 0.01 -0.04 -0.02 0.00 -0.03 -0.01 0.00 0.17 0.10 27 1 0.03 0.04 0.00 0.03 0.04 -0.02 -0.19 -0.30 0.10 28 6 0.02 -0.02 0.01 0.00 0.00 0.01 0.03 0.01 -0.06 29 1 0.01 0.00 -0.02 -0.02 0.01 0.00 0.03 -0.02 0.02 30 1 0.07 -0.06 -0.06 0.02 -0.03 -0.02 0.30 -0.01 -0.27 40 41 42 A A A Frequencies -- 1163.7362 1172.8318 1178.1935 Red. masses -- 1.3064 1.3983 1.3412 Frc consts -- 1.0424 1.1333 1.0969 IR Inten -- 0.9165 1.8418 4.8619 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.01 0.02 0.01 0.06 2 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.01 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.00 5 1 0.18 0.28 -0.12 0.11 0.13 -0.05 -0.32 -0.39 0.25 6 1 0.06 -0.15 0.04 -0.01 0.01 0.00 -0.03 0.05 -0.03 7 6 -0.04 0.05 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 8 1 0.22 0.01 0.10 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 1 -0.33 0.07 -0.20 0.04 0.00 0.02 -0.09 0.01 -0.04 10 6 0.09 -0.02 -0.04 -0.01 0.00 0.00 0.02 -0.02 0.01 11 1 0.02 -0.13 0.10 0.00 -0.01 0.00 0.01 0.01 -0.01 12 1 0.20 -0.04 0.09 -0.02 0.03 -0.02 0.05 -0.11 0.07 13 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 14 1 0.22 0.38 -0.01 -0.01 -0.02 0.00 0.04 0.08 0.01 15 1 -0.11 -0.32 0.05 0.01 0.03 0.00 -0.05 -0.10 -0.03 16 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 17 1 -0.15 -0.04 -0.20 0.00 0.00 -0.01 0.05 0.04 0.07 18 1 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.01 19 6 0.01 -0.01 0.03 0.09 -0.04 0.02 -0.02 0.03 -0.04 20 1 -0.06 0.02 0.03 -0.14 0.04 0.06 0.01 0.00 0.01 21 1 -0.01 -0.04 0.03 0.19 -0.13 -0.10 0.47 -0.04 -0.44 22 6 -0.02 0.02 -0.02 -0.10 0.05 0.00 -0.06 -0.06 -0.05 23 1 -0.05 -0.10 0.01 -0.22 0.44 0.16 -0.05 -0.18 -0.05 24 1 0.00 0.13 0.06 0.03 -0.20 -0.07 -0.04 0.13 0.04 25 6 0.00 -0.02 0.05 0.00 -0.01 -0.08 0.06 0.07 0.02 26 1 0.00 0.07 0.04 0.26 0.39 -0.24 0.08 0.25 0.00 27 1 -0.10 -0.16 0.05 -0.20 -0.34 0.09 -0.05 -0.08 0.00 28 6 0.02 0.00 -0.02 0.01 -0.02 0.07 -0.03 -0.02 0.03 29 1 -0.01 0.00 0.00 0.10 0.01 -0.14 -0.02 -0.02 0.06 30 1 0.20 -0.04 -0.18 -0.15 -0.09 0.16 0.13 0.03 -0.10 43 44 45 A A A Frequencies -- 1182.6550 1199.4600 1207.9762 Red. masses -- 1.4734 1.8887 1.8979 Frc consts -- 1.2142 1.6010 1.6317 IR Inten -- 1.7418 0.6015 0.2088 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.00 0.08 0.02 0.05 -0.05 2 6 0.01 -0.02 0.01 0.01 -0.02 0.03 -0.01 0.02 -0.09 3 6 -0.03 0.00 0.02 0.00 -0.02 -0.01 -0.01 0.07 0.04 4 6 -0.04 -0.01 -0.02 -0.01 -0.06 -0.01 0.00 0.04 0.03 5 1 -0.02 0.06 0.02 -0.14 -0.14 0.14 -0.12 -0.29 0.09 6 1 0.22 -0.33 0.14 0.01 0.07 0.00 -0.07 -0.01 -0.07 7 6 0.08 -0.04 0.01 0.01 0.01 0.00 0.02 -0.06 0.01 8 1 0.17 0.06 0.11 0.01 0.01 0.01 0.12 0.00 0.07 9 1 0.17 -0.01 0.05 0.12 0.02 0.06 -0.19 -0.02 -0.12 10 6 -0.05 0.08 -0.06 -0.01 -0.01 0.01 0.04 0.09 -0.07 11 1 -0.01 -0.05 0.04 0.01 -0.02 0.01 -0.04 0.19 -0.12 12 1 -0.13 0.41 -0.24 0.00 0.00 0.01 -0.03 0.19 -0.14 13 6 -0.04 -0.01 0.09 0.02 0.02 0.01 -0.08 -0.13 0.00 14 1 -0.10 -0.21 -0.02 0.02 0.03 0.01 -0.10 -0.19 -0.01 15 1 0.12 0.21 0.13 -0.01 0.03 -0.02 -0.10 -0.31 0.04 16 6 0.02 -0.01 -0.06 -0.02 0.01 -0.02 0.05 0.03 0.09 17 1 -0.25 -0.15 -0.33 -0.02 0.03 -0.07 0.07 -0.07 0.28 18 1 0.01 0.06 0.03 -0.06 0.01 -0.08 0.29 -0.03 0.35 19 6 -0.01 0.02 -0.01 0.04 -0.02 -0.08 -0.01 -0.04 0.01 20 1 0.00 0.01 -0.01 0.32 -0.06 -0.25 -0.01 -0.05 0.10 21 1 0.14 -0.01 -0.13 0.25 0.11 -0.21 -0.03 -0.02 0.02 22 6 -0.01 -0.02 -0.02 0.00 0.15 0.06 0.01 0.03 0.01 23 1 -0.01 -0.11 -0.03 0.01 0.22 0.04 -0.05 0.19 0.07 24 1 0.00 0.05 0.02 -0.11 0.42 0.14 -0.01 0.07 0.02 25 6 0.03 0.02 0.02 -0.07 -0.13 0.01 -0.03 -0.04 0.00 26 1 0.02 0.06 0.02 -0.21 -0.32 0.12 -0.05 -0.12 0.02 27 1 -0.01 -0.02 -0.01 -0.16 -0.26 0.09 -0.05 -0.08 0.04 28 6 0.00 -0.01 0.01 0.03 0.06 -0.06 0.02 -0.01 -0.02 29 1 -0.03 0.00 0.03 0.02 0.04 -0.07 0.22 -0.06 -0.15 30 1 0.18 -0.04 -0.15 0.00 -0.04 -0.04 0.04 -0.03 -0.04 46 47 48 A A A Frequencies -- 1214.6908 1243.5302 1244.5940 Red. masses -- 1.4957 1.4331 1.5590 Frc consts -- 1.3003 1.3057 1.4228 IR Inten -- 1.3389 4.9019 2.6432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.07 0.00 -0.01 -0.01 -0.02 -0.01 0.04 2 6 0.03 -0.06 0.03 -0.01 0.00 -0.01 -0.03 0.03 -0.05 3 6 0.00 -0.02 -0.03 0.01 -0.01 -0.01 -0.01 0.01 0.00 4 6 -0.01 -0.06 -0.04 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 5 1 0.18 0.36 -0.11 0.11 0.17 -0.08 0.00 -0.02 0.03 6 1 -0.24 0.47 -0.18 -0.07 0.11 -0.05 0.03 -0.02 -0.02 7 6 0.04 0.00 0.03 0.06 -0.01 0.04 0.06 -0.02 0.04 8 1 0.08 0.02 0.05 -0.17 0.01 -0.06 -0.16 0.04 -0.02 9 1 0.16 0.09 0.01 -0.17 0.04 -0.12 -0.20 0.04 -0.15 10 6 0.00 0.06 -0.05 -0.04 0.05 -0.02 -0.03 0.07 -0.02 11 1 -0.04 0.14 -0.10 0.00 -0.05 0.04 0.02 -0.06 0.04 12 1 0.01 0.12 -0.06 0.06 -0.32 0.18 0.05 -0.36 0.19 13 6 -0.02 -0.07 0.01 -0.01 -0.06 -0.02 -0.02 -0.08 -0.03 14 1 -0.06 -0.10 0.02 0.02 0.05 0.02 0.03 0.08 0.04 15 1 -0.18 -0.32 -0.06 0.13 0.31 -0.01 0.20 0.40 0.02 16 6 -0.03 0.06 0.02 0.03 0.02 0.04 0.05 0.01 0.06 17 1 0.07 0.10 0.08 -0.07 -0.03 -0.09 -0.12 -0.14 -0.03 18 1 0.08 0.02 0.14 -0.02 -0.03 -0.07 0.05 -0.11 -0.07 19 6 0.02 0.04 -0.02 -0.03 0.03 0.06 0.03 -0.01 -0.06 20 1 0.07 0.05 -0.17 0.16 -0.03 -0.07 -0.09 0.04 -0.05 21 1 0.07 0.04 -0.05 0.14 -0.14 -0.11 -0.05 0.17 0.04 22 6 -0.01 -0.01 0.00 0.02 -0.06 -0.02 -0.02 0.06 0.01 23 1 0.05 -0.17 -0.07 -0.10 0.37 0.12 0.11 -0.35 -0.13 24 1 0.01 -0.03 -0.01 -0.01 0.06 0.03 0.02 -0.06 -0.02 25 6 0.02 0.02 0.00 0.03 0.05 -0.03 -0.03 -0.05 0.03 26 1 0.02 0.08 0.00 -0.20 -0.34 0.13 0.17 0.29 -0.11 27 1 0.02 0.04 -0.03 -0.05 -0.07 0.02 0.03 0.05 -0.02 28 6 -0.01 0.02 0.02 -0.06 0.00 0.04 0.06 0.01 -0.03 29 1 -0.24 0.08 0.15 0.04 0.02 -0.16 -0.09 0.00 0.15 30 1 -0.03 0.01 0.03 0.21 0.09 -0.17 -0.16 -0.08 0.13 49 50 51 A A A Frequencies -- 1260.0270 1266.8866 1270.6239 Red. masses -- 1.4089 1.1445 1.2548 Frc consts -- 1.3180 1.0822 1.1936 IR Inten -- 4.4593 27.4591 3.5531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 0.00 0.00 0.00 0.03 0.02 -0.04 2 6 -0.04 0.05 -0.04 0.00 0.01 0.00 0.02 -0.02 0.01 3 6 0.03 0.07 0.04 -0.01 0.01 0.00 -0.02 -0.03 -0.02 4 6 0.03 -0.06 -0.02 -0.01 0.00 0.00 -0.01 0.02 0.02 5 1 0.13 0.19 -0.08 -0.01 0.00 0.00 -0.02 -0.04 -0.01 6 1 0.16 -0.28 0.10 0.03 -0.08 0.03 -0.08 0.12 -0.05 7 6 0.00 -0.02 -0.01 0.04 -0.03 0.02 -0.03 -0.03 -0.01 8 1 -0.10 -0.12 -0.13 -0.18 0.18 0.08 0.01 0.30 0.24 9 1 -0.25 -0.15 -0.01 -0.08 0.17 -0.22 0.28 0.28 -0.13 10 6 0.01 -0.03 0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 11 1 -0.04 0.02 0.00 0.04 -0.04 0.00 0.00 0.00 0.01 12 1 -0.05 0.08 -0.08 0.06 -0.04 0.06 -0.02 -0.03 -0.01 13 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 14 1 -0.02 -0.01 0.03 -0.04 -0.05 0.02 0.06 0.04 -0.07 15 1 0.02 -0.05 0.04 0.00 -0.04 0.00 -0.03 0.06 -0.05 16 6 0.00 -0.03 -0.02 -0.01 -0.09 -0.01 0.01 0.03 0.02 17 1 0.08 -0.07 0.24 0.38 0.46 -0.17 -0.14 -0.08 -0.09 18 1 0.12 -0.04 0.11 -0.28 0.50 0.26 0.01 -0.10 -0.12 19 6 -0.05 0.04 0.05 -0.01 0.00 0.00 -0.04 0.02 0.04 20 1 0.33 -0.07 -0.18 0.04 -0.03 0.04 0.23 -0.12 0.13 21 1 0.20 -0.18 -0.19 -0.01 -0.05 -0.01 0.03 -0.30 -0.08 22 6 0.02 -0.01 -0.03 0.00 0.01 0.00 0.03 -0.02 -0.03 23 1 -0.08 0.10 0.07 -0.01 -0.03 0.01 -0.15 0.09 0.15 24 1 0.01 0.03 0.00 -0.01 0.00 -0.01 -0.10 0.08 -0.04 25 6 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.03 26 1 0.03 0.01 -0.03 0.04 0.03 -0.03 0.16 0.02 -0.12 27 1 -0.01 0.02 0.01 0.01 0.02 -0.02 -0.01 0.06 -0.11 28 6 0.04 0.02 -0.04 0.01 0.00 -0.01 0.04 0.02 -0.04 29 1 -0.28 0.06 0.26 0.02 -0.02 0.03 0.08 -0.13 0.30 30 1 -0.26 0.02 0.21 -0.02 -0.05 0.00 -0.19 -0.29 0.07 52 53 54 A A A Frequencies -- 1272.8601 1283.9882 1285.2334 Red. masses -- 1.2258 1.3925 1.1439 Frc consts -- 1.1701 1.3526 1.1132 IR Inten -- 8.4366 31.8316 35.9467 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.02 -0.02 0.03 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 4 6 -0.01 0.01 0.01 -0.03 0.01 0.00 -0.01 0.01 0.00 5 1 -0.01 -0.01 0.00 -0.03 -0.03 0.02 -0.01 -0.01 0.00 6 1 -0.06 0.09 -0.05 -0.01 0.01 0.01 0.00 0.00 0.01 7 6 -0.02 0.07 -0.01 0.07 0.04 0.04 0.03 0.01 0.02 8 1 0.34 -0.39 -0.18 -0.01 -0.23 -0.19 -0.07 0.00 -0.03 9 1 0.03 -0.35 0.40 -0.25 -0.20 0.08 -0.10 0.00 -0.05 10 6 0.00 0.03 0.00 -0.05 0.03 -0.06 -0.06 -0.01 -0.02 11 1 0.10 0.04 -0.10 0.02 -0.19 0.12 0.29 -0.08 -0.19 12 1 0.07 0.03 0.07 0.09 -0.13 0.12 0.28 0.17 0.22 13 6 -0.04 -0.05 -0.03 0.06 0.02 0.08 0.02 0.03 -0.02 14 1 -0.05 0.09 0.13 0.11 -0.23 -0.30 -0.18 -0.05 0.24 15 1 0.16 0.06 0.12 -0.33 0.04 -0.31 0.13 -0.18 0.17 16 6 0.03 -0.02 0.06 -0.04 0.01 -0.06 -0.02 0.01 -0.03 17 1 0.03 0.17 -0.28 0.06 -0.02 0.20 -0.03 -0.07 0.09 18 1 -0.19 0.19 0.00 0.11 -0.05 0.06 0.07 -0.09 -0.01 19 6 -0.02 0.01 0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 20 1 0.11 -0.06 0.07 0.09 -0.08 0.18 -0.04 0.01 0.02 21 1 0.00 -0.14 -0.03 -0.07 -0.19 0.01 -0.02 0.01 0.02 22 6 0.02 0.00 -0.01 0.02 0.02 0.00 -0.03 -0.02 0.00 23 1 -0.07 0.00 0.06 -0.11 -0.11 0.11 0.16 0.12 -0.16 24 1 -0.06 0.02 -0.03 -0.16 -0.02 -0.11 0.19 0.05 0.15 25 6 -0.02 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.03 0.04 26 1 0.07 0.04 -0.05 0.07 0.03 -0.05 0.26 -0.25 -0.17 27 1 0.01 0.04 -0.04 0.00 0.03 -0.07 -0.18 -0.07 -0.35 28 6 0.02 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 29 1 0.02 -0.04 0.10 0.16 -0.08 0.05 0.09 -0.07 0.09 30 1 -0.07 -0.10 0.03 0.02 -0.18 -0.07 -0.02 -0.13 -0.03 55 56 57 A A A Frequencies -- 1286.3020 1289.3399 1293.1811 Red. masses -- 1.1084 1.1345 1.1264 Frc consts -- 1.0805 1.1112 1.1098 IR Inten -- 14.0284 0.9293 27.6253 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 -0.01 -0.01 0.02 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 6 1 0.00 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.01 0.01 7 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.01 8 1 0.06 -0.04 -0.01 0.03 -0.06 -0.04 -0.04 -0.02 -0.03 9 1 0.04 -0.04 0.06 -0.03 -0.06 0.04 -0.04 -0.01 -0.02 10 6 0.04 0.01 0.01 0.02 0.01 0.00 0.04 0.01 0.00 11 1 -0.24 0.05 0.17 -0.15 0.02 0.10 -0.29 0.06 0.18 12 1 -0.22 -0.16 -0.17 -0.12 -0.10 -0.09 -0.24 -0.18 -0.19 13 6 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.02 -0.03 14 1 0.15 0.02 -0.22 0.05 0.00 -0.07 -0.15 0.05 0.26 15 1 -0.14 0.14 -0.16 -0.05 0.04 -0.06 0.18 -0.15 0.20 16 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 17 1 0.03 0.06 -0.06 0.04 0.05 -0.01 0.01 -0.01 0.03 18 1 -0.05 0.07 0.02 -0.03 0.06 0.03 0.02 -0.02 0.00 19 6 0.00 0.01 -0.01 0.01 -0.04 0.03 0.02 0.00 -0.03 20 1 0.06 -0.04 0.08 -0.27 0.16 -0.28 -0.02 0.01 0.01 21 1 -0.04 -0.10 0.00 0.10 0.38 0.03 -0.03 0.04 0.03 22 6 -0.04 0.00 0.01 -0.01 -0.05 0.00 0.04 0.03 0.01 23 1 0.24 0.12 -0.25 0.04 0.15 -0.03 -0.23 -0.21 0.24 24 1 0.30 0.04 0.20 0.06 0.05 0.07 -0.32 -0.06 -0.23 25 6 -0.01 0.01 0.04 0.02 0.04 -0.01 0.01 0.02 0.02 26 1 0.27 -0.21 -0.18 -0.08 -0.10 0.05 0.20 -0.22 -0.12 27 1 -0.17 -0.06 -0.34 -0.03 -0.05 0.04 -0.14 -0.05 -0.30 28 6 0.01 -0.02 0.00 -0.02 0.05 -0.02 -0.03 0.01 0.02 29 1 -0.10 0.07 -0.09 0.24 -0.21 0.39 0.06 -0.02 -0.03 30 1 0.02 0.15 0.04 -0.13 -0.46 -0.06 0.07 -0.02 -0.06 58 59 60 A A A Frequencies -- 1295.1120 1301.5420 1320.3375 Red. masses -- 1.1547 1.5960 1.5470 Frc consts -- 1.1411 1.5930 1.5890 IR Inten -- 37.4242 5.5883 23.8216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.04 -0.03 0.04 0.00 0.05 0.03 2 6 0.00 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.02 0.01 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 -0.02 0.00 -0.04 0.00 5 1 0.00 -0.02 0.00 0.04 0.06 -0.01 -0.04 -0.07 0.06 6 1 -0.01 0.00 -0.01 0.05 -0.06 0.01 0.03 -0.03 0.02 7 6 -0.02 0.00 -0.01 -0.03 -0.02 -0.03 -0.03 -0.02 -0.01 8 1 0.03 0.02 0.02 -0.07 0.05 0.01 0.15 0.00 0.08 9 1 0.04 0.01 0.02 0.00 0.02 -0.03 0.12 0.01 0.06 10 6 -0.02 -0.01 0.01 0.00 -0.06 0.05 -0.01 0.06 -0.03 11 1 0.20 -0.02 -0.14 0.16 0.16 -0.27 0.07 -0.19 0.12 12 1 0.15 0.15 0.11 0.09 0.31 0.01 0.05 -0.16 0.10 13 6 -0.01 -0.02 0.03 -0.04 -0.04 0.01 0.01 -0.02 0.01 14 1 0.14 -0.02 -0.22 0.20 0.11 -0.23 -0.03 0.00 0.06 15 1 -0.15 0.14 -0.17 -0.08 0.23 -0.13 0.03 0.00 0.02 16 6 0.01 0.00 0.02 0.04 -0.01 0.04 -0.02 0.00 -0.03 17 1 0.01 0.03 -0.04 -0.01 0.00 -0.04 0.05 0.01 0.08 18 1 -0.03 0.04 0.00 -0.02 0.03 0.01 0.04 0.01 0.06 19 6 0.00 -0.04 0.04 0.04 0.03 -0.07 0.07 0.01 -0.08 20 1 -0.19 0.13 -0.29 0.09 -0.07 0.18 -0.23 0.02 0.32 21 1 0.13 0.36 0.00 -0.13 -0.18 0.04 -0.20 -0.05 0.14 22 6 0.05 -0.01 -0.02 -0.02 0.05 0.04 -0.01 -0.07 0.01 23 1 -0.23 -0.01 0.24 0.00 -0.26 0.00 -0.06 0.11 0.08 24 1 -0.24 0.07 -0.12 -0.11 -0.21 -0.15 -0.17 0.15 0.00 25 6 -0.02 0.02 0.04 0.06 0.06 -0.03 0.03 0.10 -0.02 26 1 0.21 -0.13 -0.14 -0.07 -0.28 0.06 -0.16 -0.24 0.10 27 1 -0.08 0.03 -0.23 -0.18 -0.23 -0.07 -0.16 -0.27 0.18 28 6 0.02 -0.03 0.00 -0.06 0.04 0.02 0.06 -0.04 -0.06 29 1 -0.18 0.10 -0.11 0.15 -0.10 0.13 -0.36 0.07 0.22 30 1 0.00 0.23 0.08 0.01 -0.18 -0.10 -0.18 0.13 0.19 61 62 63 A A A Frequencies -- 1330.1334 1335.3858 1347.0362 Red. masses -- 1.5986 1.5913 2.5232 Frc consts -- 1.6664 1.6719 2.6975 IR Inten -- 9.8179 14.1778 0.4713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.02 0.04 -0.03 0.09 0.15 -0.08 2 6 -0.01 0.04 0.01 0.00 -0.02 -0.05 0.07 -0.12 0.08 3 6 0.02 -0.02 0.01 -0.02 0.03 0.01 -0.04 0.04 -0.01 4 6 0.04 0.05 0.01 -0.01 -0.01 0.01 -0.06 -0.07 0.00 5 1 0.01 0.01 -0.04 0.00 -0.04 0.00 -0.09 -0.12 0.05 6 1 0.03 -0.08 0.05 -0.06 0.06 -0.07 -0.07 0.09 -0.02 7 6 -0.10 -0.04 -0.04 0.02 0.00 0.01 0.07 0.03 0.02 8 1 0.29 0.02 0.16 -0.05 -0.01 -0.03 -0.17 -0.02 -0.11 9 1 0.30 0.05 0.12 -0.09 -0.02 -0.04 -0.20 -0.04 -0.06 10 6 0.00 0.09 -0.04 -0.02 0.00 -0.02 0.01 -0.04 0.03 11 1 0.15 -0.29 0.17 -0.04 -0.09 0.09 -0.07 0.22 -0.14 12 1 0.09 -0.23 0.17 0.00 -0.06 0.01 -0.06 0.15 -0.10 13 6 0.01 -0.03 0.02 0.04 0.11 -0.01 -0.03 -0.07 0.00 14 1 -0.01 0.03 0.07 -0.19 -0.42 -0.09 0.16 0.37 0.08 15 1 0.05 0.04 0.02 -0.17 -0.32 -0.05 0.13 0.24 0.04 16 6 -0.03 -0.01 -0.05 0.06 -0.03 0.12 -0.06 0.06 -0.11 17 1 0.11 0.01 0.21 -0.17 -0.02 -0.33 0.03 0.04 0.04 18 1 0.10 0.02 0.14 -0.20 -0.06 -0.28 0.07 0.04 0.09 19 6 -0.05 -0.03 0.06 -0.04 -0.03 0.04 -0.07 -0.08 0.09 20 1 0.19 -0.03 -0.25 0.07 -0.03 -0.07 0.02 -0.05 -0.01 21 1 0.14 0.05 -0.10 0.07 0.02 -0.05 0.09 0.06 -0.04 22 6 -0.02 0.08 0.02 -0.02 0.05 0.02 -0.02 0.07 0.02 23 1 0.07 -0.24 -0.08 0.05 -0.18 -0.05 0.06 -0.20 -0.07 24 1 0.12 -0.34 -0.10 0.07 -0.27 -0.09 0.14 -0.36 -0.09 25 6 0.03 0.01 -0.02 0.03 0.04 -0.02 0.03 0.04 -0.02 26 1 -0.03 -0.11 0.03 -0.08 -0.15 0.06 -0.07 -0.12 0.05 27 1 -0.10 -0.14 -0.01 -0.13 -0.22 0.07 -0.12 -0.20 0.07 28 6 -0.02 -0.01 0.01 0.03 -0.03 -0.02 0.04 -0.02 -0.02 29 1 0.08 -0.03 -0.03 -0.12 0.01 0.08 -0.21 0.04 0.12 30 1 0.02 0.01 -0.02 -0.06 0.04 0.07 -0.07 0.03 0.07 64 65 66 A A A Frequencies -- 1358.7989 1376.2762 1840.5340 Red. masses -- 4.5315 5.9291 11.4204 Frc consts -- 4.9294 6.6168 22.7939 IR Inten -- 19.7033 3.3391 1.7853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.19 0.00 0.11 0.22 -0.02 -0.01 -0.01 0.01 2 6 -0.01 0.09 0.01 -0.15 0.34 -0.03 0.01 -0.02 0.01 3 6 -0.10 -0.20 -0.08 0.05 -0.37 -0.10 0.67 0.06 0.05 4 6 -0.07 0.31 0.11 -0.08 -0.23 -0.06 -0.68 0.08 0.03 5 1 -0.02 0.02 -0.05 0.03 -0.04 0.05 -0.02 0.05 -0.03 6 1 0.00 0.00 0.02 -0.01 -0.07 0.08 0.03 0.05 -0.03 7 6 0.13 0.11 0.06 0.08 0.10 0.04 -0.08 -0.07 -0.03 8 1 -0.09 0.02 -0.06 0.10 0.05 0.04 -0.02 -0.05 -0.09 9 1 -0.04 0.03 -0.02 0.31 0.11 0.09 0.03 -0.01 0.04 10 6 0.01 -0.06 0.03 -0.01 -0.02 0.00 -0.01 0.00 -0.01 11 1 -0.17 0.32 -0.16 -0.12 0.18 -0.08 0.00 -0.03 -0.01 12 1 -0.08 0.18 -0.14 -0.04 0.08 -0.06 0.00 -0.01 0.01 13 6 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.04 0.07 -0.02 -0.05 -0.15 -0.07 0.00 0.00 0.00 15 1 0.02 0.05 0.00 -0.04 -0.05 -0.02 0.00 0.00 0.00 16 6 -0.01 -0.01 -0.01 0.05 -0.07 0.05 0.00 0.01 -0.01 17 1 0.06 -0.01 0.14 0.14 -0.08 0.36 -0.01 0.01 -0.01 18 1 0.08 -0.01 0.10 0.11 -0.02 0.14 0.00 0.00 -0.01 19 6 0.01 0.04 -0.01 -0.04 -0.05 0.04 0.00 0.01 -0.01 20 1 0.13 0.02 -0.22 -0.09 -0.03 0.18 0.01 0.01 -0.01 21 1 0.04 -0.01 -0.04 0.02 0.02 -0.01 0.00 0.00 0.00 22 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.00 -0.03 0.00 0.02 -0.04 -0.02 0.00 0.00 0.00 24 1 -0.04 -0.03 -0.03 0.05 -0.10 -0.02 0.00 0.00 0.00 25 6 0.02 0.08 -0.02 0.01 -0.01 0.00 0.01 0.00 -0.01 26 1 -0.13 -0.19 0.08 0.01 0.02 -0.01 0.00 0.00 0.00 27 1 -0.20 -0.36 0.25 0.03 0.07 -0.06 0.01 -0.04 0.02 28 6 0.14 -0.17 -0.08 -0.04 0.06 0.03 0.09 -0.07 -0.02 29 1 -0.01 -0.07 0.01 -0.19 0.08 0.07 -0.03 -0.01 0.02 30 1 -0.06 0.10 0.12 0.00 -0.02 -0.03 0.05 -0.10 -0.12 67 68 69 A A A Frequencies -- 2657.3703 2664.8877 2666.0960 Red. masses -- 1.0790 1.0777 1.0795 Frc consts -- 4.4893 4.5094 4.5210 IR Inten -- 7.5592 1.5258 14.6009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.06 0.00 0.00 0.01 6 1 0.02 -0.02 -0.06 0.00 0.01 0.02 0.01 -0.01 -0.02 7 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.05 8 1 0.01 0.02 -0.02 -0.05 -0.09 0.10 -0.15 -0.29 0.35 9 1 0.01 -0.02 -0.02 -0.06 0.10 0.10 -0.18 0.34 0.32 10 6 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 0.03 0.04 11 1 0.03 0.03 0.03 -0.08 -0.08 -0.09 -0.21 -0.23 -0.25 12 1 -0.07 0.02 0.07 0.12 -0.04 -0.12 0.32 -0.10 -0.32 13 6 -0.03 0.02 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 14 1 0.20 -0.11 0.14 -0.09 0.05 -0.06 -0.02 0.01 -0.01 15 1 0.21 -0.07 -0.24 -0.09 0.03 0.11 -0.05 0.02 0.05 16 6 0.06 0.00 -0.04 -0.01 0.00 0.01 0.02 0.00 -0.01 17 1 -0.35 0.36 0.17 0.08 -0.08 -0.04 -0.10 0.10 0.05 18 1 -0.40 -0.39 0.32 0.06 0.06 -0.05 -0.11 -0.11 0.09 19 6 -0.01 -0.01 -0.02 -0.03 -0.02 -0.03 0.01 0.00 0.01 20 1 0.04 0.13 0.03 0.11 0.31 0.06 -0.02 -0.07 -0.01 21 1 0.15 -0.05 0.19 0.30 -0.10 0.38 -0.06 0.02 -0.08 22 6 0.00 0.00 0.01 0.01 -0.01 0.04 0.00 0.00 -0.01 23 1 -0.07 0.00 -0.07 -0.32 0.01 -0.31 0.11 0.00 0.10 24 1 0.03 0.03 -0.05 0.17 0.14 -0.27 -0.06 -0.05 0.09 25 6 0.00 0.00 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 26 1 0.02 0.00 0.03 0.16 0.00 0.24 -0.08 0.00 -0.11 27 1 0.02 -0.01 -0.01 0.17 -0.13 -0.07 -0.08 0.06 0.03 28 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.03 -0.08 -0.02 0.01 0.03 0.01 30 1 0.00 0.00 0.00 -0.08 0.03 -0.09 0.03 -0.01 0.04 70 71 72 A A A Frequencies -- 2669.8645 2678.6467 2679.3130 Red. masses -- 1.0811 1.0865 1.0865 Frc consts -- 4.5405 4.5932 4.5954 IR Inten -- 13.9274 8.6157 9.8114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.02 0.06 0.00 0.00 -0.01 -0.01 -0.01 -0.05 6 1 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.03 7 6 0.00 0.00 -0.01 -0.02 0.00 0.03 0.01 0.00 -0.02 8 1 -0.02 -0.04 0.04 0.09 0.17 -0.21 -0.06 -0.12 0.14 9 1 -0.02 0.04 0.04 0.10 -0.18 -0.17 -0.07 0.12 0.11 10 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 11 1 -0.01 -0.01 -0.01 -0.07 -0.07 -0.08 0.06 0.07 0.07 12 1 0.01 0.00 -0.01 0.13 -0.04 -0.12 -0.11 0.03 0.10 13 6 -0.01 0.00 0.00 0.05 -0.02 -0.01 -0.03 0.01 0.01 14 1 0.06 -0.03 0.04 -0.31 0.18 -0.22 0.18 -0.11 0.13 15 1 0.06 -0.02 -0.07 -0.28 0.10 0.34 0.17 -0.06 -0.20 16 6 0.01 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 17 1 -0.05 0.05 0.03 -0.10 0.11 0.05 0.10 -0.10 -0.05 18 1 -0.03 -0.03 0.02 -0.17 -0.16 0.13 0.13 0.12 -0.10 19 6 0.03 0.02 0.03 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 20 1 -0.11 -0.30 -0.06 0.04 0.11 0.02 0.09 0.25 0.05 21 1 -0.27 0.09 -0.33 0.08 -0.03 0.10 0.18 -0.06 0.22 22 6 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.04 23 1 -0.03 0.00 -0.03 0.19 0.00 0.18 0.25 -0.01 0.23 24 1 0.02 0.01 -0.02 -0.14 -0.11 0.22 -0.19 -0.15 0.29 25 6 -0.05 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.28 0.00 0.41 0.01 0.00 0.01 -0.02 0.00 -0.03 27 1 0.33 -0.25 -0.12 0.02 -0.01 -0.01 -0.02 0.02 0.01 28 6 0.02 0.01 0.03 0.02 0.01 0.02 0.03 0.02 0.03 29 1 -0.11 -0.26 -0.07 -0.09 -0.22 -0.06 -0.12 -0.31 -0.09 30 1 -0.23 0.10 -0.28 -0.17 0.07 -0.20 -0.23 0.10 -0.28 73 74 75 A A A Frequencies -- 2686.3013 2686.8914 2735.1491 Red. masses -- 1.0897 1.0900 1.0487 Frc consts -- 4.6331 4.6364 4.6223 IR Inten -- 52.1582 79.1886 58.5718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 0.03 0.00 0.00 0.01 0.01 0.01 0.03 6 1 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.05 7 6 0.01 0.00 -0.02 -0.01 0.00 0.03 0.00 0.00 0.00 8 1 -0.06 -0.12 0.15 0.10 0.19 -0.24 -0.01 -0.02 0.03 9 1 -0.06 0.12 0.11 0.10 -0.18 -0.17 0.02 -0.03 -0.03 10 6 0.00 -0.02 -0.03 0.00 0.03 0.04 0.00 0.00 0.00 11 1 0.16 0.17 0.19 -0.23 -0.25 -0.27 -0.02 -0.03 -0.03 12 1 -0.17 0.05 0.17 0.25 -0.07 -0.24 -0.02 0.01 0.03 13 6 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 14 1 -0.17 0.09 -0.11 0.24 -0.14 0.16 0.06 -0.04 0.04 15 1 -0.10 0.03 0.13 0.15 -0.05 -0.18 0.00 0.00 -0.01 16 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.06 0.00 17 1 -0.04 0.04 0.02 0.04 -0.04 -0.02 0.52 -0.47 -0.26 18 1 -0.07 -0.06 0.05 0.09 0.08 -0.07 -0.39 -0.32 0.30 19 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 20 1 -0.04 -0.12 -0.03 -0.02 -0.05 -0.01 -0.08 -0.21 -0.06 21 1 -0.07 0.03 -0.09 -0.03 0.01 -0.04 0.08 -0.02 0.10 22 6 0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 0.00 0.00 23 1 -0.17 0.00 -0.16 -0.11 0.00 -0.10 0.02 0.00 0.02 24 1 0.16 0.13 -0.25 0.10 0.08 -0.16 0.00 0.00 -0.01 25 6 0.04 -0.02 0.01 0.03 -0.01 0.01 0.00 0.00 0.00 26 1 -0.17 -0.01 -0.26 -0.12 0.00 -0.18 -0.01 0.00 -0.02 27 1 -0.31 0.24 0.11 -0.22 0.17 0.08 0.03 -0.02 -0.01 28 6 0.03 0.02 0.03 0.02 0.01 0.02 0.00 0.00 0.00 29 1 -0.13 -0.31 -0.09 -0.09 -0.23 -0.06 -0.01 -0.02 -0.01 30 1 -0.20 0.09 -0.24 -0.14 0.06 -0.18 0.01 0.00 0.01 76 77 78 A A A Frequencies -- 2740.2603 2741.1998 2742.1227 Red. masses -- 1.0481 1.0451 1.0452 Frc consts -- 4.6370 4.6270 4.6304 IR Inten -- 65.9266 29.6723 24.6884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.05 0.06 0.22 0.02 0.02 0.08 0.00 0.00 0.00 6 1 0.04 -0.05 -0.18 0.00 -0.01 -0.02 0.00 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.01 -0.01 -0.02 -0.04 0.05 -0.03 -0.05 0.06 9 1 0.00 0.01 0.01 0.02 -0.04 -0.04 0.04 -0.07 -0.07 10 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 11 1 0.03 0.04 0.05 -0.06 -0.08 -0.09 0.20 0.25 0.27 12 1 0.03 -0.01 -0.03 -0.07 0.03 0.07 0.22 -0.09 -0.24 13 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.04 14 1 0.14 -0.08 0.08 -0.11 0.06 -0.06 0.44 -0.25 0.26 15 1 -0.10 0.04 0.10 0.08 -0.03 -0.09 -0.34 0.13 0.35 16 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 17 1 0.10 -0.09 -0.05 0.06 -0.05 -0.03 -0.03 0.03 0.02 18 1 -0.09 -0.07 0.07 -0.04 -0.04 0.03 0.01 0.01 -0.01 19 6 0.00 -0.05 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 20 1 0.25 0.62 0.17 0.06 0.16 0.04 -0.04 -0.11 -0.03 21 1 -0.31 0.06 -0.37 -0.10 0.02 -0.12 0.05 -0.01 0.06 22 6 -0.01 -0.01 0.00 0.03 0.00 -0.01 0.01 0.00 0.00 23 1 0.11 -0.01 0.12 -0.24 0.02 -0.26 -0.12 0.01 -0.13 24 1 0.10 0.09 -0.19 -0.18 -0.16 0.33 -0.09 -0.08 0.17 25 6 0.00 0.00 0.00 0.01 -0.02 -0.04 0.00 0.00 -0.01 26 1 -0.02 0.00 -0.02 0.29 -0.02 0.39 0.06 0.00 0.07 27 1 0.03 -0.02 -0.01 -0.44 0.32 0.12 -0.09 0.07 0.03 28 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 29 1 0.02 0.04 0.01 0.04 0.09 0.03 -0.01 -0.01 0.00 30 1 -0.02 0.01 -0.03 -0.02 0.00 -0.02 0.01 -0.01 0.02 79 80 81 A A A Frequencies -- 2743.6363 2744.2755 2746.0074 Red. masses -- 1.0473 1.0512 1.0545 Frc consts -- 4.6449 4.6644 4.6850 IR Inten -- 15.7405 29.7051 15.8376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.02 -0.06 -0.02 -0.02 -0.08 0.00 0.00 0.01 6 1 0.01 -0.01 -0.03 -0.02 0.02 0.07 0.01 -0.02 -0.06 7 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 8 1 -0.21 -0.34 0.48 0.07 0.12 -0.16 0.05 0.08 -0.12 9 1 0.24 -0.40 -0.43 -0.08 0.13 0.14 -0.09 0.14 0.15 10 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.05 0.01 -0.01 11 1 -0.08 -0.10 -0.11 0.08 0.10 0.12 -0.23 -0.29 -0.33 12 1 -0.07 0.03 0.09 0.10 -0.04 -0.12 -0.37 0.14 0.41 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 14 1 0.03 -0.02 0.02 -0.01 0.00 0.00 0.28 -0.15 0.16 15 1 -0.04 0.01 0.04 0.02 -0.01 -0.02 -0.29 0.10 0.31 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 -0.05 0.04 0.02 0.01 0.00 0.00 -0.05 0.05 0.03 18 1 0.04 0.03 -0.03 0.00 0.00 0.00 0.02 0.02 -0.02 19 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 20 1 -0.01 -0.03 -0.01 -0.04 -0.10 -0.03 -0.03 -0.07 -0.02 21 1 0.03 -0.01 0.04 0.09 -0.02 0.10 0.05 -0.01 0.06 22 6 -0.02 -0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 23 1 0.16 -0.01 0.17 0.34 -0.02 0.36 0.04 0.00 0.04 24 1 0.09 0.08 -0.17 0.18 0.16 -0.34 0.02 0.01 -0.03 25 6 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.00 0.00 -0.01 26 1 0.05 0.00 0.06 0.26 -0.01 0.36 0.04 0.00 0.06 27 1 -0.05 0.03 0.01 -0.31 0.22 0.08 -0.05 0.03 0.01 28 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.06 0.12 0.04 0.08 0.17 0.06 0.01 0.02 0.01 30 1 -0.07 0.02 -0.09 -0.07 0.02 -0.08 -0.01 0.00 -0.01 82 83 84 A A A Frequencies -- 2747.8668 2752.0498 2760.2089 Red. masses -- 1.0505 1.0718 1.0731 Frc consts -- 4.6734 4.7825 4.8169 IR Inten -- 31.6089 81.9063 69.1334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.03 -0.01 -0.02 -0.06 2 6 0.00 0.00 0.00 0.01 -0.02 -0.06 0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.02 0.06 -0.09 -0.11 -0.38 0.19 0.23 0.81 6 1 -0.01 0.02 0.06 -0.18 0.22 0.79 -0.10 0.12 0.44 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.04 -0.05 -0.01 -0.01 0.02 -0.01 -0.02 0.03 9 1 -0.03 0.04 0.04 0.00 0.00 -0.01 0.01 -0.02 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.01 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 12 1 0.01 0.00 -0.01 -0.04 0.01 0.04 -0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.04 -0.02 0.02 -0.01 0.01 -0.01 15 1 0.00 0.00 0.00 -0.05 0.02 0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 0.03 -0.03 -0.02 -0.03 0.03 0.02 18 1 -0.01 -0.01 0.01 -0.10 -0.09 0.07 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 20 1 -0.01 -0.03 -0.01 0.07 0.16 0.05 -0.02 -0.04 -0.02 21 1 0.01 0.00 0.01 -0.13 0.03 -0.16 0.09 -0.03 0.11 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.09 0.00 -0.10 -0.01 0.00 -0.01 0.04 0.00 0.04 24 1 -0.04 -0.04 0.08 0.01 0.00 -0.01 0.01 0.01 -0.03 25 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.12 0.00 -0.17 -0.01 0.00 -0.02 0.01 0.00 0.01 27 1 0.09 -0.06 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 28 6 0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.27 0.59 0.20 -0.01 -0.02 -0.01 -0.02 -0.04 -0.01 30 1 -0.41 0.13 -0.49 0.01 0.00 0.01 0.03 -0.01 0.04 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1077.468062646.136553044.83785 X 1.00000 0.00032 -0.00006 Y -0.00032 0.99999 0.00448 Z 0.00006 -0.00448 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08039 0.03273 0.02845 Rotational constants (GHZ): 1.67498 0.68203 0.59272 1 imaginary frequencies ignored. Zero-point vibrational energy 662333.3 (Joules/Mol) 158.30146 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.87 110.18 155.30 264.80 309.16 (Kelvin) 328.74 397.48 452.44 587.07 619.49 641.42 664.46 708.61 795.22 849.12 991.45 1098.59 1154.47 1165.55 1210.71 1238.36 1268.79 1292.91 1333.38 1348.41 1356.49 1363.19 1437.07 1474.34 1495.76 1521.13 1556.62 1569.52 1588.10 1600.46 1609.77 1647.36 1665.94 1674.35 1687.44 1695.16 1701.57 1725.75 1738.01 1747.67 1789.16 1790.69 1812.90 1822.76 1828.14 1831.36 1847.37 1849.16 1850.70 1855.07 1860.60 1863.37 1872.63 1899.67 1913.76 1921.32 1938.08 1955.01 1980.15 2648.11 3823.36 3834.17 3835.91 3841.33 3853.97 3854.93 3864.98 3865.83 3935.26 3942.62 3943.97 3945.30 3947.48 3948.40 3950.89 3953.56 3959.58 3971.32 Zero-point correction= 0.252269 (Hartree/Particle) Thermal correction to Energy= 0.263039 Thermal correction to Enthalpy= 0.263983 Thermal correction to Gibbs Free Energy= 0.215774 Sum of electronic and zero-point Energies= 0.325653 Sum of electronic and thermal Energies= 0.336422 Sum of electronic and thermal Enthalpies= 0.337366 Sum of electronic and thermal Free Energies= 0.289157 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.059 44.141 101.464 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.541 Vibrational 163.282 38.180 29.765 Vibration 1 0.596 1.977 4.712 Vibration 2 0.599 1.965 3.977 Vibration 3 0.606 1.943 3.306 Vibration 4 0.631 1.862 2.287 Vibration 5 0.645 1.818 2.002 Vibration 6 0.651 1.798 1.891 Vibration 7 0.678 1.717 1.557 Vibration 8 0.702 1.646 1.339 Vibration 9 0.773 1.453 0.934 Vibration 10 0.792 1.404 0.857 Vibration 11 0.805 1.370 0.809 Vibration 12 0.820 1.335 0.761 Vibration 13 0.848 1.267 0.677 Vibration 14 0.908 1.134 0.539 Vibration 15 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.563802D-99 -99.248873 -228.528976 Total V=0 0.612015D+17 16.786762 38.652949 Vib (Bot) 0.658713-113 -113.181304 -260.609583 Vib (Bot) 1 0.391908D+01 0.593184 1.365856 Vib (Bot) 2 0.269069D+01 0.429864 0.989798 Vib (Bot) 3 0.189835D+01 0.278376 0.640984 Vib (Bot) 4 0.108977D+01 0.037335 0.085967 Vib (Bot) 5 0.922487D+00 -0.035040 -0.080682 Vib (Bot) 6 0.862585D+00 -0.064198 -0.147822 Vib (Bot) 7 0.697310D+00 -0.156574 -0.360525 Vib (Bot) 8 0.599755D+00 -0.222026 -0.511234 Vib (Bot) 9 0.434233D+00 -0.362277 -0.834173 Vib (Bot) 10 0.404497D+00 -0.393085 -0.905112 Vib (Bot) 11 0.385966D+00 -0.413450 -0.952005 Vib (Bot) 12 0.367737D+00 -0.434462 -1.000387 Vib (Bot) 13 0.335916D+00 -0.473769 -1.090894 Vib (Bot) 14 0.283196D+00 -0.547913 -1.261616 Vib (Bot) 15 0.255569D+00 -0.592492 -1.364263 Vib (V=0) 0.715042D+03 2.854332 6.572341 Vib (V=0) 1 0.445084D+01 0.648442 1.493093 Vib (V=0) 2 0.323675D+01 0.510110 1.174571 Vib (V=0) 3 0.246309D+01 0.391480 0.901417 Vib (V=0) 4 0.169900D+01 0.230193 0.530039 Vib (V=0) 5 0.154928D+01 0.190129 0.437789 Vib (V=0) 6 0.149702D+01 0.175228 0.403478 Vib (V=0) 7 0.135805D+01 0.132914 0.306046 Vib (V=0) 8 0.128084D+01 0.107494 0.247513 Vib (V=0) 9 0.116224D+01 0.065295 0.150347 Vib (V=0) 10 0.114313D+01 0.058096 0.133771 Vib (V=0) 11 0.113164D+01 0.053709 0.123669 Vib (V=0) 12 0.112067D+01 0.049478 0.113926 Vib (V=0) 13 0.110236D+01 0.042324 0.097455 Vib (V=0) 14 0.107463D+01 0.031259 0.071977 Vib (V=0) 15 0.106153D+01 0.025932 0.059711 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.105472D+07 6.023137 13.868785 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064807735 -0.000949669 0.000729630 2 6 -0.064806340 0.000926936 -0.000754464 3 6 -0.000013075 0.000017938 0.000011084 4 6 0.000004675 -0.000013154 -0.000003751 5 1 0.000007097 -0.000003424 -0.000000114 6 1 0.000002060 -0.000000219 0.000008105 7 6 -0.000007437 0.000010250 -0.000014374 8 1 -0.000000016 0.000000560 0.000003723 9 1 -0.000002609 0.000000534 0.000004642 10 6 0.000007754 0.000001855 0.000003884 11 1 0.000000306 -0.000000068 -0.000001331 12 1 -0.000000744 -0.000001619 -0.000000309 13 6 -0.000002592 0.000000458 0.000003951 14 1 0.000001081 -0.000000457 -0.000000114 15 1 0.000001707 -0.000000612 -0.000001778 16 6 -0.000003407 -0.000006920 0.000006685 17 1 -0.000001135 0.000003552 -0.000001019 18 1 -0.000001752 0.000002931 -0.000002404 19 6 -0.000003879 0.000005788 0.000006213 20 1 -0.000001987 -0.000002170 -0.000003328 21 1 0.000003510 -0.000000769 -0.000001363 22 6 0.000000682 -0.000003679 -0.000001921 23 1 -0.000000101 0.000001227 -0.000000761 24 1 -0.000000612 -0.000001327 0.000002926 25 6 -0.000000094 0.000001166 0.000004424 26 1 -0.000000165 -0.000000897 -0.000000463 27 1 -0.000003276 0.000001631 -0.000000235 28 6 0.000010019 0.000001668 0.000000803 29 1 0.000003803 0.000005598 0.000003172 30 1 -0.000001208 0.000002892 -0.000001511 ------------------------------------------------------------------- Cartesian Forces: Max 0.064807735 RMS 0.009662510 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058728195 RMS 0.004573372 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00073 0.00215 0.00277 0.00311 0.00503 Eigenvalues --- 0.00848 0.00975 0.01313 0.01744 0.02355 Eigenvalues --- 0.02386 0.02787 0.03041 0.03063 0.03083 Eigenvalues --- 0.03117 0.03177 0.03383 0.03429 0.03464 Eigenvalues --- 0.03495 0.03676 0.04059 0.04468 0.04508 Eigenvalues --- 0.04643 0.05827 0.05981 0.06152 0.06653 Eigenvalues --- 0.06685 0.06762 0.06852 0.07160 0.07176 Eigenvalues --- 0.07260 0.07356 0.07504 0.07616 0.08259 Eigenvalues --- 0.08743 0.09281 0.09540 0.09556 0.09669 Eigenvalues --- 0.12428 0.12938 0.13217 0.14333 0.15659 Eigenvalues --- 0.16424 0.16907 0.24234 0.24510 0.24590 Eigenvalues --- 0.24630 0.25242 0.25379 0.25401 0.25409 Eigenvalues --- 0.25437 0.25455 0.25467 0.25573 0.26154 Eigenvalues --- 0.26287 0.26788 0.26968 0.27486 0.27504 Eigenvalues --- 0.30266 0.31545 0.33357 0.34617 0.34704 Eigenvalues --- 0.34981 0.36137 0.37644 0.38645 0.40809 Eigenvalues --- 0.45459 0.46796 0.660581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 77.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048720 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.05873 0.00000 0.00000 0.00000 4.15740 R2 2.82653 -0.00224 0.00000 -0.00003 -0.00003 2.82650 R3 2.03099 0.00000 0.00000 0.00000 0.00000 2.03099 R4 2.81900 -0.00011 0.00000 0.00000 0.00000 2.81899 R5 2.82449 -0.00223 0.00000 0.00007 0.00007 2.82456 R6 2.03373 -0.00001 0.00000 -0.00005 -0.00005 2.03368 R7 2.82004 -0.00022 0.00000 0.00002 0.00002 2.82006 R8 2.53797 -0.00611 0.00000 -0.00002 -0.00002 2.53795 R9 2.81081 -0.00050 0.00000 -0.00001 -0.00001 2.81079 R10 2.80896 -0.00075 0.00000 0.00001 0.00001 2.80897 R11 2.09252 0.00000 0.00000 -0.00003 -0.00003 2.09249 R12 2.09303 0.00000 0.00000 0.00002 0.00002 2.09305 R13 2.92105 0.00019 0.00000 0.00003 0.00003 2.92108 R14 2.08685 0.00000 0.00000 -0.00001 -0.00001 2.08684 R15 2.09120 0.00000 0.00000 0.00000 0.00000 2.09120 R16 2.91040 0.00057 0.00000 0.00002 0.00002 2.91042 R17 2.08662 0.00000 0.00000 0.00000 0.00000 2.08662 R18 2.09221 0.00000 0.00000 -0.00002 -0.00002 2.09220 R19 2.92406 0.00045 0.00000 0.00004 0.00004 2.92410 R20 2.09243 0.00000 0.00000 -0.00002 -0.00002 2.09241 R21 2.09744 0.00000 0.00000 0.00000 0.00000 2.09744 R22 2.08754 0.00000 0.00000 0.00002 0.00002 2.08756 R23 2.09767 0.00000 0.00000 0.00002 0.00002 2.09768 R24 2.92492 0.00074 0.00000 -0.00002 -0.00002 2.92490 R25 2.09142 0.00000 0.00000 0.00000 0.00000 2.09143 R26 2.08814 0.00000 0.00000 0.00001 0.00001 2.08815 R27 2.91045 0.00049 0.00000 0.00000 0.00000 2.91046 R28 2.09246 0.00000 0.00000 0.00000 0.00000 2.09245 R29 2.08782 0.00000 0.00000 0.00001 0.00001 2.08783 R30 2.92277 0.00010 0.00000 0.00000 0.00000 2.92277 R31 2.08854 0.00001 0.00000 0.00003 0.00003 2.08858 R32 2.09364 0.00000 0.00000 0.00000 0.00000 2.09365 A1 2.09565 0.00027 0.00000 0.00003 0.00003 2.09568 A2 1.96775 -0.00088 0.00000 0.00005 0.00005 1.96780 A3 2.09107 0.00025 0.00000 0.00005 0.00005 2.09112 A4 2.08597 0.00036 0.00000 0.00009 0.00009 2.08605 A5 2.00042 -0.00105 0.00000 -0.00017 -0.00017 2.00026 A6 2.08146 0.00036 0.00000 0.00003 0.00003 2.08149 A7 1.86048 -0.00965 0.00000 -0.00003 -0.00003 1.86045 A8 2.07133 0.00327 0.00000 0.00001 0.00001 2.07134 A9 2.33535 0.00642 0.00000 0.00000 0.00000 2.33535 A10 1.86237 -0.00931 0.00000 0.00003 0.00003 1.86241 A11 2.05015 0.00280 0.00000 0.00018 0.00018 2.05033 A12 2.34930 0.00657 0.00000 -0.00023 -0.00023 2.34907 A13 1.93447 0.00030 0.00000 0.00009 0.00009 1.93456 A14 1.92568 0.00069 0.00000 -0.00003 -0.00003 1.92566 A15 1.90363 -0.00160 0.00000 -0.00008 -0.00008 1.90354 A16 1.85149 -0.00022 0.00000 0.00002 0.00002 1.85151 A17 1.92307 0.00062 0.00000 0.00003 0.00003 1.92309 A18 1.92530 0.00028 0.00000 -0.00003 -0.00003 1.92527 A19 1.91501 0.00023 0.00000 0.00001 0.00001 1.91503 A20 1.90898 0.00009 0.00000 -0.00001 -0.00001 1.90897 A21 1.95632 -0.00052 0.00000 -0.00003 -0.00003 1.95630 A22 1.85705 -0.00008 0.00000 0.00002 0.00002 1.85707 A23 1.91677 -0.00003 0.00000 0.00002 0.00002 1.91679 A24 1.90702 0.00034 0.00000 -0.00001 -0.00001 1.90700 A25 1.91636 -0.00015 0.00000 -0.00002 -0.00002 1.91633 A26 1.90262 -0.00047 0.00000 -0.00001 -0.00001 1.90261 A27 1.96537 0.00103 0.00000 0.00005 0.00005 1.96543 A28 1.85849 0.00016 0.00000 0.00001 0.00001 1.85850 A29 1.91299 -0.00026 0.00000 -0.00002 -0.00002 1.91297 A30 1.90487 -0.00036 0.00000 -0.00001 -0.00001 1.90486 A31 1.93416 -0.00029 0.00000 -0.00001 -0.00001 1.93415 A32 1.92740 -0.00009 0.00000 0.00000 0.00000 1.92740 A33 1.92532 0.00027 0.00000 -0.00004 -0.00004 1.92527 A34 1.91941 0.00034 0.00000 0.00000 0.00000 1.91941 A35 1.91019 -0.00017 0.00000 -0.00001 -0.00001 1.91018 A36 1.84538 -0.00004 0.00000 0.00006 0.00006 1.84544 A37 1.95460 -0.00014 0.00000 -0.00004 -0.00004 1.95456 A38 1.92658 0.00009 0.00000 -0.00006 -0.00006 1.92652 A39 1.88814 0.00007 0.00000 0.00008 0.00008 1.88822 A40 1.85399 0.00001 0.00000 0.00001 0.00001 1.85399 A41 1.92408 0.00026 0.00000 -0.00003 -0.00003 1.92405 A42 1.91655 -0.00030 0.00000 0.00005 0.00005 1.91660 A43 1.90275 0.00030 0.00000 0.00000 0.00000 1.90275 A44 1.90982 -0.00008 0.00000 -0.00001 -0.00001 1.90981 A45 1.96979 -0.00036 0.00000 0.00003 0.00003 1.96982 A46 1.85676 -0.00006 0.00000 0.00001 0.00001 1.85677 A47 1.90972 0.00021 0.00000 -0.00002 -0.00002 1.90970 A48 1.91156 0.00001 0.00000 -0.00001 -0.00001 1.91155 A49 1.90695 -0.00059 0.00000 -0.00001 -0.00001 1.90694 A50 1.91292 0.00037 0.00000 -0.00001 -0.00001 1.91291 A51 1.97100 0.00036 0.00000 0.00000 0.00000 1.97101 A52 1.85822 0.00006 0.00000 0.00002 0.00002 1.85824 A53 1.89945 0.00010 0.00000 0.00000 0.00000 1.89946 A54 1.91183 -0.00032 0.00000 0.00000 0.00000 1.91182 A55 1.87685 -0.00140 0.00000 0.00003 0.00003 1.87688 A56 1.95480 0.00094 0.00000 -0.00004 -0.00004 1.95476 A57 1.92615 -0.00009 0.00000 0.00004 0.00004 1.92619 A58 1.92535 0.00017 0.00000 -0.00002 -0.00002 1.92533 A59 1.92426 0.00062 0.00000 0.00002 0.00002 1.92427 A60 1.85707 -0.00019 0.00000 -0.00001 -0.00001 1.85706 D1 -1.69914 0.00048 0.00000 0.00056 0.00056 -1.69858 D2 1.63089 -0.00052 0.00000 0.00065 0.00065 1.63154 D3 1.96691 0.00109 0.00000 0.00030 0.00030 1.96721 D4 -0.98625 0.00009 0.00000 0.00040 0.00040 -0.98585 D5 3.05569 -0.00048 0.00000 -0.00028 -0.00028 3.05540 D6 -1.16566 -0.00049 0.00000 -0.00034 -0.00034 -1.16600 D7 0.93174 -0.00076 0.00000 -0.00027 -0.00027 0.93147 D8 0.43703 0.00013 0.00000 -0.00053 -0.00053 0.43650 D9 2.49886 0.00011 0.00000 -0.00059 -0.00059 2.49827 D10 -1.68692 -0.00016 0.00000 -0.00052 -0.00052 -1.68744 D11 1.65358 -0.00034 0.00000 0.00053 0.00053 1.65411 D12 -1.65346 0.00043 0.00000 0.00045 0.00045 -1.65301 D13 -1.98880 -0.00093 0.00000 0.00045 0.00045 -1.98835 D14 0.98735 -0.00016 0.00000 0.00036 0.00036 0.98771 D15 -0.42267 0.00068 0.00000 -0.00082 -0.00082 -0.42349 D16 -2.55400 0.00051 0.00000 -0.00083 -0.00083 -2.55483 D17 1.69561 0.00045 0.00000 -0.00087 -0.00087 1.69474 D18 2.21952 0.00010 0.00000 -0.00089 -0.00089 2.21863 D19 0.08819 -0.00006 0.00000 -0.00090 -0.00090 0.08729 D20 -1.94538 -0.00013 0.00000 -0.00094 -0.00094 -1.94632 D21 0.00987 -0.00003 0.00000 -0.00028 -0.00028 0.00959 D22 2.91584 0.00003 0.00000 -0.00032 -0.00032 2.91552 D23 -2.93015 -0.00008 0.00000 -0.00017 -0.00017 -2.93033 D24 -0.02419 -0.00002 0.00000 -0.00021 -0.00021 -0.02440 D25 1.70153 0.00018 0.00000 0.00035 0.00035 1.70188 D26 -2.53608 0.00052 0.00000 0.00042 0.00042 -2.53566 D27 -0.41868 0.00026 0.00000 0.00032 0.00032 -0.41836 D28 -1.66054 -0.00081 0.00000 0.00023 0.00023 -1.66031 D29 0.38504 -0.00048 0.00000 0.00030 0.00030 0.38534 D30 2.50244 -0.00073 0.00000 0.00020 0.00020 2.50264 D31 0.90252 -0.00027 0.00000 -0.00028 -0.00028 0.90224 D32 3.02060 -0.00041 0.00000 -0.00031 -0.00031 3.02028 D33 -1.19704 -0.00012 0.00000 -0.00033 -0.00033 -1.19738 D34 -1.98433 0.00078 0.00000 -0.00021 -0.00021 -1.98454 D35 0.13375 0.00063 0.00000 -0.00025 -0.00025 0.13350 D36 2.19929 0.00093 0.00000 -0.00027 -0.00027 2.19903 D37 -2.70599 -0.00013 0.00000 -0.00047 -0.00047 -2.70647 D38 1.54628 -0.00021 0.00000 -0.00050 -0.00050 1.54579 D39 -0.57156 -0.00036 0.00000 -0.00046 -0.00046 -0.57201 D40 1.45008 0.00013 0.00000 -0.00055 -0.00055 1.44953 D41 -0.58083 0.00005 0.00000 -0.00057 -0.00057 -0.58141 D42 -2.69867 -0.00010 0.00000 -0.00053 -0.00053 -2.69920 D43 -0.58836 -0.00014 0.00000 -0.00058 -0.00058 -0.58894 D44 -2.61927 -0.00022 0.00000 -0.00060 -0.00060 -2.61987 D45 1.54608 -0.00037 0.00000 -0.00056 -0.00056 1.54552 D46 -3.04964 0.00012 0.00000 -0.00005 -0.00005 -3.04969 D47 -1.01989 -0.00004 0.00000 -0.00006 -0.00006 -1.01994 D48 1.09678 -0.00015 0.00000 -0.00004 -0.00004 1.09674 D49 -0.91621 0.00004 0.00000 -0.00003 -0.00003 -0.91624 D50 1.11355 -0.00012 0.00000 -0.00004 -0.00004 1.11351 D51 -3.05297 -0.00023 0.00000 -0.00002 -0.00002 -3.05299 D52 1.11457 0.00012 0.00000 -0.00001 -0.00001 1.11457 D53 -3.13885 -0.00004 0.00000 -0.00002 -0.00002 -3.13887 D54 -1.02219 -0.00015 0.00000 0.00000 0.00000 -1.02219 D55 -0.54148 0.00034 0.00000 0.00072 0.00072 -0.54076 D56 1.59451 0.00026 0.00000 0.00072 0.00072 1.59524 D57 -2.66864 0.00031 0.00000 0.00079 0.00079 -2.66785 D58 -2.68014 0.00001 0.00000 0.00073 0.00073 -2.67941 D59 -0.54415 -0.00007 0.00000 0.00073 0.00073 -0.54341 D60 1.47588 -0.00002 0.00000 0.00080 0.00080 1.47668 D61 1.57391 0.00017 0.00000 0.00074 0.00074 1.57465 D62 -2.57329 0.00009 0.00000 0.00074 0.00074 -2.57254 D63 -0.55326 0.00014 0.00000 0.00081 0.00081 -0.55245 D64 1.17919 -0.00001 0.00000 0.00003 0.00003 1.17922 D65 -3.07990 0.00005 0.00000 0.00004 0.00004 -3.07986 D66 -0.94666 -0.00024 0.00000 0.00004 0.00004 -0.94661 D67 -0.96345 -0.00004 0.00000 0.00005 0.00005 -0.96340 D68 1.06065 0.00002 0.00000 0.00006 0.00006 1.06070 D69 -3.08930 -0.00027 0.00000 0.00006 0.00006 -3.08924 D70 -3.00032 -0.00003 0.00000 0.00003 0.00003 -3.00029 D71 -0.97623 0.00003 0.00000 0.00004 0.00004 -0.97619 D72 1.15702 -0.00026 0.00000 0.00004 0.00004 1.15706 D73 -1.16449 0.00036 0.00000 0.00002 0.00002 -1.16447 D74 3.08873 0.00041 0.00000 0.00001 0.00001 3.08874 D75 0.95206 0.00030 0.00000 0.00002 0.00002 0.95208 D76 2.99679 0.00008 0.00000 0.00002 0.00002 2.99681 D77 0.96682 0.00014 0.00000 0.00001 0.00001 0.96683 D78 -1.16985 0.00002 0.00000 0.00002 0.00002 -1.16983 D79 0.96778 0.00002 0.00000 0.00003 0.00003 0.96780 D80 -1.06219 0.00008 0.00000 0.00001 0.00001 -1.06218 D81 3.08432 -0.00003 0.00000 0.00003 0.00003 3.08435 D82 -0.87110 0.00101 0.00000 0.00012 0.00012 -0.87098 D83 -3.00750 0.00066 0.00000 0.00017 0.00017 -3.00733 D84 1.22966 0.00042 0.00000 0.00019 0.00019 1.22985 D85 1.24969 0.00057 0.00000 0.00011 0.00011 1.24980 D86 -0.88671 0.00021 0.00000 0.00016 0.00016 -0.88655 D87 -2.93273 -0.00003 0.00000 0.00018 0.00018 -2.93255 D88 -3.00838 0.00052 0.00000 0.00013 0.00013 -3.00825 D89 1.13840 0.00016 0.00000 0.00018 0.00018 1.13858 D90 -0.90762 -0.00008 0.00000 0.00020 0.00020 -0.90742 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001786 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-2.180486D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 -DE/DX = -0.0587 ! ! R2 R(1,4) 1.4957 -DE/DX = -0.0022 ! ! R3 R(1,5) 1.0748 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4917 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.4947 -DE/DX = -0.0022 ! ! R6 R(2,6) 1.0762 -DE/DX = 0.0 ! ! R7 R(2,16) 1.4923 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.343 -DE/DX = -0.0061 ! ! R9 R(3,7) 1.4874 -DE/DX = -0.0005 ! ! R10 R(4,28) 1.4864 -DE/DX = -0.0008 ! ! R11 R(7,8) 1.1073 -DE/DX = 0.0 ! ! R12 R(7,9) 1.1076 -DE/DX = 0.0 ! ! R13 R(7,10) 1.5458 -DE/DX = 0.0002 ! ! R14 R(10,11) 1.1043 -DE/DX = 0.0 ! ! R15 R(10,12) 1.1066 -DE/DX = 0.0 ! ! R16 R(10,13) 1.5401 -DE/DX = 0.0006 ! ! R17 R(13,14) 1.1042 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1072 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5473 -DE/DX = 0.0004 ! ! R20 R(16,17) 1.1073 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1099 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1047 -DE/DX = 0.0 ! ! R23 R(19,21) 1.11 -DE/DX = 0.0 ! ! R24 R(19,22) 1.5478 -DE/DX = 0.0007 ! ! R25 R(22,23) 1.1067 -DE/DX = 0.0 ! ! R26 R(22,24) 1.105 -DE/DX = 0.0 ! ! R27 R(22,25) 1.5401 -DE/DX = 0.0005 ! ! R28 R(25,26) 1.1073 -DE/DX = 0.0 ! ! R29 R(25,27) 1.1048 -DE/DX = 0.0 ! ! R30 R(25,28) 1.5467 -DE/DX = 0.0001 ! ! R31 R(28,29) 1.1052 -DE/DX = 0.0 ! ! R32 R(28,30) 1.1079 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.0717 -DE/DX = 0.0003 ! ! A2 A(4,1,19) 112.7437 -DE/DX = -0.0009 ! ! A3 A(5,1,19) 119.8095 -DE/DX = 0.0003 ! ! A4 A(3,2,6) 119.5171 -DE/DX = 0.0004 ! ! A5 A(3,2,16) 114.6159 -DE/DX = -0.0011 ! ! A6 A(6,2,16) 119.259 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 106.5977 -DE/DX = -0.0097 ! ! A8 A(2,3,7) 118.6783 -DE/DX = 0.0033 ! ! A9 A(4,3,7) 133.8055 -DE/DX = 0.0064 ! ! A10 A(1,4,3) 106.7062 -DE/DX = -0.0093 ! ! A11 A(1,4,28) 117.4652 -DE/DX = 0.0028 ! ! A12 A(3,4,28) 134.605 -DE/DX = 0.0066 ! ! A13 A(3,7,8) 110.8369 -DE/DX = 0.0003 ! ! A14 A(3,7,9) 110.3335 -DE/DX = 0.0007 ! ! A15 A(3,7,10) 109.0698 -DE/DX = -0.0016 ! ! A16 A(8,7,9) 106.0825 -DE/DX = -0.0002 ! ! A17 A(8,7,10) 110.1836 -DE/DX = 0.0006 ! ! A18 A(9,7,10) 110.3114 -DE/DX = 0.0003 ! ! A19 A(7,10,11) 109.7221 -DE/DX = 0.0002 ! ! A20 A(7,10,12) 109.3766 -DE/DX = 0.0001 ! ! A21 A(7,10,13) 112.0891 -DE/DX = -0.0005 ! ! A22 A(11,10,12) 106.4014 -DE/DX = -0.0001 ! ! A23 A(11,10,13) 109.8229 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.2639 -DE/DX = 0.0003 ! ! A25 A(10,13,14) 109.7991 -DE/DX = -0.0001 ! ! A26 A(10,13,15) 109.0123 -DE/DX = -0.0005 ! ! A27 A(10,13,16) 112.6077 -DE/DX = 0.001 ! ! A28 A(14,13,15) 106.4837 -DE/DX = 0.0002 ! ! A29 A(14,13,16) 109.6062 -DE/DX = -0.0003 ! ! A30 A(15,13,16) 109.1408 -DE/DX = -0.0004 ! ! A31 A(2,16,13) 110.8189 -DE/DX = -0.0003 ! ! A32 A(2,16,17) 110.4318 -DE/DX = -0.0001 ! ! A33 A(2,16,18) 110.3126 -DE/DX = 0.0003 ! ! A34 A(13,16,17) 109.9739 -DE/DX = 0.0003 ! ! A35 A(13,16,18) 109.446 -DE/DX = -0.0002 ! ! A36 A(17,16,18) 105.7326 -DE/DX = 0.0 ! ! A37 A(1,19,20) 111.9902 -DE/DX = -0.0001 ! ! A38 A(1,19,21) 110.385 -DE/DX = 0.0001 ! ! A39 A(1,19,22) 108.1826 -DE/DX = 0.0001 ! ! A40 A(20,19,21) 106.2258 -DE/DX = 0.0 ! ! A41 A(20,19,22) 110.2415 -DE/DX = 0.0003 ! ! A42 A(21,19,22) 109.8104 -DE/DX = -0.0003 ! ! A43 A(19,22,23) 109.0197 -DE/DX = 0.0003 ! ! A44 A(19,22,24) 109.4245 -DE/DX = -0.0001 ! ! A45 A(19,22,25) 112.8607 -DE/DX = -0.0004 ! ! A46 A(23,22,24) 106.3844 -DE/DX = -0.0001 ! ! A47 A(23,22,25) 109.419 -DE/DX = 0.0002 ! ! A48 A(24,22,25) 109.5241 -DE/DX = 0.0 ! ! A49 A(22,25,26) 109.2602 -DE/DX = -0.0006 ! ! A50 A(22,25,27) 109.6025 -DE/DX = 0.0004 ! ! A51 A(22,25,28) 112.9302 -DE/DX = 0.0004 ! ! A52 A(26,25,27) 106.4683 -DE/DX = 0.0001 ! ! A53 A(26,25,28) 108.8306 -DE/DX = 0.0001 ! ! A54 A(27,25,28) 109.5395 -DE/DX = -0.0003 ! ! A55 A(4,28,25) 107.5356 -DE/DX = -0.0014 ! ! A56 A(4,28,29) 112.0018 -DE/DX = 0.0009 ! ! A57 A(4,28,30) 110.3603 -DE/DX = -0.0001 ! ! A58 A(25,28,29) 110.3146 -DE/DX = 0.0002 ! ! A59 A(25,28,30) 110.2517 -DE/DX = 0.0006 ! ! A60 A(29,28,30) 106.4023 -DE/DX = -0.0002 ! ! D1 D(5,1,4,3) -97.3534 -DE/DX = 0.0005 ! ! D2 D(5,1,4,28) 93.4431 -DE/DX = -0.0005 ! ! D3 D(19,1,4,3) 112.6956 -DE/DX = 0.0011 ! ! D4 D(19,1,4,28) -56.5079 -DE/DX = 0.0001 ! ! D5 D(4,1,19,20) 175.078 -DE/DX = -0.0005 ! ! D6 D(4,1,19,21) -66.7876 -DE/DX = -0.0005 ! ! D7 D(4,1,19,22) 53.3849 -DE/DX = -0.0008 ! ! D8 D(5,1,19,20) 25.0398 -DE/DX = 0.0001 ! ! D9 D(5,1,19,21) 143.1743 -DE/DX = 0.0001 ! ! D10 D(5,1,19,22) -96.6533 -DE/DX = -0.0002 ! ! D11 D(6,2,3,4) 94.7432 -DE/DX = -0.0003 ! ! D12 D(6,2,3,7) -94.7362 -DE/DX = 0.0004 ! ! D13 D(16,2,3,4) -113.9499 -DE/DX = -0.0009 ! ! D14 D(16,2,3,7) 56.5707 -DE/DX = -0.0002 ! ! D15 D(3,2,16,13) -24.2171 -DE/DX = 0.0007 ! ! D16 D(3,2,16,17) -146.3334 -DE/DX = 0.0005 ! ! D17 D(3,2,16,18) 97.1515 -DE/DX = 0.0005 ! ! D18 D(6,2,16,13) 127.1692 -DE/DX = 0.0001 ! ! D19 D(6,2,16,17) 5.0529 -DE/DX = -0.0001 ! ! D20 D(6,2,16,18) -111.4622 -DE/DX = -0.0001 ! ! D21 D(2,3,4,1) 0.5655 -DE/DX = 0.0 ! ! D22 D(2,3,4,28) 167.0651 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -167.8854 -DE/DX = -0.0001 ! ! D24 D(7,3,4,28) -1.3857 -DE/DX = 0.0 ! ! D25 D(2,3,7,8) 97.4902 -DE/DX = 0.0002 ! ! D26 D(2,3,7,9) -145.3066 -DE/DX = 0.0005 ! ! D27 D(2,3,7,10) -23.9884 -DE/DX = 0.0003 ! ! D28 D(4,3,7,8) -95.1421 -DE/DX = -0.0008 ! ! D29 D(4,3,7,9) 22.061 -DE/DX = -0.0005 ! ! D30 D(4,3,7,10) 143.3792 -DE/DX = -0.0007 ! ! D31 D(1,4,28,25) 51.7105 -DE/DX = -0.0003 ! ! D32 D(1,4,28,29) 173.0675 -DE/DX = -0.0004 ! ! D33 D(1,4,28,30) -68.5856 -DE/DX = -0.0001 ! ! D34 D(3,4,28,25) -113.6936 -DE/DX = 0.0008 ! ! D35 D(3,4,28,29) 7.6634 -DE/DX = 0.0006 ! ! D36 D(3,4,28,30) 126.0103 -DE/DX = 0.0009 ! ! D37 D(3,7,10,11) -155.042 -DE/DX = -0.0001 ! ! D38 D(3,7,10,12) 88.5955 -DE/DX = -0.0002 ! ! D39 D(3,7,10,13) -32.7477 -DE/DX = -0.0004 ! ! D40 D(8,7,10,11) 83.0833 -DE/DX = 0.0001 ! ! D41 D(8,7,10,12) -33.2792 -DE/DX = 0.0001 ! ! D42 D(8,7,10,13) -154.6225 -DE/DX = -0.0001 ! ! D43 D(9,7,10,11) -33.7104 -DE/DX = -0.0001 ! ! D44 D(9,7,10,12) -150.0729 -DE/DX = -0.0002 ! ! D45 D(9,7,10,13) 88.5839 -DE/DX = -0.0004 ! ! D46 D(7,10,13,14) -174.7316 -DE/DX = 0.0001 ! ! D47 D(7,10,13,15) -58.4351 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) 62.8408 -DE/DX = -0.0001 ! ! D49 D(11,10,13,14) -52.4947 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) 63.8018 -DE/DX = -0.0001 ! ! D51 D(11,10,13,16) -174.9223 -DE/DX = -0.0002 ! ! D52 D(12,10,13,14) 63.8604 -DE/DX = 0.0001 ! ! D53 D(12,10,13,15) -179.8431 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) -58.5672 -DE/DX = -0.0002 ! ! D55 D(10,13,16,2) -31.0245 -DE/DX = 0.0003 ! ! D56 D(10,13,16,17) 91.3589 -DE/DX = 0.0003 ! ! D57 D(10,13,16,18) -152.902 -DE/DX = 0.0003 ! ! D58 D(14,13,16,2) -153.5606 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -31.1773 -DE/DX = -0.0001 ! ! D60 D(14,13,16,18) 84.5619 -DE/DX = 0.0 ! ! D61 D(15,13,16,2) 90.1782 -DE/DX = 0.0002 ! ! D62 D(15,13,16,17) -147.4384 -DE/DX = 0.0001 ! ! D63 D(15,13,16,18) -31.6993 -DE/DX = 0.0001 ! ! D64 D(1,19,22,23) 67.5626 -DE/DX = 0.0 ! ! D65 D(1,19,22,24) -176.4651 -DE/DX = 0.0 ! ! D66 D(1,19,22,25) -54.2394 -DE/DX = -0.0002 ! ! D67 D(20,19,22,23) -55.2017 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) 60.7705 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) -177.0037 -DE/DX = -0.0003 ! ! D70 D(21,19,22,23) -171.9058 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) -55.9336 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) 66.2922 -DE/DX = -0.0003 ! ! D73 D(19,22,25,26) -66.7202 -DE/DX = 0.0004 ! ! D74 D(19,22,25,27) 176.9712 -DE/DX = 0.0004 ! ! D75 D(19,22,25,28) 54.549 -DE/DX = 0.0003 ! ! D76 D(23,22,25,26) 171.7033 -DE/DX = 0.0001 ! ! D77 D(23,22,25,27) 55.3947 -DE/DX = 0.0001 ! ! D78 D(23,22,25,28) -67.0275 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) 55.4496 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) -60.859 -DE/DX = 0.0001 ! ! D81 D(24,22,25,28) 176.7188 -DE/DX = 0.0 ! ! D82 D(22,25,28,4) -49.9103 -DE/DX = 0.001 ! ! D83 D(22,25,28,29) -172.3172 -DE/DX = 0.0007 ! ! D84 D(22,25,28,30) 70.4545 -DE/DX = 0.0004 ! ! D85 D(26,25,28,4) 71.6019 -DE/DX = 0.0006 ! ! D86 D(26,25,28,29) -50.805 -DE/DX = 0.0002 ! ! D87 D(26,25,28,30) -168.0333 -DE/DX = 0.0 ! ! D88 D(27,25,28,4) -172.3677 -DE/DX = 0.0005 ! ! D89 D(27,25,28,29) 65.2254 -DE/DX = 0.0002 ! ! 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File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 02:16:59 2018.