Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7820. 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 06-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo p roduct optimised B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 -1.19221 -0.49878 0. C 0.68473 -1.27754 -1.18725 C 0.68473 0.27997 -1.18725 H -1.0163 -0.49878 1.08492 H 0.64665 -1.7298 -2.19671 H 0.64665 0.73223 -2.19671 H -2.24727 -0.49878 -0.30915 O -0.573 0.65895 -0.58801 O -0.573 -1.65652 -0.58801 C 3.12367 -1.1698 -0.99567 C 3.12367 0.17224 -0.99567 C 1.89541 0.80359 -0.36612 C 1.79607 0.2733 1.08771 C 1.79607 -1.27086 1.08771 C 1.89541 -1.80116 -0.36612 H 3.90399 -1.80711 -1.37959 H 3.90399 0.80955 -1.37959 H 1.92094 1.91038 -0.3772 H 2.64279 0.66047 1.68025 H 2.64279 -1.65803 1.68025 H 1.92094 -2.90794 -0.3772 H 0.87742 -1.66561 1.55762 H 0.87742 0.66804 1.55762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0994 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4386 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4386 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5575 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1068 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4438 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1068 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4438 calculate D2E/DX2 analytically ! ! R11 R(3,12) 1.5538 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.342 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5177 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0782 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.5177 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5507 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.1071 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5442 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.1036 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.1048 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5507 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1036 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.1048 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.1071 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.5414 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.5468 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.5469 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 107.3453 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 107.3453 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.1769 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 114.118 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 105.2175 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 109.6941 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 103.9646 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 111.7835 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 111.7756 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 114.118 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 105.2176 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.6941 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 103.9646 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 111.7835 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 111.7756 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 109.4727 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 109.4727 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 114.5811 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 126.2352 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 119.1772 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 114.5811 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 126.2352 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 119.1772 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 105.7345 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 109.2869 calculate D2E/DX2 analytically ! ! A29 A(3,12,18) 110.4612 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 107.3658 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 113.1434 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 110.654 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 109.9969 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 109.5267 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 109.2595 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.5379 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 110.9348 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 106.5137 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.997 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.5379 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 110.9348 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 109.5267 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 109.2595 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 106.5137 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 105.7345 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 109.2869 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 110.4611 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 107.3658 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 113.1435 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 110.654 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 100.2916 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -133.5358 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -18.4827 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -100.2916 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 133.5359 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 18.4827 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 113.3155 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -126.3063 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -113.3155 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 120.3782 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,6) 126.3063 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -120.3782 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -11.2456 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -131.5109 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 107.7504 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) -55.9533 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) 59.3316 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) -178.7017 calculate D2E/DX2 analytically ! ! D22 D(5,2,15,10) 71.6668 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,14) -173.0484 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,21) -51.0817 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -172.2617 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -56.9768 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 64.9899 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 11.2455 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 131.5109 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -107.7504 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) 55.9533 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) -59.3316 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) 178.7016 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) -71.6668 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) 173.0484 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 51.0816 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 172.2617 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 56.9768 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -64.99 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 179.0594 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -179.0593 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0001 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,2) 59.0769 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) -57.5162 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -179.8995 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,2) -121.7921 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) 121.6148 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -0.7686 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,3) -59.0769 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) 57.5162 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 179.8996 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,3) 121.792 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) -121.6148 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 0.7685 calculate D2E/DX2 analytically ! ! D56 D(3,12,13,14) 59.5166 calculate D2E/DX2 analytically ! ! D57 D(3,12,13,19) -178.8034 calculate D2E/DX2 analytically ! ! D58 D(3,12,13,23) -62.4835 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) -54.7172 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 66.9629 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -176.7172 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -178.6328 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -56.9528 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 59.3671 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 121.0755 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -120.9997 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -121.0755 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) 0.0 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 117.9247 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 120.9997 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -117.9247 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) 0.0 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,2) -59.5166 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) 54.7171 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 178.6329 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,2) 178.8034 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -66.9629 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 56.9528 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,2) 62.4835 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 176.7172 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -59.367 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192214 -0.498783 0.000000 2 6 0 0.684726 -1.277540 -1.187248 3 6 0 0.684726 0.279974 -1.187248 4 1 0 -1.016300 -0.498783 1.084921 5 1 0 0.646655 -1.729796 -2.196711 6 1 0 0.646655 0.732230 -2.196711 7 1 0 -2.247268 -0.498783 -0.309147 8 8 0 -0.573002 0.658953 -0.588006 9 8 0 -0.573003 -1.656519 -0.588006 10 6 0 3.123670 -1.169803 -0.995674 11 6 0 3.123670 0.172237 -0.995674 12 6 0 1.895412 0.803591 -0.366120 13 6 0 1.796069 0.273296 1.087707 14 6 0 1.796069 -1.270861 1.087707 15 6 0 1.895412 -1.801157 -0.366120 16 1 0 3.903990 -1.807112 -1.379590 17 1 0 3.903990 0.809546 -1.379591 18 1 0 1.920945 1.910377 -0.377202 19 1 0 2.642786 0.660468 1.680245 20 1 0 2.642786 -1.658034 1.680245 21 1 0 1.920944 -2.907943 -0.377201 22 1 0 0.877418 -1.665608 1.557616 23 1 0 0.877418 0.668043 1.557616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353492 0.000000 3 C 2.353492 1.557514 0.000000 4 H 1.099090 2.943247 2.943247 0.000000 5 H 3.118072 1.106797 2.249364 3.879423 0.000000 6 H 3.118072 2.249364 1.106797 3.879423 2.462026 7 H 1.099414 3.158182 3.158182 1.859760 3.667844 8 O 1.438585 2.385577 1.443813 2.082198 3.127558 9 O 1.438585 1.443814 2.385577 2.082198 2.020116 10 C 4.479787 2.448827 2.843765 4.681719 2.809214 11 C 4.479787 2.843765 2.448827 4.681719 3.346016 12 C 3.371002 2.543839 1.553765 3.504250 3.365785 13 C 3.272468 2.969107 2.531906 2.916425 4.015088 14 C 3.272468 2.531906 2.969106 2.916424 3.509868 15 C 3.371002 1.553765 2.543839 3.504250 2.217104 16 H 5.439328 3.268196 3.841430 5.656394 3.359151 17 H 5.439328 3.841430 3.268196 5.656394 4.210246 18 H 3.954503 3.513862 2.200597 4.070536 4.264421 19 H 4.344458 3.976480 3.493035 3.884222 4.972795 20 H 4.344458 3.493035 3.976480 3.884222 4.361247 21 H 3.954502 2.200597 3.513862 4.070535 2.514450 22 H 2.840955 2.778850 3.369970 2.274003 3.761960 23 H 2.840955 3.369971 2.778850 2.274003 4.460701 6 7 8 9 10 6 H 0.000000 7 H 3.667844 0.000000 8 O 2.020115 2.054576 0.000000 9 O 3.127558 2.054575 2.315472 0.000000 10 C 3.346016 5.456057 4.144385 3.750797 0.000000 11 C 2.809214 5.456057 3.750796 4.144386 1.342040 12 C 2.217104 4.342951 2.482584 3.492055 2.408161 13 C 3.509868 4.346939 2.927327 3.484925 2.861037 14 C 4.015088 4.346939 3.484924 2.927328 2.472491 15 C 3.365785 4.342951 3.492054 2.482585 1.517750 16 H 4.210247 6.379306 5.172189 4.548928 1.078171 17 H 3.359151 6.379306 4.548928 5.172190 2.161970 18 H 2.514450 4.814840 2.798262 4.357403 3.364010 19 H 4.361247 5.405014 3.935258 4.566694 3.277451 20 H 4.972795 5.405014 4.566693 3.935259 2.762275 21 H 4.264421 4.814839 4.357402 2.798262 2.202315 22 H 4.460701 3.822296 3.480086 2.589884 3.436679 23 H 3.761960 3.822296 2.589883 3.480087 3.865568 11 12 13 14 15 11 C 0.000000 12 C 1.517750 0.000000 13 C 2.472491 1.550708 0.000000 14 C 2.861037 2.535120 1.544157 0.000000 15 C 2.408161 2.604748 2.535121 1.550708 0.000000 16 H 2.161970 3.446343 3.854735 3.289141 2.249787 17 H 1.078172 2.249788 3.289142 3.854735 3.446343 18 H 2.202314 1.107136 2.200361 3.504544 3.711638 19 H 2.762275 2.183269 1.103600 2.190448 3.287214 20 H 3.277451 3.287214 2.190449 1.103600 2.183269 21 H 3.364011 3.711638 3.504544 2.200361 1.107136 22 H 3.865568 3.291507 2.196379 1.104789 2.180698 23 H 3.436679 2.180698 1.104789 2.196379 3.291507 16 17 18 19 20 16 H 0.000000 17 H 2.616658 0.000000 18 H 4.330932 2.479734 0.000000 19 H 4.128217 3.312923 2.513248 0.000000 20 H 3.312922 4.128218 4.181830 2.318502 0.000000 21 H 2.479735 4.330933 4.818320 4.181829 2.513247 22 H 4.219874 4.890165 4.197635 2.922703 1.769638 23 H 4.890165 4.219875 2.525047 1.769638 2.922704 21 22 23 21 H 0.000000 22 H 2.525046 0.000000 23 H 4.197635 2.333651 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.294619 0.000000 0.336581 2 6 0 0.417679 0.778757 -0.850667 3 6 0 0.417679 -0.778757 -0.850667 4 1 0 2.118705 0.000000 1.421502 5 1 0 0.455750 1.231013 -1.860130 6 1 0 0.455750 -1.231013 -1.860130 7 1 0 3.349673 0.000000 0.027434 8 8 0 1.675407 -1.157736 -0.251425 9 8 0 1.675408 1.157736 -0.251425 10 6 0 -2.021265 0.671020 -0.659093 11 6 0 -2.021265 -0.671020 -0.659093 12 6 0 -0.793007 -1.302374 -0.029539 13 6 0 -0.693664 -0.772079 1.424288 14 6 0 -0.693664 0.772078 1.424288 15 6 0 -0.793007 1.302374 -0.029539 16 1 0 -2.801585 1.308330 -1.043009 17 1 0 -2.801585 -1.308328 -1.043010 18 1 0 -0.818540 -2.409160 -0.040621 19 1 0 -1.540381 -1.159251 2.016826 20 1 0 -1.540381 1.159251 2.016826 21 1 0 -0.818538 2.409160 -0.040620 22 1 0 0.224987 1.166825 1.894197 23 1 0 0.224987 -1.166826 1.894197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948576 1.1848523 1.0821500 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.336201696725 -0.000000559861 0.636045542806 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.336201696725 -0.000000559861 0.636045542806 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.336201696725 -0.000000559861 0.636045542806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.336201696725 -0.000000559861 0.636045542806 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.789299373623 1.471637484113 -1.607528029010 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.789299373623 1.471637484113 -1.607528029010 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.789299373623 1.471637484113 -1.607528029010 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.789299373623 1.471637484113 -1.607528029010 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.789298884110 -1.471637424022 -1.607528029010 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.789298884110 -1.471637424022 -1.607528029010 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.789298884110 -1.471637424022 -1.607528029010 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.789298884110 -1.471637424022 -1.607528029010 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.003772413784 -0.000000504572 2.686249108622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.003772413784 -0.000000504572 2.686249108622 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.861243279368 2.326277454102 -3.515136640292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.861243279368 2.326277454102 -3.515136640292 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.861242505575 -2.326277417942 -3.515136640292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.861242505575 -2.326277417942 -3.515136640292 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.329964812130 -0.000000891455 0.051842378003 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.329964812130 -0.000000891455 0.051842378003 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.166060234662 -2.187804339430 -0.475124761688 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.166060234662 -2.187804339430 -0.475124761688 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.166060234662 -2.187804339430 -0.475124761688 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.166060234662 -2.187804339430 -0.475124761688 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.166062852121 2.187803608934 -0.475124761688 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.166062852121 2.187803608934 -0.475124761688 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.166062852121 2.187803608934 -0.475124761688 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.166062852121 2.187803608934 -0.475124761688 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.819636873682 1.268044826273 -1.245505634829 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.819636873682 1.268044826273 -1.245505634829 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.819636873682 1.268044826273 -1.245505634829 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.819636873682 1.268044826273 -1.245505634829 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.819637295474 -1.268043233105 -1.245505634829 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.819637295474 -1.268043233105 -1.245505634829 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.819637295474 -1.268043233105 -1.245505634829 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.819637295474 -1.268043233105 -1.245505634829 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.498566253377 -2.461129772038 -0.055820988966 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.498566253377 -2.461129772038 -0.055820988966 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.498566253377 -2.461129772038 -0.055820988966 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.498566253377 -2.461129772038 -0.055820988966 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.310835023491 -1.459017483622 2.691513885628 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.310835023491 -1.459017483622 2.691513885628 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.310835023491 -1.459017483622 2.691513885628 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.310835023491 -1.459017483622 2.691513885628 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.310834538176 1.459016352557 2.691513885628 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -1.310834538176 1.459016352557 2.691513885628 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -1.310834538176 1.459016352557 2.691513885628 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.310834538176 1.459016352557 2.691513885628 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.498565434727 2.461130593144 -0.055820988966 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -1.498565434727 2.461130593144 -0.055820988966 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -1.498565434727 2.461130593144 -0.055820988966 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.498565434727 2.461130593144 -0.055820988966 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -5.294227769395 2.472384543544 -1.971001732862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -5.294227769395 2.472384543544 -1.971001732862 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.294228591788 -2.472382459880 -1.971003622588 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.294228591788 -2.472382459880 -1.971003622588 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.546816978581 -4.552652191725 -0.076762933971 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.546816978581 -4.552652191725 -0.076762933971 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -2.910898387234 -2.190666263827 3.811248428956 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -2.910898387234 -2.190666263827 3.811248428956 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -2.910897658549 2.190667554720 3.811248428956 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -2.910897658549 2.190667554720 3.811248428956 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.546813574499 4.552653028880 -0.076761044245 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.546813574499 4.552653028880 -0.076761044245 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.425164387591 2.204979785611 3.579513203007 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.425164387591 2.204979785611 3.579513203007 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.425163654145 -2.204981494124 3.579513203007 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.425163654145 -2.204981494124 3.579513203007 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1333585108 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580171568 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-01 9.46D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.37D-02 3.61D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 3.69D-04 2.42D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-06 1.36D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-09 7.10D-06. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.87D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 379 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14763 -19.14762 -10.27742 -10.24072 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06639 -0.98003 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74032 -0.63809 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50803 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43073 -0.42884 -0.40658 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37262 -0.35264 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15496 0.17104 Alpha virt. eigenvalues -- 0.17111 0.17181 0.19826 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21294 0.22474 0.22574 0.24148 0.24397 Alpha virt. eigenvalues -- 0.25303 0.27977 0.31422 0.34448 0.39523 Alpha virt. eigenvalues -- 0.42256 0.48622 0.49996 0.51479 0.53131 Alpha virt. eigenvalues -- 0.54809 0.55662 0.56265 0.59282 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62276 0.63955 0.64069 0.66156 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71030 0.71288 0.76818 Alpha virt. eigenvalues -- 0.79118 0.80528 0.80980 0.82926 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84420 0.85292 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87998 0.89806 0.91346 0.91366 0.93357 Alpha virt. eigenvalues -- 0.93761 0.94215 0.96162 1.03117 1.03660 Alpha virt. eigenvalues -- 1.07406 1.10331 1.11335 1.16170 1.17370 Alpha virt. eigenvalues -- 1.20408 1.22200 1.25959 1.30554 1.33186 Alpha virt. eigenvalues -- 1.37719 1.39369 1.49003 1.49424 1.53746 Alpha virt. eigenvalues -- 1.58192 1.58973 1.63598 1.64048 1.67747 Alpha virt. eigenvalues -- 1.69807 1.71821 1.73123 1.76149 1.77606 Alpha virt. eigenvalues -- 1.79274 1.82329 1.82693 1.86579 1.89713 Alpha virt. eigenvalues -- 1.92387 1.93219 1.96644 1.99087 2.00904 Alpha virt. eigenvalues -- 2.02538 2.04853 2.05058 2.07262 2.10160 Alpha virt. eigenvalues -- 2.11854 2.12478 2.18820 2.19880 2.20265 Alpha virt. eigenvalues -- 2.23605 2.25154 2.30638 2.35097 2.37163 Alpha virt. eigenvalues -- 2.38500 2.40623 2.42824 2.43780 2.44719 Alpha virt. eigenvalues -- 2.47302 2.53456 2.57484 2.60868 2.66168 Alpha virt. eigenvalues -- 2.66688 2.69714 2.69735 2.73109 2.77435 Alpha virt. eigenvalues -- 2.78649 2.82345 2.87193 2.89517 2.91330 Alpha virt. eigenvalues -- 2.99830 3.15193 3.99735 4.17100 4.18454 Alpha virt. eigenvalues -- 4.26442 4.28147 4.41679 4.42832 4.55716 Alpha virt. eigenvalues -- 4.56498 4.70943 5.02845 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24072 -10.24055 1 1 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 2 2S 0.00000 0.00033 0.04860 -0.00066 0.00000 3 2PX 0.00000 -0.00017 -0.00073 0.00005 0.00000 4 2PY 0.00041 0.00000 0.00000 0.00000 0.00017 5 2PZ 0.00000 -0.00020 -0.00049 -0.00005 0.00000 6 3S -0.00001 -0.00294 -0.01443 0.00258 0.00000 7 3PX 0.00000 0.00055 0.00109 -0.00150 0.00000 8 3PY -0.00111 0.00000 0.00000 0.00000 -0.00002 9 3PZ 0.00000 0.00067 0.00011 -0.00037 0.00000 10 4XX 0.00000 0.00012 -0.00869 0.00004 0.00000 11 4YY 0.00000 0.00042 -0.00875 -0.00006 0.00000 12 4ZZ 0.00000 0.00012 -0.00872 -0.00012 0.00000 13 4XY -0.00015 0.00000 0.00000 0.00000 -0.00002 14 4XZ 0.00000 0.00010 -0.00002 0.00020 0.00000 15 4YZ -0.00017 0.00000 0.00000 0.00000 0.00003 16 2 C 1S 0.00001 0.00000 -0.00018 0.70229 -0.70255 17 2S 0.00009 0.00015 -0.00041 0.03503 -0.03654 18 2PX 0.00024 0.00019 -0.00003 0.00036 -0.00026 19 2PY 0.00009 0.00009 0.00015 -0.00010 -0.00002 20 2PZ 0.00010 0.00008 -0.00002 0.00042 -0.00053 21 3S -0.00164 -0.00121 0.00131 -0.01058 0.02666 22 3PX -0.00122 -0.00063 0.00063 0.00027 -0.00017 23 3PY -0.00024 -0.00036 -0.00045 -0.00072 -0.00519 24 3PZ -0.00047 -0.00016 0.00087 -0.00158 0.00538 25 4XX 0.00019 0.00013 0.00007 -0.00615 0.00588 26 4YY 0.00009 0.00002 -0.00008 -0.00640 0.00577 27 4ZZ 0.00005 0.00004 -0.00006 -0.00607 0.00566 28 4XY 0.00006 0.00007 -0.00003 0.00005 0.00001 29 4XZ 0.00008 0.00006 0.00013 0.00005 -0.00002 30 4YZ 0.00003 0.00005 -0.00001 -0.00012 -0.00002 31 3 C 1S -0.00001 0.00000 -0.00018 0.70217 0.70267 32 2S -0.00009 0.00015 -0.00041 0.03502 0.03654 33 2PX -0.00024 0.00019 -0.00003 0.00036 0.00026 34 2PY 0.00009 -0.00009 -0.00015 0.00010 -0.00002 35 2PZ -0.00010 0.00008 -0.00002 0.00042 0.00053 36 3S 0.00163 -0.00122 0.00131 -0.01058 -0.02666 37 3PX 0.00122 -0.00064 0.00063 0.00027 0.00017 38 3PY -0.00024 0.00036 0.00045 0.00072 -0.00519 39 3PZ 0.00046 -0.00016 0.00087 -0.00158 -0.00538 40 4XX -0.00019 0.00013 0.00007 -0.00615 -0.00588 41 4YY -0.00009 0.00002 -0.00008 -0.00640 -0.00577 42 4ZZ -0.00005 0.00004 -0.00006 -0.00607 -0.00566 43 4XY 0.00006 -0.00007 0.00003 -0.00005 0.00001 44 4XZ -0.00008 0.00007 0.00013 0.00005 0.00002 45 4YZ 0.00003 -0.00005 0.00001 0.00012 -0.00002 46 4 H 1S 0.00000 0.00013 -0.00005 -0.00017 0.00000 47 2S 0.00000 0.00008 0.00298 -0.00035 0.00000 48 5 H 1S 0.00008 0.00008 0.00004 -0.00019 -0.00010 49 2S 0.00000 0.00008 0.00021 0.00147 -0.00075 50 6 H 1S -0.00008 0.00008 0.00004 -0.00019 0.00010 51 2S 0.00000 0.00008 0.00021 0.00147 0.00075 52 7 H 1S 0.00000 0.00018 -0.00019 -0.00002 0.00000 53 2S 0.00000 0.00011 0.00235 0.00025 0.00000 54 8 O 1S -0.69902 0.70487 -0.00010 -0.00007 -0.00019 55 2S -0.01807 0.01829 -0.00013 -0.00015 -0.00071 56 2PX 0.00022 -0.00022 -0.00009 0.00008 0.00006 57 2PY -0.00057 0.00056 -0.00002 0.00000 -0.00002 58 2PZ -0.00003 0.00005 -0.00006 0.00005 0.00000 59 3S -0.00926 0.00925 0.00191 0.00141 0.00587 60 3PX 0.00034 -0.00019 0.00062 -0.00065 -0.00168 61 3PY -0.00021 0.00038 0.00000 -0.00030 0.00068 62 3PZ 0.00008 -0.00007 0.00039 -0.00031 -0.00015 63 4XX 0.00581 -0.00583 -0.00024 -0.00037 -0.00052 64 4YY 0.00580 -0.00591 -0.00052 -0.00006 -0.00050 65 4ZZ 0.00579 -0.00582 -0.00009 -0.00021 -0.00047 66 4XY 0.00001 0.00000 -0.00016 0.00007 0.00007 67 4XZ 0.00001 -0.00005 -0.00016 -0.00021 -0.00027 68 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 69 9 O 1S 0.70487 0.69903 -0.00010 -0.00007 0.00019 70 2S 0.01822 0.01814 -0.00013 -0.00015 0.00071 71 2PX -0.00022 -0.00022 -0.00009 0.00008 -0.00006 72 2PY -0.00058 -0.00055 0.00002 0.00000 -0.00002 73 2PZ 0.00003 0.00005 -0.00006 0.00005 0.00000 74 3S 0.00934 0.00918 0.00191 0.00142 -0.00587 75 3PX -0.00034 -0.00019 0.00062 -0.00065 0.00168 76 3PY -0.00022 -0.00038 0.00000 0.00030 0.00068 77 3PZ -0.00008 -0.00007 0.00039 -0.00031 0.00015 78 4XX -0.00586 -0.00578 -0.00024 -0.00037 0.00052 79 4YY -0.00585 -0.00586 -0.00052 -0.00006 0.00050 80 4ZZ -0.00584 -0.00577 -0.00009 -0.00021 0.00047 81 4XY 0.00001 0.00000 0.00016 -0.00007 0.00007 82 4XZ -0.00001 -0.00005 -0.00016 -0.00021 0.00027 83 4YZ 0.00002 0.00002 0.00021 -0.00002 0.00009 84 10 C 1S 0.00002 0.00002 -0.00002 -0.00009 0.00008 85 2S 0.00011 0.00009 -0.00008 -0.00022 0.00019 86 2PX 0.00003 0.00002 -0.00001 -0.00007 0.00009 87 2PY 0.00001 -0.00001 0.00005 0.00001 0.00004 88 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 89 3S -0.00104 -0.00047 0.00017 0.00057 0.00049 90 3PX -0.00059 -0.00025 0.00030 0.00022 0.00003 91 3PY 0.00029 -0.00007 -0.00027 0.00010 -0.00075 92 3PZ -0.00019 -0.00004 0.00013 0.00006 0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 94 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 95 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00011 96 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 97 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 98 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 99 11 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 100 2S -0.00011 0.00009 -0.00008 -0.00022 -0.00019 101 2PX -0.00003 0.00002 -0.00001 -0.00007 -0.00009 102 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 103 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 104 3S 0.00103 -0.00048 0.00017 0.00057 -0.00049 105 3PX 0.00059 -0.00026 0.00030 0.00022 -0.00003 106 3PY 0.00029 0.00006 0.00027 -0.00010 -0.00075 107 3PZ 0.00019 -0.00004 0.00013 0.00006 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 109 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 110 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00011 111 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 112 4XZ 0.00001 0.00000 0.00002 -0.00005 -0.00007 113 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 114 12 C 1S -0.00001 0.00001 0.00006 0.00129 0.00123 115 2S -0.00002 0.00004 0.00022 -0.00023 -0.00062 116 2PX -0.00003 0.00005 0.00000 -0.00007 0.00024 117 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 118 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 119 3S -0.00050 0.00014 -0.00141 0.00331 0.00736 120 3PX 0.00017 -0.00028 -0.00033 0.00180 0.00265 121 3PY -0.00021 0.00004 -0.00080 0.00065 0.00253 122 3PZ 0.00000 -0.00026 -0.00060 -0.00052 -0.00021 123 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 124 4YY -0.00003 0.00002 0.00004 -0.00012 -0.00024 125 4ZZ -0.00001 0.00001 0.00004 -0.00023 -0.00027 126 4XY 0.00002 -0.00003 -0.00003 0.00001 0.00006 127 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00007 128 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 129 13 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 130 2S -0.00002 -0.00007 -0.00014 -0.00021 -0.00045 131 2PX -0.00005 0.00001 -0.00011 -0.00012 -0.00014 132 2PY 0.00000 -0.00003 -0.00005 -0.00005 0.00005 133 2PZ 0.00004 -0.00002 0.00000 0.00015 0.00027 134 3S 0.00018 0.00038 0.00111 0.00006 0.00066 135 3PX 0.00021 0.00008 0.00034 0.00053 0.00152 136 3PY 0.00012 -0.00003 -0.00011 0.00016 0.00105 137 3PZ -0.00025 -0.00004 -0.00055 -0.00021 -0.00027 138 4XX -0.00004 -0.00002 -0.00009 -0.00006 -0.00011 139 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 140 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 141 4XY 0.00001 0.00000 -0.00005 0.00002 0.00009 142 4XZ 0.00003 -0.00002 0.00002 -0.00005 -0.00006 143 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 144 14 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 145 2S 0.00002 -0.00007 -0.00014 -0.00021 0.00045 146 2PX 0.00005 0.00001 -0.00011 -0.00012 0.00014 147 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 148 2PZ -0.00004 -0.00002 0.00000 0.00015 -0.00027 149 3S -0.00018 0.00038 0.00111 0.00006 -0.00066 150 3PX -0.00021 0.00008 0.00034 0.00053 -0.00152 151 3PY 0.00012 0.00003 0.00011 -0.00016 0.00105 152 3PZ 0.00025 -0.00005 -0.00055 -0.00021 0.00027 153 4XX 0.00004 -0.00002 -0.00009 -0.00006 0.00011 154 4YY 0.00002 -0.00001 -0.00007 -0.00010 0.00014 155 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 156 4XY 0.00001 0.00000 0.00005 -0.00002 0.00009 157 4XZ -0.00003 -0.00002 0.00002 -0.00005 0.00006 158 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 159 15 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 160 2S 0.00002 0.00004 0.00022 -0.00023 0.00062 161 2PX 0.00003 0.00005 0.00000 -0.00007 -0.00024 162 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 163 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 164 3S 0.00050 0.00013 -0.00141 0.00331 -0.00736 165 3PX -0.00017 -0.00028 -0.00033 0.00180 -0.00265 166 3PY -0.00021 -0.00004 0.00080 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3PY 0.11150 9 3PZ 0.23798 10 4XX 0.01225 11 4YY 0.00254 12 4ZZ 0.01381 13 4XY 0.01748 14 4XZ 0.00729 15 4YZ 0.01895 16 2 C 1S 1.99268 17 2S 0.69943 18 2PX 0.60001 19 2PY 0.70469 20 2PZ 0.70239 21 3S 0.49558 22 3PX 0.13861 23 3PY 0.23589 24 3PZ 0.25933 25 4XX 0.00418 26 4YY 0.00016 27 4ZZ 0.00671 28 4XY 0.01002 29 4XZ 0.01446 30 4YZ 0.00833 31 3 C 1S 1.99268 32 2S 0.69943 33 2PX 0.60001 34 2PY 0.70469 35 2PZ 0.70239 36 3S 0.49558 37 3PX 0.13861 38 3PY 0.23589 39 3PZ 0.25933 40 4XX 0.00418 41 4YY 0.00016 42 4ZZ 0.00671 43 4XY 0.01002 44 4XZ 0.01446 45 4YZ 0.00833 46 4 H 1S 0.54214 47 2S 0.32910 48 5 H 1S 0.53413 49 2S 0.32283 50 6 H 1S 0.53413 51 2S 0.32283 52 7 H 1S 0.53887 53 2S 0.31195 54 8 O 1S 1.99238 55 2S 0.89468 56 2PX 0.89266 57 2PY 0.95059 58 2PZ 1.05837 59 3S 1.02984 60 3PX 0.49964 61 3PY 0.56962 62 3PZ 0.62482 63 4XX 0.00430 64 4YY -0.00295 65 4ZZ -0.01009 66 4XY 0.00719 67 4XZ 0.00335 68 4YZ 0.00528 69 9 O 1S 1.99238 70 2S 0.89468 71 2PX 0.89266 72 2PY 0.95059 73 2PZ 1.05837 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3PZ 0.27943 138 4XX 0.00531 139 4YY -0.00238 140 4ZZ -0.00164 141 4XY 0.00691 142 4XZ 0.00981 143 4YZ 0.00720 144 14 C 1S 1.99223 145 2S 0.67978 146 2PX 0.72120 147 2PY 0.68692 148 2PZ 0.68535 149 3S 0.59805 150 3PX 0.34394 151 3PY 0.26669 152 3PZ 0.27943 153 4XX 0.00531 154 4YY -0.00238 155 4ZZ -0.00164 156 4XY 0.00691 157 4XZ 0.00981 158 4YZ 0.00720 159 15 C 1S 1.99294 160 2S 0.68084 161 2PX 0.69003 162 2PY 0.71648 163 2PZ 0.68496 164 3S 0.59649 165 3PX 0.22555 166 3PY 0.29774 167 3PZ 0.23639 168 4XX -0.00531 169 4YY 0.01078 170 4ZZ -0.00429 171 4XY 0.00608 172 4XZ 0.01050 173 4YZ 0.00602 174 16 H 1S 0.53332 175 2S 0.33537 176 17 H 1S 0.53332 177 2S 0.33537 178 18 H 1S 0.53041 179 2S 0.33998 180 19 H 1S 0.52873 181 2S 0.33075 182 20 H 1S 0.52873 183 2S 0.33075 184 21 H 1S 0.53041 185 2S 0.33998 186 22 H 1S 0.52739 187 2S 0.32445 188 23 H 1S 0.52739 189 2S 0.32445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.661008 -0.053685 -0.053685 0.347646 0.005783 0.005783 2 C -0.053685 4.901067 0.326144 0.002395 0.374896 -0.034075 3 C -0.053685 0.326144 4.901066 0.002395 -0.034075 0.374896 4 H 0.347646 0.002395 0.002395 0.684248 -0.000563 -0.000563 5 H 0.005783 0.374896 -0.034075 -0.000563 0.607842 -0.005357 6 H 0.005783 -0.034075 0.374896 -0.000563 -0.005357 0.607842 7 H 0.371802 0.002740 0.002740 -0.062501 0.000197 0.000197 8 O 0.254742 -0.031250 0.219249 -0.052599 0.002536 -0.044322 9 O 0.254742 0.219249 -0.031250 -0.052599 -0.044322 0.002536 10 C -0.000136 -0.036269 -0.016833 -0.000114 0.001913 0.001161 11 C -0.000136 -0.016833 -0.036269 -0.000114 0.001161 0.001913 12 C 0.000731 -0.046620 0.344430 0.002595 0.003153 -0.057188 13 C 0.000532 -0.024030 -0.025010 -0.001000 0.000035 0.005564 14 C 0.000532 -0.025010 -0.024030 -0.001000 0.005564 0.000035 15 C 0.000731 0.344430 -0.046620 0.002595 -0.057188 0.003153 16 H 0.000001 0.002529 -0.000007 0.000001 0.000257 0.000006 17 H 0.000001 -0.000007 0.002529 0.000001 0.000006 0.000257 18 H -0.000360 0.005106 -0.035565 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4.984008 0.343006 12 C -0.000398 -0.046722 -0.001102 -0.049408 0.343006 5.068185 13 C 0.000144 -0.002136 0.000940 -0.034150 -0.027283 0.345124 14 C 0.000144 0.000940 -0.002136 -0.027283 -0.034150 -0.039868 15 C -0.000398 -0.001102 -0.046722 0.343006 -0.049408 0.008562 16 H 0.000000 0.000003 -0.000059 0.367389 -0.047090 0.005331 17 H 0.000000 -0.000059 0.000003 -0.047090 0.367389 -0.044066 18 H -0.000002 0.000921 -0.000068 0.006466 -0.033903 0.369553 19 H -0.000002 0.000184 -0.000019 0.002036 -0.004726 -0.030133 20 H -0.000002 -0.000019 0.000184 -0.004726 0.002036 0.001719 21 H -0.000002 -0.000068 0.000921 -0.033903 0.006466 -0.000038 22 H 0.000142 -0.000406 0.010285 0.005232 0.000925 0.001513 23 H 0.000142 0.010285 -0.000406 0.000925 0.005232 -0.033159 13 14 15 16 17 18 1 C 0.000532 0.000532 0.000731 0.000001 0.000001 -0.000360 2 C -0.024030 -0.025010 0.344430 0.002529 -0.000007 0.005106 3 C -0.025010 -0.024030 -0.046620 -0.000007 0.002529 -0.035565 4 H -0.001000 -0.001000 0.002595 0.000001 0.000001 0.000075 5 H 0.000035 0.005564 -0.057188 0.000257 0.000006 -0.000130 6 H 0.005564 0.000035 0.003153 0.000006 0.000257 -0.004830 7 H 0.000144 0.000144 -0.000398 0.000000 0.000000 -0.000002 8 O -0.002136 0.000940 -0.001102 0.000003 -0.000059 0.000921 9 O 0.000940 -0.002136 -0.046722 -0.000059 0.000003 -0.000068 10 C -0.034150 -0.027283 0.343006 0.367389 -0.047090 0.006466 11 C -0.027283 -0.034150 -0.049408 -0.047090 0.367389 -0.033903 12 C 0.345124 -0.039868 0.008562 0.005331 -0.044066 0.369553 13 C 5.092615 0.356038 -0.039868 -0.000178 0.003723 -0.040294 14 C 0.356038 5.092615 0.345124 0.003723 -0.000178 0.005117 15 C -0.039868 0.345124 5.068185 -0.044066 0.005331 -0.000038 16 H -0.000178 0.003723 -0.044066 0.592855 -0.006086 -0.000115 17 H 0.003723 -0.000178 0.005331 -0.006086 0.592855 -0.006161 18 H -0.040294 0.005117 -0.000038 -0.000115 -0.006161 0.608523 19 H 0.368142 -0.031221 0.001719 -0.000009 0.000541 -0.002430 20 H -0.031221 0.368142 -0.030133 0.000541 -0.000009 -0.000147 21 H 0.005117 -0.040294 0.369553 -0.006161 -0.000115 0.000001 22 H -0.034273 0.360277 -0.033159 -0.000204 0.000021 -0.000133 23 H 0.360277 -0.034273 0.001513 0.000021 -0.000204 -0.001192 19 20 21 22 23 1 C 0.000028 0.000028 -0.000360 -0.000875 -0.000875 2 C 0.000180 0.004390 -0.035565 -0.010012 0.002703 3 C 0.004390 0.000180 0.005106 0.002703 -0.010012 4 H 0.000003 0.000003 0.000075 0.000132 0.000132 5 H 0.000008 -0.000132 -0.004830 0.000240 -0.000033 6 H -0.000132 0.000008 -0.000130 -0.000033 0.000240 7 H -0.000002 -0.000002 -0.000002 0.000142 0.000142 8 O 0.000184 -0.000019 -0.000068 -0.000406 0.010285 9 O -0.000019 0.000184 0.000921 0.010285 -0.000406 10 C 0.002036 -0.004726 -0.033903 0.005232 0.000925 11 C -0.004726 0.002036 0.006466 0.000925 0.005232 12 C -0.030133 0.001719 -0.000038 0.001513 -0.033159 13 C 0.368142 -0.031221 0.005117 -0.034273 0.360277 14 C -0.031221 0.368142 -0.040294 0.360277 -0.034273 15 C 0.001719 -0.030133 0.369553 -0.033159 0.001513 16 H -0.000009 0.000541 -0.006161 -0.000204 0.000021 17 H 0.000541 -0.000009 -0.000115 0.000021 -0.000204 18 H -0.002430 -0.000147 0.000001 -0.000133 -0.001192 19 H 0.593571 -0.011334 -0.000147 0.004334 -0.035496 20 H -0.011334 0.593571 -0.002430 -0.035496 0.004334 21 H -0.000147 -0.002430 0.608523 -0.001192 -0.000133 22 H 0.004334 -0.035496 -0.001192 0.592707 -0.010890 23 H -0.035496 0.004334 -0.000133 -0.010890 0.592707 Mulliken charges: 1 1 C 0.206024 2 C 0.127528 3 C 0.127528 4 H 0.128757 5 H 0.143040 6 H 0.143040 7 H 0.149180 8 O -0.519684 9 O -0.519684 10 C -0.118460 11 C -0.118460 12 C -0.145200 13 C -0.278807 14 C -0.278807 15 C -0.145200 16 H 0.131318 17 H 0.131318 18 H 0.129607 19 H 0.140514 20 H 0.140514 21 H 0.129607 22 H 0.148163 23 H 0.148163 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.483962 2 C 0.270568 3 C 0.270568 8 O -0.519684 9 O -0.519684 10 C 0.012858 11 C 0.012858 12 C -0.015593 13 C 0.009870 14 C 0.009870 15 C -0.015593 APT charges: 1 1 C -0.534829 2 C -0.321781 3 C -0.321781 4 H 0.288320 5 H 0.500494 6 H 0.500494 7 H 0.634514 8 O -0.389086 9 O -0.389085 10 C -0.579104 11 C -0.579104 12 C -0.561812 13 C -0.874020 14 C -0.874020 15 C -0.561811 16 H 0.624110 17 H 0.624110 18 H 0.501469 19 H 0.535062 20 H 0.535062 21 H 0.501469 22 H 0.370665 23 H 0.370665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.388006 2 C 0.178712 3 C 0.178712 8 O -0.389086 9 O -0.389085 10 C 0.045006 11 C 0.045006 12 C -0.060343 13 C 0.031707 14 C 0.031707 15 C -0.060343 Electronic spatial extent (au): = 1324.6774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3631 Y= 0.0000 Z= 0.1186 Tot= 1.3683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5428 YY= -66.7327 ZZ= -63.3260 XY= 0.0000 XZ= 2.0305 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3243 YY= -1.8655 ZZ= 1.5412 XY= 0.0000 XZ= 2.0305 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2967 YYY= 0.0000 ZZZ= -2.6994 XYY= -9.5755 XXY= 0.0000 XXZ= 1.7902 XZZ= 6.5512 YZZ= 0.0000 YYZ= -2.7125 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7853 YYYY= -450.9183 ZZZZ= -383.5247 XXXY= 0.0000 XXXZ= 15.5685 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -8.5333 ZZZY= 0.0000 XXYY= -233.9790 XXZZ= -209.4060 YYZZ= -136.5684 XXYZ= 0.0000 YYXZ= 4.0928 ZZXY= 0.0000 N-N= 6.751333585108D+02 E-N=-2.515431335828D+03 KE= 4.958035561725D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147626 29.026815 2 O -19.147622 29.026768 3 O -10.277416 15.889686 4 O -10.240725 15.887569 5 O -10.240546 15.896269 6 O -10.193959 15.895417 7 O -10.193931 15.886182 8 O -10.185455 15.874845 9 O -10.184628 15.888812 10 O -10.183852 15.882920 11 O -10.183658 15.889398 12 O -1.066392 2.259679 13 O -0.980034 2.722385 14 O -0.861549 1.371611 15 O -0.749161 1.541680 16 O -0.748119 1.508422 17 O -0.740324 1.544586 18 O -0.638085 1.724039 19 O -0.614197 1.554623 20 O -0.590720 1.503576 21 O -0.586756 1.470918 22 O -0.525121 0.984613 23 O -0.508029 1.065338 24 O -0.495024 1.515940 25 O -0.479252 1.456310 26 O -0.448413 1.108688 27 O -0.430729 1.554927 28 O -0.428840 1.401426 29 O -0.406580 1.371339 30 O -0.403552 1.311150 31 O -0.397139 1.177376 32 O -0.385169 1.203650 33 O -0.372625 1.538870 34 O -0.352642 1.601628 35 O -0.329323 2.133266 36 O -0.321977 1.647560 37 O -0.302651 1.509963 38 O -0.301912 1.546146 39 O -0.260837 1.627132 40 O -0.259820 2.131736 41 O -0.236967 1.768518 42 V 0.011857 1.423236 43 V 0.077401 0.945612 44 V 0.096176 1.104088 45 V 0.109629 1.075137 46 V 0.122967 1.951965 47 V 0.130575 1.238773 48 V 0.138364 1.343246 49 V 0.141280 1.025227 50 V 0.154959 1.156886 51 V 0.171044 1.260759 52 V 0.171110 1.662284 53 V 0.171814 1.353865 54 V 0.198259 2.054166 55 V 0.200766 1.223637 56 V 0.210029 1.422235 57 V 0.212941 1.702631 58 V 0.224744 1.708274 59 V 0.225742 1.204652 60 V 0.241477 1.600285 61 V 0.243969 1.642363 62 V 0.253030 1.648993 63 V 0.279772 1.702648 64 V 0.314217 2.572303 65 V 0.344483 1.867488 66 V 0.395228 2.122944 67 V 0.422560 2.116453 68 V 0.486225 1.664217 69 V 0.499964 1.952324 70 V 0.514790 1.786938 71 V 0.531313 1.877863 72 V 0.548089 2.567871 73 V 0.556625 2.002504 74 V 0.562647 2.261435 75 V 0.592816 2.311736 76 V 0.598845 2.405923 77 V 0.604352 2.359752 78 V 0.622755 2.207199 79 V 0.639548 2.525715 80 V 0.640692 2.277206 81 V 0.661556 2.342155 82 V 0.676352 2.524051 83 V 0.678803 2.649206 84 V 0.710299 2.396095 85 V 0.712879 2.251979 86 V 0.768184 2.261314 87 V 0.791185 2.058304 88 V 0.805283 2.667823 89 V 0.809804 2.234700 90 V 0.829265 2.505292 91 V 0.830112 2.669853 92 V 0.839622 2.729320 93 V 0.844205 2.728758 94 V 0.852924 2.491747 95 V 0.859814 2.571846 96 V 0.865716 2.696841 97 V 0.879981 2.626084 98 V 0.898062 2.562497 99 V 0.913463 2.659963 100 V 0.913655 2.391397 101 V 0.933570 2.692963 102 V 0.937612 2.786718 103 V 0.942149 2.781158 104 V 0.961618 2.412190 105 V 1.031172 2.555799 106 V 1.036602 2.761364 107 V 1.074059 2.327845 108 V 1.103314 2.818348 109 V 1.113355 3.133934 110 V 1.161698 2.395417 111 V 1.173698 2.571687 112 V 1.204084 2.572508 113 V 1.222000 2.318104 114 V 1.259587 2.509844 115 V 1.305537 2.580252 116 V 1.331865 2.540171 117 V 1.377192 2.968098 118 V 1.393685 2.869605 119 V 1.490029 2.675627 120 V 1.494239 2.633105 121 V 1.537456 2.718244 122 V 1.581921 2.733811 123 V 1.589730 2.702947 124 V 1.635977 2.843472 125 V 1.640477 2.937963 126 V 1.677466 2.901120 127 V 1.698065 2.990674 128 V 1.718214 3.021735 129 V 1.731231 2.966239 130 V 1.761491 3.076976 131 V 1.776055 3.023159 132 V 1.792741 3.070046 133 V 1.823294 3.323627 134 V 1.826933 3.009086 135 V 1.865785 3.321490 136 V 1.897130 3.230481 137 V 1.923868 3.305575 138 V 1.932188 3.385020 139 V 1.966435 3.813443 140 V 1.990868 3.478107 141 V 2.009038 3.688792 142 V 2.025383 3.448735 143 V 2.048525 3.456408 144 V 2.050583 3.711189 145 V 2.072617 3.503013 146 V 2.101600 3.515440 147 V 2.118537 3.565937 148 V 2.124778 3.541590 149 V 2.188201 3.443897 150 V 2.198805 3.723315 151 V 2.202653 3.985614 152 V 2.236049 3.747181 153 V 2.251542 3.643473 154 V 2.306376 3.762240 155 V 2.350972 3.728546 156 V 2.371634 3.810919 157 V 2.384995 3.778480 158 V 2.406230 3.737901 159 V 2.428236 3.970078 160 V 2.437797 3.882945 161 V 2.447192 3.882199 162 V 2.473017 3.927418 163 V 2.534557 3.958929 164 V 2.574844 4.025828 165 V 2.608681 4.255636 166 V 2.661683 4.187913 167 V 2.666883 4.142288 168 V 2.697139 4.224081 169 V 2.697351 4.170104 170 V 2.731085 4.242111 171 V 2.774346 4.458656 172 V 2.786492 4.314575 173 V 2.823453 4.367679 174 V 2.871930 4.586287 175 V 2.895167 4.661597 176 V 2.913305 4.624234 177 V 2.998305 4.599534 178 V 3.151926 5.081243 179 V 3.997348 10.765557 180 V 4.171000 10.159067 181 V 4.184540 10.552294 182 V 4.264420 10.282908 183 V 4.281467 10.292163 184 V 4.416788 10.680791 185 V 4.428321 10.553362 186 V 4.557157 10.557280 187 V 4.564984 10.641518 188 V 4.709434 11.103118 189 V 5.028450 12.111747 Total kinetic energy from orbitals= 4.958035561725D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 132.336 0.000 145.408 9.794 0.000 115.188 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018843776 0.000000043 -0.023600982 2 6 -0.012792551 -0.007477071 0.002804722 3 6 -0.012792359 0.007476964 0.002804677 4 1 -0.007521241 0.000000019 -0.000001722 5 1 0.006816280 0.006258500 0.006245450 6 1 0.006816321 -0.006258514 0.006245421 7 1 0.001360456 0.000000062 0.009531371 8 8 -0.003175371 -0.013083218 0.004440670 9 8 -0.003174804 0.013083240 0.004440430 10 6 -0.004557329 0.001284627 0.002546895 11 6 -0.004557172 -0.001284588 0.002546777 12 6 0.002718783 0.001823476 -0.004846961 13 6 -0.003382366 0.007548129 0.007592710 14 6 -0.003382299 -0.007548437 0.007592767 15 6 0.002718571 -0.001823269 -0.004846749 16 1 0.006963534 0.000394227 -0.003533156 17 1 0.006963354 -0.000394361 -0.003533015 18 1 -0.000219143 -0.008646775 -0.001010441 19 1 -0.003993169 -0.000770000 -0.004260023 20 1 -0.003993306 0.000770171 -0.004260098 21 1 -0.000219037 0.008646773 -0.001010485 22 1 0.005279529 0.001212504 -0.002944126 23 1 0.005279543 -0.001212501 -0.002944132 ------------------------------------------------------------------- Cartesian Forces: Max 0.023600982 RMS 0.006555334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013084668 RMS 0.003038904 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00340 0.00349 0.00372 0.01059 0.01360 Eigenvalues --- 0.01993 0.02275 0.02419 0.02608 0.03420 Eigenvalues --- 0.03531 0.03998 0.04071 0.04328 0.04419 Eigenvalues --- 0.04504 0.04835 0.05657 0.06206 0.06697 Eigenvalues --- 0.06974 0.06987 0.08000 0.08030 0.08259 Eigenvalues --- 0.08833 0.08844 0.09617 0.10040 0.10161 Eigenvalues --- 0.10351 0.10878 0.11140 0.11298 0.12333 Eigenvalues --- 0.16947 0.17583 0.19518 0.19645 0.22012 Eigenvalues --- 0.22614 0.24156 0.24781 0.25202 0.25424 Eigenvalues --- 0.26607 0.27778 0.28765 0.29794 0.31293 Eigenvalues --- 0.31430 0.31452 0.31579 0.31674 0.31829 Eigenvalues --- 0.32323 0.32359 0.32633 0.34089 0.37187 Eigenvalues --- 0.37802 0.37885 0.52365 RFO step: Lambda=-8.74290356D-03 EMin= 3.39724353D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02120983 RMS(Int)= 0.00063408 Iteration 2 RMS(Cart)= 0.00055074 RMS(Int)= 0.00029287 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07698 -0.00121 0.00000 0.00558 0.00558 2.08256 R2 2.07759 -0.00398 0.00000 -0.00492 -0.00492 2.07267 R3 2.71853 -0.01308 0.00000 -0.05174 -0.05146 2.66707 R4 2.71853 -0.01308 0.00000 -0.05174 -0.05146 2.66707 R5 2.94327 -0.00463 0.00000 -0.00718 -0.00723 2.93604 R6 2.09154 -0.00849 0.00000 -0.02405 -0.02405 2.06749 R7 2.72841 -0.00483 0.00000 -0.02835 -0.02844 2.69998 R8 2.93619 -0.00191 0.00000 -0.00500 -0.00490 2.93129 R9 2.09154 -0.00849 0.00000 -0.02405 -0.02405 2.06749 R10 2.72841 -0.00483 0.00000 -0.02835 -0.02843 2.69998 R11 2.93619 -0.00191 0.00000 -0.00500 -0.00490 2.93129 R12 2.53609 -0.00451 0.00000 -0.00550 -0.00558 2.53051 R13 2.86813 0.00118 0.00000 -0.00582 -0.00585 2.86228 R14 2.03745 0.00606 0.00000 0.01570 0.01570 2.05315 R15 2.86813 0.00118 0.00000 -0.00582 -0.00585 2.86228 R16 2.03745 0.00606 0.00000 0.01570 0.01570 2.05315 R17 2.93041 -0.00016 0.00000 0.00599 0.00592 2.93633 R18 2.09218 -0.00864 0.00000 -0.02520 -0.02520 2.06698 R19 2.91803 0.00362 0.00000 0.01890 0.01868 2.93672 R20 2.08550 -0.00562 0.00000 -0.01708 -0.01708 2.06843 R21 2.08775 -0.00607 0.00000 -0.01896 -0.01896 2.06879 R22 2.93041 -0.00016 0.00000 0.00599 0.00592 2.93633 R23 2.08550 -0.00562 0.00000 -0.01708 -0.01708 2.06843 R24 2.08775 -0.00607 0.00000 -0.01895 -0.01895 2.06879 R25 2.09218 -0.00864 0.00000 -0.02520 -0.02520 2.06698 A1 2.01658 -0.00804 0.00000 -0.10140 -0.10125 1.91533 A2 1.91195 0.00109 0.00000 0.01647 0.01606 1.92801 A3 1.91195 0.00109 0.00000 0.01647 0.01606 1.92801 A4 1.87353 0.00158 0.00000 0.02856 0.02759 1.90112 A5 1.87353 0.00158 0.00000 0.02856 0.02759 1.90112 A6 1.87059 0.00351 0.00000 0.01941 0.01911 1.88970 A7 1.99173 -0.00099 0.00000 -0.02941 -0.03034 1.96140 A8 1.83639 -0.00156 0.00000 -0.00568 -0.00587 1.83052 A9 1.91452 0.00027 0.00000 -0.00228 -0.00238 1.91215 A10 1.81452 0.00220 0.00000 0.04683 0.04739 1.86192 A11 1.95099 -0.00290 0.00000 -0.03504 -0.03636 1.91463 A12 1.95085 0.00336 0.00000 0.03180 0.03183 1.98268 A13 1.99173 -0.00099 0.00000 -0.02941 -0.03034 1.96140 A14 1.83639 -0.00156 0.00000 -0.00568 -0.00587 1.83052 A15 1.91452 0.00027 0.00000 -0.00228 -0.00238 1.91215 A16 1.81452 0.00220 0.00000 0.04683 0.04739 1.86192 A17 1.95099 -0.00290 0.00000 -0.03504 -0.03636 1.91463 A18 1.95085 0.00336 0.00000 0.03180 0.03183 1.98268 A19 1.91066 -0.00020 0.00000 -0.00438 -0.00406 1.90660 A20 1.91066 -0.00020 0.00000 -0.00438 -0.00406 1.90660 A21 1.99982 -0.00017 0.00000 -0.00246 -0.00254 1.99728 A22 2.20322 -0.00493 0.00000 -0.03819 -0.03816 2.16507 A23 2.08003 0.00511 0.00000 0.04069 0.04073 2.12076 A24 1.99982 -0.00017 0.00000 -0.00246 -0.00254 1.99728 A25 2.20322 -0.00493 0.00000 -0.03819 -0.03816 2.16507 A26 2.08004 0.00511 0.00000 0.04069 0.04073 2.12076 A27 1.84541 0.00091 0.00000 0.01096 0.01096 1.85637 A28 1.90742 -0.00101 0.00000 -0.00865 -0.00864 1.89878 A29 1.92791 -0.00021 0.00000 -0.00781 -0.00783 1.92008 A30 1.87389 0.00149 0.00000 0.01120 0.01127 1.88515 A31 1.97472 -0.00102 0.00000 -0.00821 -0.00820 1.96653 A32 1.93128 -0.00011 0.00000 0.00300 0.00288 1.93415 A33 1.91981 -0.00144 0.00000 -0.00838 -0.00839 1.91141 A34 1.91160 -0.00082 0.00000 -0.00850 -0.00849 1.90311 A35 1.90694 0.00013 0.00000 -0.00323 -0.00320 1.90374 A36 1.92925 0.00113 0.00000 0.00625 0.00625 1.93550 A37 1.93618 0.00126 0.00000 0.00788 0.00777 1.94395 A38 1.85901 -0.00024 0.00000 0.00617 0.00609 1.86511 A39 1.91981 -0.00144 0.00000 -0.00838 -0.00839 1.91141 A40 1.92925 0.00113 0.00000 0.00625 0.00625 1.93550 A41 1.93618 0.00126 0.00000 0.00788 0.00777 1.94395 A42 1.91160 -0.00082 0.00000 -0.00850 -0.00849 1.90311 A43 1.90694 0.00013 0.00000 -0.00323 -0.00320 1.90374 A44 1.85901 -0.00024 0.00000 0.00617 0.00609 1.86511 A45 1.84541 0.00091 0.00000 0.01096 0.01096 1.85637 A46 1.90742 -0.00101 0.00000 -0.00865 -0.00864 1.89878 A47 1.92791 -0.00021 0.00000 -0.00781 -0.00783 1.92008 A48 1.87389 0.00149 0.00000 0.01120 0.01127 1.88515 A49 1.97473 -0.00102 0.00000 -0.00821 -0.00820 1.96653 A50 1.93128 -0.00011 0.00000 0.00300 0.00288 1.93415 D1 1.75042 0.00344 0.00000 0.03579 0.03610 1.78651 D2 -2.33064 -0.00479 0.00000 -0.06047 -0.06111 -2.39175 D3 -0.32258 -0.00048 0.00000 -0.00406 -0.00420 -0.32678 D4 -1.75042 -0.00344 0.00000 -0.03579 -0.03610 -1.78651 D5 2.33064 0.00479 0.00000 0.06047 0.06111 2.39175 D6 0.32258 0.00048 0.00000 0.00406 0.00420 0.32678 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.97773 0.00121 0.00000 0.03837 0.03822 2.01595 D9 -2.20446 0.00444 0.00000 0.07160 0.07134 -2.13312 D10 -1.97773 -0.00121 0.00000 -0.03837 -0.03822 -2.01595 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10100 0.00322 0.00000 0.03323 0.03312 2.13411 D13 2.20446 -0.00444 0.00000 -0.07159 -0.07134 2.13312 D14 -2.10100 -0.00322 0.00000 -0.03323 -0.03312 -2.13411 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19627 0.00028 0.00000 0.00051 0.00044 -0.19584 D17 -2.29530 0.00108 0.00000 0.01469 0.01556 -2.27973 D18 1.88060 0.00143 0.00000 0.01125 0.01114 1.89174 D19 -0.97657 0.00051 0.00000 0.00252 0.00237 -0.97420 D20 1.03553 0.00224 0.00000 0.01711 0.01701 1.05254 D21 -3.11893 0.00130 0.00000 0.01012 0.01002 -3.10892 D22 1.25082 -0.00279 0.00000 -0.06465 -0.06420 1.18662 D23 -3.02026 -0.00107 0.00000 -0.05006 -0.04957 -3.06983 D24 -0.89154 -0.00201 0.00000 -0.05705 -0.05656 -0.94810 D25 -3.00653 0.00026 0.00000 -0.00805 -0.00816 -3.01469 D26 -0.99443 0.00199 0.00000 0.00654 0.00648 -0.98796 D27 1.13429 0.00105 0.00000 -0.00045 -0.00051 1.13377 D28 0.19627 -0.00028 0.00000 -0.00051 -0.00044 0.19584 D29 2.29530 -0.00108 0.00000 -0.01469 -0.01556 2.27973 D30 -1.88060 -0.00143 0.00000 -0.01125 -0.01114 -1.89174 D31 0.97657 -0.00051 0.00000 -0.00252 -0.00237 0.97420 D32 -1.03553 -0.00224 0.00000 -0.01711 -0.01701 -1.05254 D33 3.11893 -0.00130 0.00000 -0.01012 -0.01001 3.10892 D34 -1.25082 0.00279 0.00000 0.06465 0.06420 -1.18662 D35 3.02026 0.00107 0.00000 0.05006 0.04957 3.06983 D36 0.89154 0.00201 0.00000 0.05705 0.05656 0.94810 D37 3.00653 -0.00026 0.00000 0.00805 0.00816 3.01469 D38 0.99443 -0.00199 0.00000 -0.00654 -0.00648 0.98796 D39 -1.13429 -0.00105 0.00000 0.00045 0.00052 -1.13377 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.12518 0.00084 0.00000 0.00319 0.00303 3.12821 D42 -3.12517 -0.00084 0.00000 -0.00319 -0.00303 -3.12821 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.03109 -0.00087 0.00000 -0.00336 -0.00319 1.02790 D45 -1.00385 -0.00086 0.00000 -0.00408 -0.00412 -1.00797 D46 -3.13984 -0.00112 0.00000 -0.01049 -0.01039 3.13296 D47 -2.12567 -0.00019 0.00000 -0.00118 -0.00103 -2.12670 D48 2.12258 -0.00018 0.00000 -0.00190 -0.00197 2.12061 D49 -0.01341 -0.00044 0.00000 -0.00832 -0.00823 -0.02165 D50 -1.03109 0.00087 0.00000 0.00336 0.00319 -1.02790 D51 1.00385 0.00086 0.00000 0.00408 0.00412 1.00797 D52 3.13984 0.00112 0.00000 0.01049 0.01039 -3.13296 D53 2.12567 0.00019 0.00000 0.00118 0.00103 2.12670 D54 -2.12258 0.00018 0.00000 0.00190 0.00197 -2.12061 D55 0.01341 0.00044 0.00000 0.00832 0.00823 0.02165 D56 1.03876 0.00120 0.00000 0.01344 0.01332 1.05208 D57 -3.12071 0.00115 0.00000 0.01034 0.01034 -3.11037 D58 -1.09054 0.00048 0.00000 0.01111 0.01108 -1.07946 D59 -0.95499 -0.00015 0.00000 -0.00095 -0.00107 -0.95606 D60 1.16872 -0.00019 0.00000 -0.00405 -0.00405 1.16467 D61 -3.08430 -0.00087 0.00000 -0.00328 -0.00331 -3.08761 D62 -3.11773 0.00019 0.00000 -0.00010 -0.00025 -3.11798 D63 -0.99401 0.00015 0.00000 -0.00320 -0.00323 -0.99724 D64 1.03615 -0.00053 0.00000 -0.00243 -0.00249 1.03366 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.11317 -0.00123 0.00000 -0.01207 -0.01206 2.10111 D67 -2.11184 -0.00002 0.00000 0.00447 0.00455 -2.10730 D68 -2.11317 0.00123 0.00000 0.01207 0.01206 -2.10111 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.05817 0.00121 0.00000 0.01654 0.01660 2.07478 D71 2.11184 0.00002 0.00000 -0.00447 -0.00454 2.10730 D72 -2.05817 -0.00121 0.00000 -0.01654 -0.01660 -2.07478 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.03876 -0.00120 0.00000 -0.01344 -0.01332 -1.05208 D75 0.95499 0.00015 0.00000 0.00095 0.00107 0.95606 D76 3.11773 -0.00019 0.00000 0.00010 0.00025 3.11798 D77 3.12071 -0.00115 0.00000 -0.01034 -0.01034 3.11037 D78 -1.16872 0.00019 0.00000 0.00405 0.00405 -1.16467 D79 0.99401 -0.00015 0.00000 0.00320 0.00323 0.99724 D80 1.09054 -0.00048 0.00000 -0.01111 -0.01108 1.07946 D81 3.08430 0.00087 0.00000 0.00328 0.00331 3.08761 D82 -1.03615 0.00053 0.00000 0.00243 0.00249 -1.03366 Item Value Threshold Converged? Maximum Force 0.013085 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.104899 0.001800 NO RMS Displacement 0.021355 0.001200 NO Predicted change in Energy=-4.774618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190827 -0.498783 -0.026792 2 6 0 0.671266 -1.275626 -1.163190 3 6 0 0.671266 0.278059 -1.163190 4 1 0 -1.071810 -0.498783 1.068807 5 1 0 0.687806 -1.692185 -2.174720 6 1 0 0.687806 0.694618 -2.174720 7 1 0 -2.257151 -0.498783 -0.283589 8 8 0 -0.584564 0.644991 -0.589060 9 8 0 -0.584564 -1.642558 -0.589061 10 6 0 3.117939 -1.168328 -1.000892 11 6 0 3.117940 0.170761 -1.000892 12 6 0 1.894963 0.797329 -0.363776 13 6 0 1.795178 0.278239 1.097392 14 6 0 1.795178 -1.275805 1.097392 15 6 0 1.894963 -1.794896 -0.363775 16 1 0 3.921805 -1.776651 -1.406082 17 1 0 3.921805 0.779084 -1.406083 18 1 0 1.920747 1.890576 -0.387036 19 1 0 2.640012 0.668640 1.673511 20 1 0 2.640012 -1.666206 1.673511 21 1 0 1.920747 -2.888143 -0.387036 22 1 0 0.885520 -1.674902 1.557544 23 1 0 0.885520 0.677336 1.557544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315659 0.000000 3 C 2.315659 1.553686 0.000000 4 H 1.102045 2.936598 2.936598 0.000000 5 H 3.093067 1.094069 2.214798 3.878263 0.000000 6 H 3.093067 2.214798 1.094069 3.878263 2.386803 7 H 1.096810 3.154808 3.154808 1.798335 3.697750 8 O 1.411354 2.365482 1.428766 2.072234 3.097682 9 O 1.411354 1.428766 2.365482 2.072234 2.033643 10 C 4.467956 2.454397 2.846856 4.720799 2.749154 11 C 4.467956 2.846856 2.454397 4.720799 3.279328 12 C 3.363862 2.536463 1.551173 3.540331 3.306725 13 C 3.283867 2.964440 2.524561 2.970556 3.976878 14 C 3.283867 2.524562 2.964440 2.970556 3.479420 15 C 3.363862 1.551173 2.536463 3.540331 2.178829 16 H 5.447421 3.297882 3.853159 5.717885 3.325160 17 H 5.447421 3.853159 3.297882 5.717885 4.142067 18 H 3.939633 3.491197 2.182620 4.096818 4.189527 19 H 4.350774 3.962702 3.474966 3.937787 4.918687 20 H 4.350774 3.474966 3.962702 3.937787 4.315167 21 H 3.939633 2.182620 3.491197 4.096818 2.479168 22 H 2.864366 2.758209 3.355944 2.335221 3.737537 23 H 2.864366 3.355944 2.758209 2.335222 4.425326 6 7 8 9 10 6 H 0.000000 7 H 3.697750 0.000000 8 O 2.033643 2.049166 0.000000 9 O 3.097682 2.049166 2.287549 0.000000 10 C 3.279328 5.463919 4.143219 3.755400 0.000000 11 C 2.749154 5.463919 3.755400 4.143219 1.339090 12 C 2.178829 4.350447 2.494397 3.485952 2.401125 13 C 3.479420 4.351120 2.939694 3.492386 2.871419 14 C 3.976878 4.351120 3.492385 2.939695 2.482749 15 C 3.306725 4.350447 3.485951 2.494397 1.514654 16 H 4.142068 6.408778 5.180660 4.581798 1.086479 17 H 3.325160 6.408778 4.581798 5.180660 2.145412 18 H 2.479168 4.813998 2.805153 4.335947 3.341704 19 H 4.315167 5.401419 3.939249 4.567139 3.279527 20 H 4.918687 5.401419 4.567139 3.939249 2.762015 21 H 4.189527 4.813998 4.335947 2.805152 2.183541 22 H 4.425326 3.827455 3.485823 2.601942 3.433061 23 H 3.737537 3.827455 2.601942 3.485824 3.864682 11 12 13 14 15 11 C 0.000000 12 C 1.514654 0.000000 13 C 2.482749 1.553841 0.000000 14 C 2.871419 2.538278 1.554044 0.000000 15 C 2.401124 2.592226 2.538278 1.553842 0.000000 16 H 2.145412 3.438003 3.874596 3.322766 2.279216 17 H 1.086479 2.279216 3.322766 3.874597 3.438003 18 H 2.183541 1.093798 2.195206 3.499324 3.685636 19 H 2.762015 2.173061 1.094564 2.196935 3.282475 20 H 3.279527 3.282475 2.196935 1.094564 2.173061 21 H 3.341704 3.685636 3.499324 2.195206 1.093798 22 H 3.864682 3.289738 2.203175 1.094759 2.173670 23 H 3.433061 2.173670 1.094759 2.203175 3.289738 16 17 18 19 20 16 H 0.000000 17 H 2.555735 0.000000 18 H 4.300144 2.505614 0.000000 19 H 4.135981 3.337527 2.501265 0.000000 20 H 3.337527 4.135981 4.172997 2.334846 0.000000 21 H 2.505614 4.300144 4.778719 4.172997 2.501265 22 H 4.244109 4.901445 4.191149 2.929826 1.758342 23 H 4.901445 4.244109 2.514963 1.758342 2.929826 21 22 23 21 H 0.000000 22 H 2.514963 0.000000 23 H 4.191149 2.352239 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.288943 0.000000 0.307069 2 6 0 0.426468 0.776843 -0.828703 3 6 0 0.426468 -0.776843 -0.828704 4 1 0 2.170293 0.000000 1.402708 5 1 0 0.409588 1.193402 -1.840227 6 1 0 0.409588 -1.193401 -1.840228 7 1 0 3.355180 0.000000 0.049913 8 8 0 1.682491 -1.143775 -0.254996 9 8 0 1.682491 1.143775 -0.254996 10 6 0 -2.020151 0.669545 -0.665583 11 6 0 -2.020151 -0.669545 -0.665583 12 6 0 -0.796961 -1.296113 -0.028878 13 6 0 -0.696685 -0.777022 1.432256 14 6 0 -0.696685 0.777021 1.432256 15 6 0 -0.796961 1.296113 -0.028877 16 1 0 -2.824153 1.277868 -1.070503 17 1 0 -2.824153 -1.277867 -1.070504 18 1 0 -0.822753 -2.389360 -0.052130 19 1 0 -1.541325 -1.167423 2.008659 20 1 0 -1.541325 1.167423 2.008659 21 1 0 -0.822752 2.389360 -0.052129 22 1 0 0.213128 1.176119 1.892102 23 1 0 0.213128 -1.176120 1.892102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0129678 1.1827847 1.0835095 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1328249723 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.19D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo product optimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000227 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584833207 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0092 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 -0.000093593 -0.000000029 -0.000692951 2 6 -0.001069207 -0.001100583 0.000750247 3 6 -0.001069216 0.001100591 0.000750265 4 1 -0.000433087 -0.000000001 0.000311142 5 1 0.000902316 0.000653985 -0.000360456 6 1 0.000902315 -0.000653988 -0.000360458 7 1 -0.000248785 0.000000002 0.000725743 8 8 0.000048699 0.000724628 -0.000160526 9 8 0.000048671 -0.000724606 -0.000160495 10 6 -0.000241075 -0.000591132 -0.000044989 11 6 -0.000241077 0.000591130 -0.000045018 12 6 0.000513061 -0.000661710 -0.000342071 13 6 -0.000011340 0.000225569 0.000355340 14 6 -0.000011351 -0.000225595 0.000355331 15 6 0.000513032 0.000661732 -0.000342047 16 1 0.000399959 0.000107287 -0.000145276 17 1 0.000399952 -0.000107295 -0.000145256 18 1 -0.000179671 0.000111344 0.000051026 19 1 0.000085859 0.000059883 -0.000155077 20 1 0.000085867 -0.000059874 -0.000155073 21 1 -0.000179655 -0.000111342 0.000051015 22 1 -0.000060839 -0.000060934 -0.000120209 23 1 -0.000060836 0.000060938 -0.000120207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100591 RMS 0.000457626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693676 RMS 0.000195262 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.66D-03 DEPred=-4.77D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1113D-01 Trust test= 9.76D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00349 0.00372 0.01058 0.01359 Eigenvalues --- 0.01993 0.02274 0.02419 0.02617 0.03418 Eigenvalues --- 0.03529 0.03998 0.04071 0.04328 0.04426 Eigenvalues --- 0.04503 0.04835 0.05664 0.06203 0.06692 Eigenvalues --- 0.06973 0.06988 0.08000 0.08140 0.08267 Eigenvalues --- 0.08831 0.08863 0.09617 0.10038 0.10158 Eigenvalues --- 0.10349 0.10874 0.11070 0.11297 0.12329 Eigenvalues --- 0.16939 0.17588 0.19516 0.19644 0.22011 Eigenvalues --- 0.22617 0.24154 0.24777 0.25199 0.25428 Eigenvalues --- 0.26598 0.28053 0.28760 0.29766 0.31292 Eigenvalues --- 0.31430 0.31452 0.31625 0.31673 0.31829 Eigenvalues --- 0.32323 0.32350 0.32698 0.34165 0.37530 Eigenvalues --- 0.37719 0.37885 0.52383 RFO step: Lambda=-7.00390247D-05 EMin= 3.39700430D-03 Quartic linear search produced a step of 0.05392. Iteration 1 RMS(Cart)= 0.00368072 RMS(Int)= 0.00003371 Iteration 2 RMS(Cart)= 0.00002387 RMS(Int)= 0.00002346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08256 0.00026 0.00030 0.00049 0.00079 2.08335 R2 2.07267 0.00007 -0.00027 0.00022 -0.00004 2.07263 R3 2.66707 0.00069 -0.00277 0.00567 0.00291 2.66998 R4 2.66707 0.00069 -0.00277 0.00566 0.00291 2.66998 R5 2.93604 0.00039 -0.00039 0.00246 0.00208 2.93812 R6 2.06749 0.00010 -0.00130 0.00186 0.00056 2.06805 R7 2.69998 0.00034 -0.00153 -0.00033 -0.00187 2.69811 R8 2.93129 0.00012 -0.00026 0.00038 0.00012 2.93141 R9 2.06749 0.00010 -0.00130 0.00186 0.00056 2.06805 R10 2.69998 0.00034 -0.00153 -0.00033 -0.00187 2.69811 R11 2.93129 0.00012 -0.00026 0.00038 0.00012 2.93141 R12 2.53051 0.00010 -0.00030 0.00113 0.00082 2.53133 R13 2.86228 0.00005 -0.00032 -0.00004 -0.00036 2.86192 R14 2.05315 0.00029 0.00085 -0.00007 0.00077 2.05392 R15 2.86228 0.00005 -0.00032 -0.00004 -0.00036 2.86192 R16 2.05315 0.00029 0.00085 -0.00007 0.00077 2.05392 R17 2.93633 0.00009 0.00032 0.00018 0.00050 2.93683 R18 2.06698 0.00011 -0.00136 0.00192 0.00056 2.06754 R19 2.93672 0.00040 0.00101 -0.00026 0.00073 2.93744 R20 2.06843 0.00001 -0.00092 0.00088 -0.00004 2.06839 R21 2.06879 0.00002 -0.00102 0.00120 0.00018 2.06897 R22 2.93633 0.00009 0.00032 0.00018 0.00050 2.93683 R23 2.06843 0.00001 -0.00092 0.00088 -0.00004 2.06839 R24 2.06879 0.00002 -0.00102 0.00120 0.00018 2.06897 R25 2.06698 0.00011 -0.00136 0.00192 0.00056 2.06754 A1 1.91533 -0.00061 -0.00546 0.00001 -0.00544 1.90989 A2 1.92801 0.00009 0.00087 -0.00039 0.00046 1.92847 A3 1.92801 0.00009 0.00087 -0.00039 0.00046 1.92847 A4 1.90112 0.00026 0.00149 0.00071 0.00214 1.90326 A5 1.90112 0.00026 0.00149 0.00071 0.00214 1.90326 A6 1.88970 -0.00007 0.00103 -0.00062 0.00038 1.89008 A7 1.96140 -0.00026 -0.00164 -0.00684 -0.00855 1.95284 A8 1.83052 0.00009 -0.00032 0.00113 0.00080 1.83133 A9 1.91215 -0.00007 -0.00013 -0.00058 -0.00071 1.91143 A10 1.86192 0.00026 0.00256 0.00544 0.00805 1.86996 A11 1.91463 -0.00020 -0.00196 -0.00274 -0.00483 1.90980 A12 1.98268 0.00021 0.00172 0.00373 0.00544 1.98812 A13 1.96140 -0.00026 -0.00164 -0.00684 -0.00855 1.95284 A14 1.83052 0.00009 -0.00032 0.00113 0.00080 1.83133 A15 1.91215 -0.00007 -0.00013 -0.00058 -0.00071 1.91143 A16 1.86192 0.00026 0.00256 0.00544 0.00805 1.86996 A17 1.91463 -0.00020 -0.00196 -0.00274 -0.00483 1.90980 A18 1.98268 0.00021 0.00172 0.00373 0.00544 1.98812 A19 1.90660 -0.00005 -0.00022 -0.00239 -0.00261 1.90399 A20 1.90660 -0.00005 -0.00022 -0.00239 -0.00261 1.90399 A21 1.99728 -0.00001 -0.00014 -0.00030 -0.00044 1.99684 A22 2.16507 -0.00033 -0.00206 -0.00072 -0.00277 2.16229 A23 2.12076 0.00034 0.00220 0.00100 0.00319 2.12396 A24 1.99728 -0.00001 -0.00014 -0.00030 -0.00044 1.99684 A25 2.16507 -0.00033 -0.00206 -0.00072 -0.00277 2.16229 A26 2.12076 0.00034 0.00220 0.00100 0.00319 2.12396 A27 1.85637 0.00011 0.00059 -0.00080 -0.00021 1.85616 A28 1.89878 0.00001 -0.00047 0.00152 0.00106 1.89983 A29 1.92008 -0.00011 -0.00042 -0.00106 -0.00149 1.91860 A30 1.88515 0.00005 0.00061 0.00033 0.00094 1.88609 A31 1.96653 -0.00007 -0.00044 0.00165 0.00121 1.96773 A32 1.93415 0.00002 0.00016 -0.00154 -0.00140 1.93276 A33 1.91141 -0.00007 -0.00045 -0.00006 -0.00051 1.91090 A34 1.90311 -0.00008 -0.00046 -0.00050 -0.00095 1.90216 A35 1.90374 -0.00005 -0.00017 -0.00104 -0.00121 1.90253 A36 1.93550 0.00006 0.00034 0.00043 0.00076 1.93626 A37 1.94395 0.00009 0.00042 0.00017 0.00058 1.94453 A38 1.86511 0.00004 0.00033 0.00098 0.00130 1.86641 A39 1.91141 -0.00007 -0.00045 -0.00006 -0.00051 1.91090 A40 1.93550 0.00006 0.00034 0.00043 0.00076 1.93626 A41 1.94395 0.00009 0.00042 0.00017 0.00058 1.94453 A42 1.90311 -0.00008 -0.00046 -0.00050 -0.00095 1.90216 A43 1.90374 -0.00005 -0.00017 -0.00104 -0.00121 1.90253 A44 1.86511 0.00004 0.00033 0.00098 0.00130 1.86641 A45 1.85637 0.00011 0.00059 -0.00080 -0.00021 1.85616 A46 1.89878 0.00001 -0.00047 0.00152 0.00106 1.89983 A47 1.92008 -0.00011 -0.00042 -0.00106 -0.00149 1.91860 A48 1.88515 0.00005 0.00061 0.00033 0.00094 1.88609 A49 1.96653 -0.00007 -0.00044 0.00165 0.00121 1.96773 A50 1.93415 0.00002 0.00016 -0.00154 -0.00140 1.93276 D1 1.78651 0.00015 0.00195 -0.00933 -0.00737 1.77915 D2 -2.39175 -0.00039 -0.00329 -0.00910 -0.01243 -2.40418 D3 -0.32678 0.00003 -0.00023 -0.00821 -0.00845 -0.33523 D4 -1.78651 -0.00015 -0.00195 0.00933 0.00737 -1.77915 D5 2.39175 0.00039 0.00329 0.00910 0.01243 2.40418 D6 0.32678 -0.00003 0.00023 0.00821 0.00845 0.33523 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.01595 0.00023 0.00206 0.00377 0.00581 2.02175 D9 -2.13312 0.00049 0.00385 0.00856 0.01237 -2.12075 D10 -2.01595 -0.00023 -0.00206 -0.00377 -0.00581 -2.02175 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13411 0.00026 0.00179 0.00480 0.00657 2.14068 D13 2.13312 -0.00049 -0.00385 -0.00856 -0.01237 2.12075 D14 -2.13411 -0.00026 -0.00179 -0.00480 -0.00657 -2.14068 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19584 0.00000 0.00002 -0.00495 -0.00493 -0.20077 D17 -2.27973 0.00013 0.00084 -0.00025 0.00067 -2.27907 D18 1.89174 0.00009 0.00060 -0.00285 -0.00225 1.88949 D19 -0.97420 0.00001 0.00013 -0.00121 -0.00110 -0.97529 D20 1.05254 0.00012 0.00092 -0.00050 0.00041 1.05295 D21 -3.10892 0.00009 0.00054 -0.00210 -0.00157 -3.11048 D22 1.18662 -0.00050 -0.00346 -0.01201 -0.01544 1.17118 D23 -3.06983 -0.00038 -0.00267 -0.01130 -0.01393 -3.08376 D24 -0.94810 -0.00042 -0.00305 -0.01289 -0.01591 -0.96401 D25 -3.01469 -0.00018 -0.00044 -0.00456 -0.00501 -3.01970 D26 -0.98796 -0.00006 0.00035 -0.00385 -0.00350 -0.99146 D27 1.13377 -0.00010 -0.00003 -0.00545 -0.00548 1.12829 D28 0.19584 0.00000 -0.00002 0.00495 0.00493 0.20077 D29 2.27973 -0.00013 -0.00084 0.00025 -0.00067 2.27907 D30 -1.89174 -0.00009 -0.00060 0.00285 0.00225 -1.88949 D31 0.97420 -0.00001 -0.00013 0.00121 0.00110 0.97529 D32 -1.05254 -0.00012 -0.00092 0.00050 -0.00041 -1.05295 D33 3.10892 -0.00009 -0.00054 0.00210 0.00157 3.11048 D34 -1.18662 0.00050 0.00346 0.01201 0.01544 -1.17118 D35 3.06983 0.00038 0.00267 0.01130 0.01393 3.08376 D36 0.94810 0.00042 0.00305 0.01289 0.01591 0.96401 D37 3.01469 0.00018 0.00044 0.00456 0.00501 3.01970 D38 0.98796 0.00006 -0.00035 0.00385 0.00351 0.99146 D39 -1.13377 0.00010 0.00003 0.00545 0.00548 -1.12829 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.12821 0.00001 0.00016 -0.00190 -0.00174 3.12646 D42 -3.12821 -0.00001 -0.00016 0.00190 0.00174 -3.12646 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.02790 0.00002 -0.00017 0.00148 0.00132 1.02922 D45 -1.00797 -0.00006 -0.00022 -0.00003 -0.00026 -1.00823 D46 3.13296 -0.00008 -0.00056 0.00061 0.00006 3.13301 D47 -2.12670 0.00003 -0.00006 -0.00038 -0.00043 -2.12713 D48 2.12061 -0.00006 -0.00011 -0.00190 -0.00201 2.11860 D49 -0.02165 -0.00007 -0.00044 -0.00125 -0.00169 -0.02334 D50 -1.02790 -0.00002 0.00017 -0.00148 -0.00132 -1.02922 D51 1.00797 0.00006 0.00022 0.00003 0.00026 1.00823 D52 -3.13296 0.00008 0.00056 -0.00061 -0.00006 -3.13301 D53 2.12670 -0.00003 0.00006 0.00038 0.00043 2.12713 D54 -2.12061 0.00006 0.00011 0.00190 0.00201 -2.11860 D55 0.02165 0.00007 0.00044 0.00125 0.00170 0.02334 D56 1.05208 0.00012 0.00072 -0.00018 0.00054 1.05262 D57 -3.11037 0.00011 0.00056 0.00000 0.00056 -3.10981 D58 -1.07946 0.00008 0.00060 0.00031 0.00091 -1.07855 D59 -0.95606 -0.00003 -0.00006 -0.00019 -0.00026 -0.95632 D60 1.16467 -0.00005 -0.00022 -0.00002 -0.00024 1.16443 D61 -3.08761 -0.00007 -0.00018 0.00029 0.00011 -3.08749 D62 -3.11798 0.00001 -0.00001 -0.00148 -0.00150 -3.11948 D63 -0.99724 -0.00001 -0.00017 -0.00130 -0.00148 -0.99872 D64 1.03366 -0.00003 -0.00013 -0.00099 -0.00113 1.03254 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10111 -0.00011 -0.00065 -0.00039 -0.00104 2.10007 D67 -2.10730 0.00005 0.00025 0.00123 0.00148 -2.10582 D68 -2.10111 0.00011 0.00065 0.00039 0.00104 -2.10007 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.07478 0.00015 0.00090 0.00162 0.00252 2.07730 D71 2.10730 -0.00005 -0.00025 -0.00123 -0.00148 2.10582 D72 -2.07478 -0.00015 -0.00090 -0.00162 -0.00252 -2.07730 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.05208 -0.00012 -0.00072 0.00018 -0.00054 -1.05262 D75 0.95606 0.00003 0.00006 0.00019 0.00026 0.95632 D76 3.11798 -0.00001 0.00001 0.00148 0.00150 3.11948 D77 3.11037 -0.00011 -0.00056 0.00000 -0.00056 3.10981 D78 -1.16467 0.00005 0.00022 0.00002 0.00024 -1.16443 D79 0.99724 0.00001 0.00017 0.00130 0.00148 0.99872 D80 1.07946 -0.00008 -0.00060 -0.00031 -0.00091 1.07855 D81 3.08761 0.00007 0.00018 -0.00029 -0.00011 3.08749 D82 -1.03366 0.00003 0.00013 0.00099 0.00113 -1.03254 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.017965 0.001800 NO RMS Displacement 0.003684 0.001200 NO Predicted change in Energy=-4.974836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193572 -0.498783 -0.029381 2 6 0 0.669248 -1.276177 -1.160733 3 6 0 0.669248 0.278610 -1.160733 4 1 0 -1.072295 -0.498783 1.066390 5 1 0 0.697312 -1.684178 -2.175812 6 1 0 0.697312 0.686611 -2.175812 7 1 0 -2.261760 -0.498783 -0.278213 8 8 0 -0.588572 0.646394 -0.594012 9 8 0 -0.588572 -1.643961 -0.594012 10 6 0 3.115859 -1.168546 -1.002219 11 6 0 3.115859 0.170979 -1.002219 12 6 0 1.894171 0.796859 -0.362411 13 6 0 1.796740 0.278431 1.099430 14 6 0 1.796740 -1.275998 1.099430 15 6 0 1.894171 -1.794425 -0.362411 16 1 0 3.921361 -1.774596 -1.408659 17 1 0 3.921361 0.777029 -1.408659 18 1 0 1.918344 1.890457 -0.384845 19 1 0 2.642846 0.669604 1.673113 20 1 0 2.642846 -1.667171 1.673113 21 1 0 1.918344 -2.888023 -0.384844 22 1 0 0.887281 -1.675725 1.559653 23 1 0 0.887281 0.678158 1.559653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313957 0.000000 3 C 2.313957 1.554787 0.000000 4 H 1.102461 2.932130 2.932130 0.000000 5 H 3.096412 1.094366 2.209912 3.879245 0.000000 6 H 3.096412 2.209912 1.094366 3.879245 2.370789 7 H 1.096788 3.158162 3.158162 1.795211 3.709737 8 O 1.412892 2.366340 1.427778 2.074211 3.096313 9 O 1.412892 1.427778 2.366340 2.074211 2.038923 10 C 4.468354 2.454102 2.846979 4.718935 2.737255 11 C 4.468354 2.846979 2.454102 4.718935 3.266235 12 C 3.365078 2.536776 1.551237 3.538372 3.297944 13 C 3.289413 2.965869 2.525782 2.972627 3.973384 14 C 3.289413 2.525782 2.965869 2.972627 3.478873 15 C 3.365078 1.551237 2.536776 3.538372 2.175557 16 H 5.449095 3.299413 3.854006 5.717531 3.315296 17 H 5.449095 3.854006 3.299413 5.717531 4.128020 18 H 3.939396 3.491391 2.181809 4.093711 4.180490 19 H 4.356801 3.963816 3.475436 3.941512 4.913208 20 H 4.356801 3.475436 3.963816 3.941512 4.312727 21 H 3.939396 2.181809 3.491391 4.093710 2.479461 22 H 2.870569 2.758202 3.356705 2.338469 3.740302 23 H 2.870569 3.356705 2.758202 2.338469 4.423847 6 7 8 9 10 6 H 0.000000 7 H 3.709737 0.000000 8 O 2.038923 2.052003 0.000000 9 O 3.096313 2.052003 2.290355 0.000000 10 C 3.266235 5.467316 4.145292 3.757055 0.000000 11 C 2.737255 5.467316 3.757055 4.145292 1.339525 12 C 2.175557 4.354025 2.498058 3.489306 2.400977 13 C 3.478873 4.355844 2.948365 3.500436 2.872411 14 C 3.973384 4.355844 3.500436 2.948365 2.483656 15 C 3.297944 4.354025 3.489306 2.498058 1.514464 16 H 4.128020 6.413781 5.183082 4.584781 1.086887 17 H 3.315296 6.413781 4.584781 5.183082 2.144595 18 H 2.479461 4.815922 2.806434 4.338259 3.342557 19 H 4.312727 5.406289 3.947463 4.575424 3.280234 20 H 4.913208 5.406289 4.575424 3.947463 2.762204 21 H 4.180490 4.815922 4.338259 2.806434 2.184444 22 H 4.423847 3.831370 3.494088 2.611020 3.433217 23 H 3.740302 3.831370 2.611020 3.494088 3.865238 11 12 13 14 15 11 C 0.000000 12 C 1.514464 0.000000 13 C 2.483656 1.554103 0.000000 14 C 2.872411 2.538347 1.554429 0.000000 15 C 2.400977 2.591284 2.538347 1.554104 0.000000 16 H 2.144595 3.437515 3.875493 3.324624 2.281343 17 H 1.086887 2.281343 3.324624 3.875493 3.437515 18 H 2.184444 1.094095 2.194649 3.499184 3.685030 19 H 2.762204 2.172571 1.094544 2.197812 3.282577 20 H 3.280234 3.282577 2.197812 1.094544 2.172571 21 H 3.342557 3.685030 3.499184 2.194649 1.094095 22 H 3.865238 3.289655 2.204007 1.094853 2.173073 23 H 3.433217 2.173073 1.094853 2.204007 3.289655 16 17 18 19 20 16 H 0.000000 17 H 2.551625 0.000000 18 H 4.300335 2.509979 0.000000 19 H 4.135944 3.338182 2.500115 0.000000 20 H 3.338182 4.135944 4.173345 2.336775 0.000000 21 H 2.509979 4.300335 4.778480 4.173345 2.500115 22 H 4.245739 4.902298 4.190682 2.931800 1.759249 23 H 4.902298 4.245739 2.512734 1.759249 2.931800 21 22 23 21 H 0.000000 22 H 2.512734 0.000000 23 H 4.190682 2.353883 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.289922 0.000000 0.308710 2 6 0 0.428591 0.777394 -0.825090 3 6 0 0.428591 -0.777394 -0.825090 4 1 0 2.167205 0.000000 1.404321 5 1 0 0.401862 1.185395 -1.840204 6 1 0 0.401862 -1.185395 -1.840204 7 1 0 3.358436 0.000000 0.061283 8 8 0 1.685666 -1.145177 -0.256716 9 8 0 1.685666 1.145177 -0.256716 10 6 0 -2.018226 0.669762 -0.669792 11 6 0 -2.018226 -0.669762 -0.669792 12 6 0 -0.797380 -1.295642 -0.028379 13 6 0 -0.701871 -0.777214 1.433589 14 6 0 -0.701871 0.777214 1.433589 15 6 0 -0.797380 1.295642 -0.028379 16 1 0 -2.823193 1.275813 -1.077291 17 1 0 -2.823193 -1.275813 -1.077291 18 1 0 -0.821523 -2.389240 -0.050844 19 1 0 -1.548731 -1.168388 2.006159 20 1 0 -1.548731 1.168388 2.006159 21 1 0 -0.821523 2.389240 -0.050844 22 1 0 0.206982 1.176942 1.895008 23 1 0 0.206982 -1.176942 1.895008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111683 1.1810644 1.0822781 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8639547869 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo product optimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000681 0.000000 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.584880009 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0092 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 0.000116899 0.000000012 -0.000243659 2 6 0.000140897 -0.000017748 -0.000059398 3 6 0.000140902 0.000017747 -0.000059402 4 1 0.000014934 -0.000000001 -0.000001763 5 1 -0.000078352 -0.000001429 0.000022381 6 1 -0.000078353 0.000001429 0.000022381 7 1 0.000009432 0.000000000 0.000031201 8 8 -0.000167225 -0.000140456 0.000102577 9 8 -0.000167216 0.000140445 0.000102570 10 6 0.000008446 -0.000031269 -0.000010763 11 6 0.000008445 0.000031270 -0.000010764 12 6 0.000004355 0.000019646 0.000037937 13 6 -0.000000687 0.000025158 0.000029411 14 6 -0.000000686 -0.000025158 0.000029410 15 6 0.000004354 -0.000019644 0.000037936 16 1 0.000007735 0.000002921 0.000000190 17 1 0.000007735 -0.000002922 0.000000190 18 1 0.000000721 -0.000024880 0.000000604 19 1 0.000000654 0.000002440 -0.000005707 20 1 0.000000654 -0.000002440 -0.000005707 21 1 0.000000721 0.000024879 0.000000604 22 1 0.000012817 0.000001290 -0.000010113 23 1 0.000012818 -0.000001290 -0.000010113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243659 RMS 0.000061671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169572 RMS 0.000026864 Search for a local minimum. Step number 3 out of a maximum of 138 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 1 2 3 DE= -4.68D-05 DEPred=-4.97D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 5.64D-02 DXNew= 8.4853D-01 1.6926D-01 Trust test= 9.41D-01 RLast= 5.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00339 0.00349 0.00372 0.01058 0.01359 Eigenvalues --- 0.01993 0.02274 0.02419 0.02734 0.03418 Eigenvalues --- 0.03529 0.04010 0.04071 0.04327 0.04480 Eigenvalues --- 0.04503 0.04834 0.05713 0.06202 0.06667 Eigenvalues --- 0.06973 0.06987 0.08000 0.08081 0.08270 Eigenvalues --- 0.08830 0.08880 0.09614 0.10036 0.10157 Eigenvalues --- 0.10350 0.10873 0.11018 0.11297 0.12328 Eigenvalues --- 0.16935 0.17595 0.19515 0.19643 0.22010 Eigenvalues --- 0.22612 0.24153 0.24770 0.25197 0.25423 Eigenvalues --- 0.26583 0.28294 0.28758 0.29721 0.31290 Eigenvalues --- 0.31430 0.31452 0.31623 0.31673 0.31829 Eigenvalues --- 0.32323 0.32352 0.32695 0.34233 0.37501 Eigenvalues --- 0.37704 0.37885 0.52375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.53223717D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96585 0.03415 Iteration 1 RMS(Cart)= 0.00020909 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08335 0.00000 -0.00003 0.00013 0.00010 2.08345 R2 2.07263 -0.00002 0.00000 0.00001 0.00001 2.07264 R3 2.66998 -0.00017 -0.00010 -0.00058 -0.00068 2.66930 R4 2.66998 -0.00017 -0.00010 -0.00058 -0.00068 2.66930 R5 2.93812 0.00000 -0.00007 0.00015 0.00008 2.93820 R6 2.06805 -0.00002 -0.00002 -0.00009 -0.00010 2.06795 R7 2.69811 0.00008 0.00006 0.00040 0.00047 2.69858 R8 2.93141 0.00005 0.00000 0.00004 0.00004 2.93145 R9 2.06805 -0.00002 -0.00002 -0.00009 -0.00010 2.06795 R10 2.69811 0.00008 0.00006 0.00040 0.00047 2.69858 R11 2.93141 0.00005 0.00000 0.00004 0.00004 2.93145 R12 2.53133 0.00003 -0.00003 0.00009 0.00006 2.53139 R13 2.86192 0.00002 0.00001 0.00007 0.00008 2.86200 R14 2.05392 0.00000 -0.00003 0.00004 0.00001 2.05393 R15 2.86192 0.00002 0.00001 0.00007 0.00008 2.86200 R16 2.05392 0.00000 -0.00003 0.00004 0.00001 2.05393 R17 2.93683 0.00001 -0.00002 0.00006 0.00004 2.93687 R18 2.06754 -0.00002 -0.00002 -0.00006 -0.00008 2.06746 R19 2.93744 0.00001 -0.00002 0.00010 0.00008 2.93753 R20 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R21 2.06897 -0.00001 -0.00001 -0.00004 -0.00005 2.06892 R22 2.93683 0.00001 -0.00002 0.00006 0.00004 2.93687 R23 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R24 2.06897 -0.00001 -0.00001 -0.00004 -0.00005 2.06892 R25 2.06754 -0.00002 -0.00002 -0.00006 -0.00008 2.06746 A1 1.90989 -0.00001 0.00019 -0.00058 -0.00039 1.90950 A2 1.92847 -0.00003 -0.00002 -0.00006 -0.00007 1.92840 A3 1.92847 -0.00003 -0.00002 -0.00006 -0.00007 1.92840 A4 1.90326 0.00000 -0.00007 0.00025 0.00017 1.90343 A5 1.90326 0.00000 -0.00007 0.00025 0.00017 1.90343 A6 1.89008 0.00006 -0.00001 0.00022 0.00021 1.89029 A7 1.95284 0.00001 0.00029 -0.00011 0.00019 1.95303 A8 1.83133 -0.00004 -0.00003 -0.00018 -0.00021 1.83112 A9 1.91143 0.00000 0.00002 -0.00003 -0.00001 1.91142 A10 1.86996 -0.00003 -0.00027 -0.00036 -0.00064 1.86933 A11 1.90980 0.00002 0.00016 0.00034 0.00051 1.91031 A12 1.98812 0.00004 -0.00019 0.00031 0.00013 1.98825 A13 1.95284 0.00001 0.00029 -0.00011 0.00019 1.95303 A14 1.83133 -0.00004 -0.00003 -0.00018 -0.00021 1.83112 A15 1.91143 0.00000 0.00002 -0.00003 -0.00001 1.91142 A16 1.86996 -0.00003 -0.00027 -0.00036 -0.00064 1.86933 A17 1.90980 0.00002 0.00016 0.00034 0.00051 1.91031 A18 1.98812 0.00004 -0.00019 0.00031 0.00013 1.98825 A19 1.90399 0.00001 0.00009 -0.00007 0.00002 1.90402 A20 1.90399 0.00001 0.00009 -0.00007 0.00002 1.90402 A21 1.99684 -0.00001 0.00002 -0.00003 -0.00001 1.99682 A22 2.16229 0.00000 0.00009 -0.00016 -0.00006 2.16223 A23 2.12396 0.00001 -0.00011 0.00018 0.00007 2.12403 A24 1.99684 -0.00001 0.00002 -0.00003 -0.00001 1.99682 A25 2.16229 0.00000 0.00009 -0.00016 -0.00006 2.16223 A26 2.12396 0.00001 -0.00011 0.00018 0.00007 2.12403 A27 1.85616 -0.00001 0.00001 -0.00006 -0.00005 1.85611 A28 1.89983 0.00002 -0.00004 0.00015 0.00012 1.89995 A29 1.91860 0.00000 0.00005 -0.00003 0.00002 1.91861 A30 1.88609 0.00000 -0.00003 0.00001 -0.00003 1.88607 A31 1.96773 0.00000 -0.00004 0.00002 -0.00002 1.96771 A32 1.93276 -0.00001 0.00005 -0.00007 -0.00003 1.93273 A33 1.91090 0.00000 0.00002 -0.00003 -0.00001 1.91089 A34 1.90216 0.00000 0.00003 -0.00012 -0.00009 1.90207 A35 1.90253 0.00000 0.00004 -0.00007 -0.00003 1.90250 A36 1.93626 0.00001 -0.00003 0.00006 0.00003 1.93630 A37 1.94453 0.00000 -0.00002 0.00005 0.00003 1.94456 A38 1.86641 0.00000 -0.00004 0.00011 0.00006 1.86647 A39 1.91090 0.00000 0.00002 -0.00003 -0.00001 1.91089 A40 1.93626 0.00001 -0.00003 0.00006 0.00003 1.93630 A41 1.94453 0.00000 -0.00002 0.00005 0.00003 1.94456 A42 1.90216 0.00000 0.00003 -0.00012 -0.00009 1.90207 A43 1.90253 0.00000 0.00004 -0.00007 -0.00003 1.90250 A44 1.86641 0.00000 -0.00004 0.00011 0.00006 1.86647 A45 1.85616 -0.00001 0.00001 -0.00006 -0.00005 1.85611 A46 1.89983 0.00002 -0.00004 0.00015 0.00012 1.89995 A47 1.91860 0.00000 0.00005 -0.00003 0.00002 1.91861 A48 1.88609 0.00000 -0.00003 0.00001 -0.00003 1.88607 A49 1.96773 0.00000 -0.00004 0.00002 -0.00002 1.96771 A50 1.93276 -0.00001 0.00005 -0.00007 -0.00003 1.93273 D1 1.77915 0.00000 0.00025 -0.00071 -0.00046 1.77869 D2 -2.40418 -0.00003 0.00042 -0.00131 -0.00088 -2.40506 D3 -0.33523 0.00001 0.00029 -0.00075 -0.00046 -0.33569 D4 -1.77915 0.00000 -0.00025 0.00071 0.00046 -1.77869 D5 2.40418 0.00003 -0.00042 0.00131 0.00088 2.40506 D6 0.33523 -0.00001 -0.00029 0.00075 0.00046 0.33569 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02175 -0.00005 -0.00020 -0.00058 -0.00078 2.02097 D9 -2.12075 -0.00003 -0.00042 -0.00034 -0.00076 -2.12151 D10 -2.02175 0.00005 0.00020 0.00058 0.00078 -2.02097 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14068 0.00002 -0.00022 0.00025 0.00002 2.14070 D13 2.12075 0.00003 0.00042 0.00034 0.00076 2.12151 D14 -2.14068 -0.00002 0.00022 -0.00025 -0.00002 -2.14070 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.20077 0.00001 0.00017 -0.00039 -0.00023 -0.20099 D17 -2.27907 0.00003 -0.00002 -0.00001 -0.00003 -2.27910 D18 1.88949 0.00001 0.00008 -0.00038 -0.00030 1.88918 D19 -0.97529 -0.00001 0.00004 -0.00009 -0.00005 -0.97535 D20 1.05295 -0.00001 -0.00001 -0.00004 -0.00005 1.05289 D21 -3.11048 -0.00001 0.00005 -0.00006 0.00000 -3.11049 D22 1.17118 0.00001 0.00053 -0.00002 0.00051 1.17169 D23 -3.08376 0.00001 0.00048 0.00003 0.00050 -3.08326 D24 -0.96401 0.00001 0.00054 0.00001 0.00056 -0.96346 D25 -3.01970 0.00001 0.00017 -0.00003 0.00014 -3.01956 D26 -0.99146 0.00002 0.00012 0.00002 0.00014 -0.99133 D27 1.12829 0.00002 0.00019 0.00000 0.00019 1.12848 D28 0.20077 -0.00001 -0.00017 0.00039 0.00023 0.20099 D29 2.27907 -0.00003 0.00002 0.00001 0.00003 2.27910 D30 -1.88949 -0.00001 -0.00008 0.00038 0.00030 -1.88918 D31 0.97529 0.00001 -0.00004 0.00009 0.00005 0.97535 D32 -1.05295 0.00001 0.00001 0.00004 0.00005 -1.05289 D33 3.11048 0.00001 -0.00005 0.00006 0.00000 3.11049 D34 -1.17118 -0.00001 -0.00053 0.00002 -0.00051 -1.17169 D35 3.08376 -0.00001 -0.00048 -0.00003 -0.00050 3.08326 D36 0.96401 -0.00001 -0.00054 -0.00001 -0.00056 0.96346 D37 3.01970 -0.00001 -0.00017 0.00003 -0.00014 3.01956 D38 0.99146 -0.00002 -0.00012 -0.00002 -0.00014 0.99133 D39 -1.12829 -0.00002 -0.00019 0.00000 -0.00019 -1.12848 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.12646 -0.00001 0.00006 -0.00024 -0.00018 3.12628 D42 -3.12646 0.00001 -0.00006 0.00024 0.00018 -3.12628 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.02922 0.00001 -0.00005 0.00010 0.00006 1.02928 D45 -1.00823 -0.00001 0.00001 -0.00005 -0.00004 -1.00827 D46 3.13301 0.00001 0.00000 0.00003 0.00003 3.13304 D47 -2.12713 0.00001 0.00001 -0.00014 -0.00012 -2.12726 D48 2.11860 -0.00001 0.00007 -0.00029 -0.00022 2.11839 D49 -0.02334 0.00000 0.00006 -0.00021 -0.00015 -0.02349 D50 -1.02922 -0.00001 0.00005 -0.00010 -0.00006 -1.02928 D51 1.00823 0.00001 -0.00001 0.00005 0.00004 1.00827 D52 -3.13301 -0.00001 0.00000 -0.00003 -0.00003 -3.13304 D53 2.12713 -0.00001 -0.00001 0.00014 0.00012 2.12726 D54 -2.11860 0.00001 -0.00007 0.00029 0.00022 -2.11839 D55 0.02334 0.00000 -0.00006 0.00021 0.00015 0.02349 D56 1.05262 -0.00001 -0.00002 -0.00004 -0.00005 1.05256 D57 -3.10981 0.00000 -0.00002 -0.00005 -0.00007 -3.10989 D58 -1.07855 -0.00001 -0.00003 -0.00004 -0.00007 -1.07862 D59 -0.95632 -0.00001 0.00001 -0.00005 -0.00004 -0.95636 D60 1.16443 0.00000 0.00001 -0.00007 -0.00006 1.16438 D61 -3.08749 0.00000 0.00000 -0.00005 -0.00005 -3.08754 D62 -3.11948 -0.00001 0.00005 -0.00003 0.00003 -3.11945 D63 -0.99872 0.00000 0.00005 -0.00004 0.00001 -0.99871 D64 1.03254 0.00000 0.00004 -0.00003 0.00001 1.03255 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10007 0.00000 0.00004 -0.00013 -0.00009 2.09998 D67 -2.10582 0.00001 -0.00005 0.00008 0.00003 -2.10579 D68 -2.10007 0.00000 -0.00004 0.00013 0.00009 -2.09998 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.07730 0.00000 -0.00009 0.00021 0.00012 2.07742 D71 2.10582 -0.00001 0.00005 -0.00008 -0.00003 2.10579 D72 -2.07730 0.00000 0.00009 -0.00021 -0.00012 -2.07742 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.05262 0.00001 0.00002 0.00004 0.00005 -1.05256 D75 0.95632 0.00001 -0.00001 0.00005 0.00004 0.95636 D76 3.11948 0.00001 -0.00005 0.00003 -0.00003 3.11945 D77 3.10981 0.00000 0.00002 0.00005 0.00007 3.10989 D78 -1.16443 0.00000 -0.00001 0.00007 0.00006 -1.16438 D79 0.99872 0.00000 -0.00005 0.00004 -0.00001 0.99871 D80 1.07855 0.00001 0.00003 0.00004 0.00007 1.07862 D81 3.08749 0.00000 0.00000 0.00005 0.00005 3.08754 D82 -1.03254 0.00000 -0.00004 0.00003 -0.00001 -1.03255 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-3.328511D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1025 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4129 -DE/DX = -0.0002 ! ! R4 R(1,9) 1.4129 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5548 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4278 -DE/DX = 0.0001 ! ! R8 R(2,15) 1.5512 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4278 -DE/DX = 0.0001 ! ! R11 R(3,12) 1.5512 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3395 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5145 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0869 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5145 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0869 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5541 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5544 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0945 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0949 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5541 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0945 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0949 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.4287 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.4933 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.4933 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.0485 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.0485 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.2936 -DE/DX = 0.0001 ! ! A7 A(3,2,5) 111.8896 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9272 -DE/DX = 0.0 ! ! A9 A(3,2,15) 109.517 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.141 -DE/DX = 0.0 ! ! A11 A(5,2,15) 109.4234 -DE/DX = 0.0 ! ! A12 A(9,2,15) 113.9109 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.8896 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9272 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.517 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.141 -DE/DX = 0.0 ! ! A17 A(6,3,12) 109.4234 -DE/DX = 0.0 ! ! A18 A(8,3,12) 113.9109 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.0909 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.0909 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.4103 -DE/DX = 0.0 ! ! A22 A(11,10,16) 123.8901 -DE/DX = 0.0 ! ! A23 A(15,10,16) 121.6938 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.4103 -DE/DX = 0.0 ! ! A25 A(10,11,17) 123.8901 -DE/DX = 0.0 ! ! A26 A(12,11,17) 121.6938 -DE/DX = 0.0 ! ! A27 A(3,12,11) 106.3501 -DE/DX = 0.0 ! ! A28 A(3,12,13) 108.8524 -DE/DX = 0.0 ! ! A29 A(3,12,18) 109.9274 -DE/DX = 0.0 ! ! A30 A(11,12,13) 108.0651 -DE/DX = 0.0 ! ! A31 A(11,12,18) 112.7428 -DE/DX = 0.0 ! ! A32 A(13,12,18) 110.7387 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.4866 -DE/DX = 0.0 ! ! A34 A(12,13,19) 108.9857 -DE/DX = 0.0 ! ! A35 A(12,13,23) 109.0069 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9397 -DE/DX = 0.0 ! ! A37 A(14,13,23) 111.4135 -DE/DX = 0.0 ! ! A38 A(19,13,23) 106.9373 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.4866 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9397 -DE/DX = 0.0 ! ! A41 A(13,14,22) 111.4135 -DE/DX = 0.0 ! ! A42 A(15,14,20) 108.9857 -DE/DX = 0.0 ! ! A43 A(15,14,22) 109.0069 -DE/DX = 0.0 ! ! A44 A(20,14,22) 106.9373 -DE/DX = 0.0 ! ! A45 A(2,15,10) 106.3501 -DE/DX = 0.0 ! ! A46 A(2,15,14) 108.8524 -DE/DX = 0.0 ! ! A47 A(2,15,21) 109.9274 -DE/DX = 0.0 ! ! A48 A(10,15,14) 108.0651 -DE/DX = 0.0 ! ! A49 A(10,15,21) 112.7428 -DE/DX = 0.0 ! ! A50 A(14,15,21) 110.7387 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 101.9376 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.7492 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -19.2074 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -101.9376 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.7492 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 19.2074 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 115.838 -DE/DX = -0.0001 ! ! D9 D(5,2,3,12) -121.5099 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -115.838 -DE/DX = 0.0001 ! ! D11 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 122.6521 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 121.5099 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -122.6521 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -11.5032 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -130.581 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 108.2597 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) -55.8802 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) 60.3294 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) -178.2176 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) 67.1037 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) -176.6867 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -55.2337 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -173.0162 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -56.8066 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 64.6464 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 11.5032 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 130.581 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -108.2597 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) 55.8802 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) -60.3294 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) 178.2176 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) -67.1037 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) 176.6867 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 55.2337 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 173.0162 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 56.8066 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -64.6464 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 179.1332 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -179.1332 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D44 D(11,10,15,2) 58.97 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) -57.7674 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) 179.5083 -DE/DX = 0.0 ! ! D47 D(16,10,15,2) -121.8757 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) 121.387 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -1.3373 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) -58.97 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) 57.7674 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) -179.5083 -DE/DX = 0.0 ! ! D53 D(17,11,12,3) 121.8757 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) -121.387 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 1.3373 -DE/DX = 0.0 ! ! D56 D(3,12,13,14) 60.3105 -DE/DX = 0.0 ! ! D57 D(3,12,13,19) -178.1791 -DE/DX = 0.0 ! ! D58 D(3,12,13,23) -61.7965 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) -54.7933 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 66.7171 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -176.9003 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -178.7328 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -57.2225 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 59.1601 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.3252 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.6544 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -120.3252 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 119.0204 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.6544 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -119.0204 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0 -DE/DX = 0.0 ! ! D74 D(13,14,15,2) -60.3105 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) 54.7933 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 178.7328 -DE/DX = 0.0 ! ! D77 D(20,14,15,2) 178.1791 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -66.7171 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 57.2225 -DE/DX = 0.0 ! ! D80 D(22,14,15,2) 61.7965 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 176.9003 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -59.1601 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193572 -0.498783 -0.029381 2 6 0 0.669248 -1.276177 -1.160733 3 6 0 0.669248 0.278610 -1.160733 4 1 0 -1.072295 -0.498783 1.066390 5 1 0 0.697312 -1.684178 -2.175812 6 1 0 0.697312 0.686611 -2.175812 7 1 0 -2.261760 -0.498783 -0.278213 8 8 0 -0.588572 0.646394 -0.594012 9 8 0 -0.588572 -1.643961 -0.594012 10 6 0 3.115859 -1.168546 -1.002219 11 6 0 3.115859 0.170979 -1.002219 12 6 0 1.894171 0.796859 -0.362411 13 6 0 1.796740 0.278431 1.099430 14 6 0 1.796740 -1.275998 1.099430 15 6 0 1.894171 -1.794425 -0.362411 16 1 0 3.921361 -1.774596 -1.408659 17 1 0 3.921361 0.777029 -1.408659 18 1 0 1.918344 1.890457 -0.384845 19 1 0 2.642846 0.669604 1.673113 20 1 0 2.642846 -1.667171 1.673113 21 1 0 1.918344 -2.888023 -0.384844 22 1 0 0.887281 -1.675725 1.559653 23 1 0 0.887281 0.678158 1.559653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313957 0.000000 3 C 2.313957 1.554787 0.000000 4 H 1.102461 2.932130 2.932130 0.000000 5 H 3.096412 1.094366 2.209912 3.879245 0.000000 6 H 3.096412 2.209912 1.094366 3.879245 2.370789 7 H 1.096788 3.158162 3.158162 1.795211 3.709737 8 O 1.412892 2.366340 1.427778 2.074211 3.096313 9 O 1.412892 1.427778 2.366340 2.074211 2.038923 10 C 4.468354 2.454102 2.846979 4.718935 2.737255 11 C 4.468354 2.846979 2.454102 4.718935 3.266235 12 C 3.365078 2.536776 1.551237 3.538372 3.297944 13 C 3.289413 2.965869 2.525782 2.972627 3.973384 14 C 3.289413 2.525782 2.965869 2.972627 3.478873 15 C 3.365078 1.551237 2.536776 3.538372 2.175557 16 H 5.449095 3.299413 3.854006 5.717531 3.315296 17 H 5.449095 3.854006 3.299413 5.717531 4.128020 18 H 3.939396 3.491391 2.181809 4.093711 4.180490 19 H 4.356801 3.963816 3.475436 3.941512 4.913208 20 H 4.356801 3.475436 3.963816 3.941512 4.312727 21 H 3.939396 2.181809 3.491391 4.093710 2.479461 22 H 2.870569 2.758202 3.356705 2.338469 3.740302 23 H 2.870569 3.356705 2.758202 2.338469 4.423847 6 7 8 9 10 6 H 0.000000 7 H 3.709737 0.000000 8 O 2.038923 2.052003 0.000000 9 O 3.096313 2.052003 2.290355 0.000000 10 C 3.266235 5.467316 4.145292 3.757055 0.000000 11 C 2.737255 5.467316 3.757055 4.145292 1.339525 12 C 2.175557 4.354025 2.498058 3.489306 2.400977 13 C 3.478873 4.355844 2.948365 3.500436 2.872411 14 C 3.973384 4.355844 3.500436 2.948365 2.483656 15 C 3.297944 4.354025 3.489306 2.498058 1.514464 16 H 4.128020 6.413781 5.183082 4.584781 1.086887 17 H 3.315296 6.413781 4.584781 5.183082 2.144595 18 H 2.479461 4.815922 2.806434 4.338259 3.342557 19 H 4.312727 5.406289 3.947463 4.575424 3.280234 20 H 4.913208 5.406289 4.575424 3.947463 2.762204 21 H 4.180490 4.815922 4.338259 2.806434 2.184444 22 H 4.423847 3.831370 3.494088 2.611020 3.433217 23 H 3.740302 3.831370 2.611020 3.494088 3.865238 11 12 13 14 15 11 C 0.000000 12 C 1.514464 0.000000 13 C 2.483656 1.554103 0.000000 14 C 2.872411 2.538347 1.554429 0.000000 15 C 2.400977 2.591284 2.538347 1.554104 0.000000 16 H 2.144595 3.437515 3.875493 3.324624 2.281343 17 H 1.086887 2.281343 3.324624 3.875493 3.437515 18 H 2.184444 1.094095 2.194649 3.499184 3.685030 19 H 2.762204 2.172571 1.094544 2.197812 3.282577 20 H 3.280234 3.282577 2.197812 1.094544 2.172571 21 H 3.342557 3.685030 3.499184 2.194649 1.094095 22 H 3.865238 3.289655 2.204007 1.094853 2.173073 23 H 3.433217 2.173073 1.094853 2.204007 3.289655 16 17 18 19 20 16 H 0.000000 17 H 2.551625 0.000000 18 H 4.300335 2.509979 0.000000 19 H 4.135944 3.338182 2.500115 0.000000 20 H 3.338182 4.135944 4.173345 2.336775 0.000000 21 H 2.509979 4.300335 4.778480 4.173345 2.500115 22 H 4.245739 4.902298 4.190682 2.931800 1.759249 23 H 4.902298 4.245739 2.512734 1.759249 2.931800 21 22 23 21 H 0.000000 22 H 2.512734 0.000000 23 H 4.190682 2.353883 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.289922 0.000000 0.308710 2 6 0 0.428591 0.777394 -0.825090 3 6 0 0.428591 -0.777394 -0.825090 4 1 0 2.167205 0.000000 1.404321 5 1 0 0.401862 1.185395 -1.840204 6 1 0 0.401862 -1.185395 -1.840204 7 1 0 3.358436 0.000000 0.061283 8 8 0 1.685666 -1.145177 -0.256716 9 8 0 1.685666 1.145177 -0.256716 10 6 0 -2.018226 0.669762 -0.669792 11 6 0 -2.018226 -0.669762 -0.669792 12 6 0 -0.797380 -1.295642 -0.028379 13 6 0 -0.701871 -0.777214 1.433589 14 6 0 -0.701871 0.777214 1.433589 15 6 0 -0.797380 1.295642 -0.028379 16 1 0 -2.823193 1.275813 -1.077291 17 1 0 -2.823193 -1.275813 -1.077291 18 1 0 -0.821523 -2.389240 -0.050844 19 1 0 -1.548731 -1.168388 2.006159 20 1 0 -1.548731 1.168388 2.006159 21 1 0 -0.821523 2.389240 -0.050844 22 1 0 0.206982 1.176942 1.895008 23 1 0 0.206982 -1.176942 1.895008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111683 1.1810644 1.0822781 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 Alpha occ. eigenvalues -- -10.19211 -10.19209 -10.18528 -10.18443 -10.18257 Alpha occ. eigenvalues -- -10.18238 -1.08210 -0.99187 -0.86266 -0.75233 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64165 -0.61843 -0.59222 Alpha occ. eigenvalues -- -0.58778 -0.52792 -0.50960 -0.49767 -0.48524 Alpha occ. eigenvalues -- -0.44840 -0.43792 -0.43330 -0.40529 -0.40502 Alpha occ. eigenvalues -- -0.39498 -0.38604 -0.37601 -0.35190 -0.33602 Alpha occ. eigenvalues -- -0.32366 -0.30710 -0.29991 -0.26214 -0.26132 Alpha occ. eigenvalues -- -0.23776 Alpha virt. eigenvalues -- 0.01203 0.08131 0.10156 0.10908 0.13076 Alpha virt. eigenvalues -- 0.13596 0.14070 0.14497 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17326 0.17615 0.20195 0.20532 0.21061 Alpha virt. eigenvalues -- 0.22032 0.22371 0.22762 0.23995 0.24671 Alpha virt. eigenvalues -- 0.25526 0.28060 0.31711 0.34533 0.39853 Alpha virt. eigenvalues -- 0.42239 0.48771 0.50024 0.51628 0.53852 Alpha virt. eigenvalues -- 0.55192 0.55507 0.56424 0.59583 0.59594 Alpha virt. eigenvalues -- 0.61135 0.62248 0.63529 0.64069 0.66717 Alpha virt. eigenvalues -- 0.67519 0.67874 0.71089 0.71145 0.76820 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81104 0.82511 0.83162 Alpha virt. eigenvalues -- 0.84536 0.84833 0.85255 0.86464 0.86754 Alpha virt. eigenvalues -- 0.88029 0.89910 0.91605 0.92077 0.93391 Alpha virt. eigenvalues -- 0.94085 0.94859 0.96370 1.02693 1.03184 Alpha virt. eigenvalues -- 1.08791 1.10646 1.11227 1.16021 1.17472 Alpha virt. eigenvalues -- 1.19813 1.21363 1.25613 1.30464 1.33026 Alpha virt. eigenvalues -- 1.37317 1.39221 1.48506 1.48911 1.53247 Alpha virt. eigenvalues -- 1.58343 1.60917 1.62644 1.63876 1.67129 Alpha virt. eigenvalues -- 1.69921 1.71233 1.74337 1.76611 1.77159 Alpha virt. eigenvalues -- 1.78107 1.83570 1.83735 1.87134 1.90599 Alpha virt. eigenvalues -- 1.92560 1.93271 1.99695 2.01072 2.01489 Alpha virt. eigenvalues -- 2.02191 2.05157 2.05678 2.07281 2.09654 Alpha virt. eigenvalues -- 2.12502 2.12987 2.18753 2.21056 2.21607 Alpha virt. eigenvalues -- 2.24431 2.26281 2.31052 2.36652 2.37333 Alpha virt. eigenvalues -- 2.39139 2.41218 2.44113 2.46297 2.46832 Alpha virt. eigenvalues -- 2.48841 2.54483 2.57271 2.62353 2.67004 Alpha virt. eigenvalues -- 2.67646 2.69544 2.70683 2.72707 2.77732 Alpha virt. eigenvalues -- 2.82088 2.82570 2.86904 2.89880 2.92687 Alpha virt. eigenvalues -- 2.99080 3.15563 4.01832 4.17460 4.21425 Alpha virt. eigenvalues -- 4.26814 4.27423 4.41464 4.42814 4.56025 Alpha virt. eigenvalues -- 4.56470 4.71288 5.03159 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 1 1 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 2 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 3 2PX 0.00000 -0.00018 -0.00080 0.00003 0.00000 4 2PY 0.00043 0.00000 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00054 -0.00008 0.00000 6 3S 0.00000 -0.00298 -0.01390 0.00267 0.00000 7 3PX 0.00000 0.00054 0.00081 -0.00169 0.00000 8 3PY -0.00121 0.00000 0.00000 0.00000 0.00002 9 3PZ 0.00000 0.00068 -0.00019 -0.00042 0.00000 10 4XX 0.00000 0.00009 -0.00873 0.00008 0.00000 11 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 12 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S 0.00001 0.00000 -0.00016 0.70222 -0.70258 17 2S 0.00011 0.00018 -0.00039 0.03511 -0.03656 18 2PX 0.00025 0.00020 0.00001 0.00041 -0.00030 19 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00005 20 2PZ 0.00011 0.00008 -0.00001 0.00042 -0.00051 21 3S -0.00169 -0.00125 0.00126 -0.01053 0.02624 22 3PX -0.00128 -0.00067 0.00074 0.00038 -0.00034 23 3PY -0.00024 -0.00038 -0.00050 -0.00064 -0.00513 24 3PZ -0.00052 -0.00015 0.00091 -0.00151 0.00480 25 4XX 0.00018 0.00012 0.00011 -0.00614 0.00587 26 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 27 4ZZ 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0.00000 0.00000 0.00068 174 16 H 1S 0.00000 0.00001 0.00000 0.21538 175 2S 0.00000 -0.00005 0.00000 0.11174 0.15415 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00081 177 2S 0.00000 0.00000 0.00000 -0.00081 -0.00496 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00013 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00000 0.00004 0.00000 0.00000 0.00002 183 2S 0.00000 0.00022 -0.00002 0.00003 0.00045 184 21 H 1S 0.00001 0.00000 0.00001 -0.00001 -0.00087 185 2S 0.00000 0.00000 0.00000 -0.00074 -0.00427 186 22 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 187 2S 0.00000 0.00027 -0.00002 0.00000 -0.00018 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00001 0.00000 0.00002 176 177 178 179 180 176 17 H 1S 0.21538 177 2S 0.11174 0.15415 178 18 H 1S -0.00001 -0.00087 0.21819 179 2S -0.00074 -0.00427 0.11517 0.16163 180 19 H 1S 0.00000 0.00002 -0.00001 -0.00037 0.21534 181 2S 0.00003 0.00045 -0.00044 -0.00157 0.11192 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 183 2S 0.00000 0.00000 0.00000 -0.00014 -0.00165 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00000 -0.00013 0.00035 188 23 H 1S 0.00000 0.00000 -0.00001 -0.00028 -0.00050 189 2S 0.00000 -0.00018 -0.00033 -0.00059 -0.00745 181 182 183 184 185 181 2S 0.15203 182 20 H 1S -0.00165 0.21534 183 2S -0.00732 0.11192 0.15203 184 21 H 1S 0.00000 -0.00001 -0.00044 0.21819 185 2S -0.00014 -0.00037 -0.00157 0.11517 0.16163 186 22 H 1S 0.00036 -0.00050 -0.00736 -0.00001 -0.00028 187 2S 0.00346 -0.00745 -0.02042 -0.00033 -0.00059 188 23 H 1S -0.00736 0.00000 0.00036 0.00000 0.00000 189 2S -0.02042 0.00035 0.00346 0.00000 -0.00013 186 187 188 189 186 22 H 1S 0.21467 187 2S 0.10883 0.15510 188 23 H 1S -0.00003 -0.00143 0.21467 189 2S -0.00143 -0.00711 0.10883 0.15510 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70812 3 2PX 0.72355 4 2PY 0.54055 5 2PZ 0.72443 6 3S 0.44563 7 3PX 0.23851 8 3PY 0.10399 9 3PZ 0.23899 10 4XX 0.01352 11 4YY 0.00481 12 4ZZ 0.01367 13 4XY 0.01892 14 4XZ 0.00673 15 4YZ 0.02046 16 2 C 1S 1.99263 17 2S 0.69812 18 2PX 0.60448 19 2PY 0.70700 20 2PZ 0.71237 21 3S 0.48222 22 3PX 0.13464 23 3PY 0.23685 24 3PZ 0.25908 25 4XX 0.00561 26 4YY -0.00071 27 4ZZ 0.00763 28 4XY 0.01051 29 4XZ 0.01487 30 4YZ 0.00796 31 3 C 1S 1.99263 32 2S 0.69812 33 2PX 0.60448 34 2PY 0.70700 35 2PZ 0.71237 36 3S 0.48222 37 3PX 0.13464 38 3PY 0.23685 39 3PZ 0.25908 40 4XX 0.00561 41 4YY -0.00071 42 4ZZ 0.00763 43 4XY 0.01051 44 4XZ 0.01487 45 4YZ 0.00796 46 4 H 1S 0.54355 47 2S 0.33668 48 5 H 1S 0.53954 49 2S 0.31928 50 6 H 1S 0.53954 51 2S 0.31928 52 7 H 1S 0.54161 53 2S 0.31445 54 8 O 1S 1.99233 55 2S 0.89298 56 2PX 0.89259 57 2PY 0.95947 58 2PZ 1.06550 59 3S 1.02010 60 3PX 0.48936 61 3PY 0.56362 62 3PZ 0.62271 63 4XX 0.00514 64 4YY -0.00267 65 4ZZ -0.00986 66 4XY 0.00757 67 4XZ 0.00338 68 4YZ 0.00547 69 9 O 1S 1.99233 70 2S 0.89298 71 2PX 0.89259 72 2PY 0.95947 73 2PZ 1.06550 74 3S 1.02010 75 3PX 0.48936 76 3PY 0.56362 77 3PZ 0.62271 78 4XX 0.00514 79 4YY -0.00267 80 4ZZ -0.00986 81 4XY 0.00757 82 4XZ 0.00338 83 4YZ 0.00547 84 10 C 1S 1.99207 85 2S 0.70481 86 2PX 0.68835 87 2PY 0.76739 88 2PZ 0.60149 89 3S 0.52873 90 3PX 0.24981 91 3PY 0.19742 92 3PZ 0.37917 93 4XX 0.00054 94 4YY 0.00282 95 4ZZ -0.01855 96 4XY 0.01249 97 4XZ 0.00419 98 4YZ 0.00742 99 11 C 1S 1.99207 100 2S 0.70481 101 2PX 0.68835 102 2PY 0.76739 103 2PZ 0.60149 104 3S 0.52873 105 3PX 0.24981 106 3PY 0.19742 107 3PZ 0.37917 108 4XX 0.00054 109 4YY 0.00282 110 4ZZ -0.01855 111 4XY 0.01249 112 4XZ 0.00419 113 4YZ 0.00742 114 12 C 1S 1.99295 115 2S 0.68124 116 2PX 0.68967 117 2PY 0.72279 118 2PZ 0.68571 119 3S 0.59376 120 3PX 0.22732 121 3PY 0.29307 122 3PZ 0.23821 123 4XX -0.00487 124 4YY 0.01098 125 4ZZ -0.00443 126 4XY 0.00600 127 4XZ 0.01053 128 4YZ 0.00589 129 13 C 1S 1.99223 130 2S 0.68035 131 2PX 0.72679 132 2PY 0.68425 133 2PZ 0.68605 134 3S 0.59554 135 3PX 0.33937 136 3PY 0.27158 137 3PZ 0.27921 138 4XX 0.00594 139 4YY -0.00231 140 4ZZ -0.00198 141 4XY 0.00707 142 4XZ 0.00964 143 4YZ 0.00715 144 14 C 1S 1.99223 145 2S 0.68035 146 2PX 0.72679 147 2PY 0.68425 148 2PZ 0.68605 149 3S 0.59554 150 3PX 0.33937 151 3PY 0.27158 152 3PZ 0.27921 153 4XX 0.00594 154 4YY -0.00231 155 4ZZ -0.00198 156 4XY 0.00707 157 4XZ 0.00964 158 4YZ 0.00715 159 15 C 1S 1.99295 160 2S 0.68124 161 2PX 0.68967 162 2PY 0.72279 163 2PZ 0.68571 164 3S 0.59376 165 3PX 0.22732 166 3PY 0.29307 167 3PZ 0.23821 168 4XX -0.00487 169 4YY 0.01098 170 4ZZ -0.00443 171 4XY 0.00600 172 4XZ 0.01053 173 4YZ 0.00589 174 16 H 1S 0.53036 175 2S 0.33893 176 17 H 1S 0.53036 177 2S 0.33893 178 18 H 1S 0.53498 179 2S 0.33526 180 19 H 1S 0.53166 181 2S 0.32674 182 20 H 1S 0.53166 183 2S 0.32674 184 21 H 1S 0.53498 185 2S 0.33526 186 22 H 1S 0.53029 187 2S 0.31908 188 23 H 1S 0.53029 189 2S 0.31908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.642485 -0.057815 -0.057815 0.352739 0.005700 0.005700 2 C -0.057815 4.895975 0.330842 0.002000 0.375349 -0.036487 3 C -0.057815 0.330842 4.895975 0.002000 -0.036487 0.375349 4 H 0.352739 0.002000 0.002000 0.701312 -0.000609 -0.000609 5 H 0.005700 0.375349 -0.036487 -0.000609 0.615078 -0.006021 6 H 0.005700 -0.036487 0.375349 -0.000609 -0.006021 0.615078 7 H 0.373251 0.002840 0.002840 -0.073289 0.000245 0.000245 8 O 0.264095 -0.032029 0.227065 -0.053380 0.002698 -0.042449 9 O 0.264095 0.227065 -0.032029 -0.053380 -0.042449 0.002698 10 C -0.000127 -0.033698 -0.017414 -0.000110 0.002433 0.001586 11 C -0.000127 -0.017414 -0.033698 -0.000110 0.001586 0.002433 12 C 0.001064 -0.048226 0.347101 0.002683 0.003268 -0.063451 13 C 0.000598 -0.024573 -0.025779 -0.001133 0.000110 0.006122 14 C 0.000598 -0.025779 -0.024573 -0.001133 0.006122 0.000110 15 C 0.001064 0.347101 -0.048226 0.002683 -0.063451 0.003268 16 H 0.000001 0.002219 0.000008 0.000000 0.000335 0.000010 17 H 0.000001 0.000008 0.002219 0.000000 0.000010 0.000335 18 H -0.000361 0.005517 -0.036976 0.000073 -0.000168 -0.004992 19 H 0.000016 0.000200 0.004508 0.000022 0.000008 -0.000159 20 H 0.000016 0.004508 0.000200 0.000022 -0.000159 0.000008 21 H -0.000361 -0.036976 0.005517 0.000073 -0.004992 -0.000168 22 H -0.000483 -0.009886 0.002525 0.000188 0.000254 -0.000040 23 H -0.000483 0.002525 -0.009886 0.000188 -0.000040 0.000254 7 8 9 10 11 12 1 C 0.373251 0.264095 0.264095 -0.000127 -0.000127 0.001064 2 C 0.002840 -0.032029 0.227065 -0.033698 -0.017414 -0.048226 3 C 0.002840 0.227065 -0.032029 -0.017414 -0.033698 0.347101 4 H -0.073289 -0.053380 -0.053380 -0.000110 -0.000110 0.002683 5 H 0.000245 0.002698 -0.042449 0.002433 0.001586 0.003268 6 H 0.000245 -0.042449 0.002698 0.001586 0.002433 -0.063451 7 H 0.617311 -0.033547 -0.033547 0.000015 0.000015 -0.000425 8 O -0.033547 8.257499 -0.048481 0.000847 0.002476 -0.045184 9 O -0.033547 -0.048481 8.257499 0.002476 0.000847 -0.001099 10 C 0.000015 0.000847 0.002476 4.978389 0.654528 -0.051470 11 C 0.000015 0.002476 0.000847 0.654528 4.978389 0.345801 12 C -0.000425 -0.045184 -0.001099 -0.051470 0.345801 5.070714 13 C 0.000148 -0.001622 0.000880 -0.033382 -0.025707 0.345632 14 C 0.000148 0.000880 -0.001622 -0.025707 -0.033382 -0.039855 15 C -0.000425 -0.001099 -0.045184 0.345801 -0.051470 0.009569 16 H 0.000000 0.000003 -0.000051 0.366286 -0.047075 0.005508 17 H 0.000000 -0.000051 0.000003 -0.047075 0.366286 -0.041999 18 H -0.000002 0.000842 -0.000074 0.006781 -0.035312 0.370077 19 H -0.000002 0.000157 -0.000019 0.002124 -0.004803 -0.030477 20 H -0.000002 -0.000019 0.000157 -0.004803 0.002124 0.001614 21 H -0.000002 -0.000074 0.000842 -0.035312 0.006781 -0.000012 22 H 0.000120 -0.000388 0.009452 0.005136 0.000880 0.001505 23 H 0.000120 0.009452 -0.000388 0.000880 0.005136 -0.033527 13 14 15 16 17 18 1 C 0.000598 0.000598 0.001064 0.000001 0.000001 -0.000361 2 C -0.024573 -0.025779 0.347101 0.002219 0.000008 0.005517 3 C -0.025779 -0.024573 -0.048226 0.000008 0.002219 -0.036976 4 H -0.001133 -0.001133 0.002683 0.000000 0.000000 0.000073 5 H 0.000110 0.006122 -0.063451 0.000335 0.000010 -0.000168 6 H 0.006122 0.000110 0.003268 0.000010 0.000335 -0.004992 7 H 0.000148 0.000148 -0.000425 0.000000 0.000000 -0.000002 8 O -0.001622 0.000880 -0.001099 0.000003 -0.000051 0.000842 9 O 0.000880 -0.001622 -0.045184 -0.000051 0.000003 -0.000074 10 C -0.033382 -0.025707 0.345801 0.366286 -0.047075 0.006781 11 C -0.025707 -0.033382 -0.051470 -0.047075 0.366286 -0.035312 12 C 0.345632 -0.039855 0.009569 0.005508 -0.041999 0.370077 13 C 5.086311 0.357700 -0.039855 -0.000176 0.003487 -0.040582 14 C 0.357700 5.086311 0.345632 0.003487 -0.000176 0.005163 15 C -0.039855 0.345632 5.070714 -0.041999 0.005508 -0.000012 16 H -0.000176 0.003487 -0.041999 0.593007 -0.006583 -0.000131 17 H 0.003487 -0.000176 0.005508 -0.006583 0.593007 -0.005887 18 H -0.040582 0.005163 -0.000012 -0.000131 -0.005887 0.610155 19 H 0.368598 -0.030339 0.001614 -0.000003 0.000493 -0.002394 20 H -0.030339 0.368598 -0.030477 0.000493 -0.000003 -0.000145 21 H 0.005163 -0.040582 0.370077 -0.005887 -0.000131 0.000000 22 H -0.032822 0.362093 -0.033527 -0.000181 0.000019 -0.000134 23 H 0.362093 -0.032822 0.001505 0.000019 -0.000181 -0.001201 19 20 21 22 23 1 C 0.000016 0.000016 -0.000361 -0.000483 -0.000483 2 C 0.000200 0.004508 -0.036976 -0.009886 0.002525 3 C 0.004508 0.000200 0.005517 0.002525 -0.009886 4 H 0.000022 0.000022 0.000073 0.000188 0.000188 5 H 0.000008 -0.000159 -0.004992 0.000254 -0.000040 6 H -0.000159 0.000008 -0.000168 -0.000040 0.000254 7 H -0.000002 -0.000002 -0.000002 0.000120 0.000120 8 O 0.000157 -0.000019 -0.000074 -0.000388 0.009452 9 O -0.000019 0.000157 0.000842 0.009452 -0.000388 10 C 0.002124 -0.004803 -0.035312 0.005136 0.000880 11 C -0.004803 0.002124 0.006781 0.000880 0.005136 12 C -0.030477 0.001614 -0.000012 0.001505 -0.033527 13 C 0.368598 -0.030339 0.005163 -0.032822 0.362093 14 C -0.030339 0.368598 -0.040582 0.362093 -0.032822 15 C 0.001614 -0.030477 0.370077 -0.033527 0.001505 16 H -0.000003 0.000493 -0.005887 -0.000181 0.000019 17 H 0.000493 -0.000003 -0.000131 0.000019 -0.000181 18 H -0.002394 -0.000145 0.000000 -0.000134 -0.001201 19 H 0.591212 -0.010653 -0.000145 0.004165 -0.035727 20 H -0.010653 0.591212 -0.002394 -0.035727 0.004165 21 H -0.000145 -0.002394 0.610155 -0.001201 -0.000134 22 H 0.004165 -0.035727 -0.001201 0.587428 -0.010007 23 H -0.035727 0.004165 -0.000134 -0.010007 0.587428 Mulliken charges: 1 1 C 0.206152 2 C 0.126734 3 C 0.126734 4 H 0.119768 5 H 0.141181 6 H 0.141181 7 H 0.143944 8 O -0.507689 9 O -0.507689 10 C -0.118181 11 C -0.118181 12 C -0.148814 13 C -0.280872 14 C -0.280872 15 C -0.148814 16 H 0.130710 17 H 0.130710 18 H 0.129764 19 H 0.141603 20 H 0.141603 21 H 0.129764 22 H 0.150632 23 H 0.150632 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469863 2 C 0.267915 3 C 0.267915 8 O -0.507689 9 O -0.507689 10 C 0.012529 11 C 0.012529 12 C -0.019049 13 C 0.011363 14 C 0.011363 15 C -0.019049 Electronic spatial extent (au): = 1323.7829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3918 Y= 0.0000 Z= 0.1112 Tot= 1.3963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4550 YY= -66.6843 ZZ= -63.5008 XY= 0.0000 XZ= 2.2594 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4250 YY= -1.8043 ZZ= 1.3792 XY= 0.0000 XZ= 2.2594 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0776 YYY= 0.0000 ZZZ= -2.8457 XYY= -8.7963 XXY= 0.0000 XXZ= 1.6121 XZZ= 5.9677 YZZ= 0.0000 YYZ= -2.2157 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4128 YYYY= -446.1854 ZZZZ= -383.2925 XXXY= 0.0000 XXXZ= 18.3764 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7268 ZZZY= 0.0000 XXYY= -234.1472 XXZZ= -209.5678 YYZZ= -135.8171 XXYZ= 0.0000 YYXZ= 4.1044 ZZXY= 0.0000 N-N= 6.768639547869D+02 E-N=-2.518921020348D+03 KE= 4.960159336340D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151868 29.025960 2 O -19.151863 29.025942 3 O -10.276340 15.888576 4 O -10.237932 15.886699 5 O -10.237748 15.895165 6 O -10.192114 15.895088 7 O -10.192086 15.885739 8 O -10.185277 15.874783 9 O -10.184434 15.888907 10 O -10.182565 15.882782 11 O -10.182383 15.889136 12 O -1.082096 2.272802 13 O -0.991866 2.735883 14 O -0.862655 1.369827 15 O -0.752331 1.585628 16 O -0.749532 1.504877 17 O -0.741179 1.508571 18 O -0.641645 1.710591 19 O -0.618426 1.580710 20 O -0.592224 1.504930 21 O -0.587783 1.481413 22 O -0.527920 1.019469 23 O -0.509602 1.090770 24 O -0.497671 1.537295 25 O -0.485240 1.472806 26 O -0.448400 1.147878 27 O -0.437925 1.530358 28 O -0.433304 1.391350 29 O -0.405290 1.380349 30 O -0.405018 1.341620 31 O -0.394978 1.177364 32 O -0.386037 1.201150 33 O -0.376013 1.489398 34 O -0.351895 1.595637 35 O -0.336024 2.231316 36 O -0.323661 1.653724 37 O -0.307095 1.458059 38 O -0.299914 1.564449 39 O -0.262142 2.081622 40 O -0.261324 1.600488 41 O -0.237762 1.748855 42 V 0.012026 1.420231 43 V 0.081312 0.928736 44 V 0.101555 1.055355 45 V 0.109084 0.991261 46 V 0.130756 1.878095 47 V 0.135957 1.148947 48 V 0.140699 1.552970 49 V 0.144970 1.063400 50 V 0.154705 1.194243 51 V 0.171902 1.350698 52 V 0.173260 1.566487 53 V 0.176147 1.276464 54 V 0.201951 1.733974 55 V 0.205323 1.205641 56 V 0.210609 1.595922 57 V 0.220324 1.669339 58 V 0.223707 1.688262 59 V 0.227625 1.185895 60 V 0.239951 1.565186 61 V 0.246711 1.892399 62 V 0.255256 1.660674 63 V 0.280602 1.671717 64 V 0.317106 2.497723 65 V 0.345329 1.893852 66 V 0.398533 2.187995 67 V 0.422388 2.114246 68 V 0.487705 1.683450 69 V 0.500245 1.875539 70 V 0.516276 1.797648 71 V 0.538517 1.936071 72 V 0.551925 2.648161 73 V 0.555066 2.023327 74 V 0.564238 2.297699 75 V 0.595828 2.315321 76 V 0.595945 2.436802 77 V 0.611349 2.341798 78 V 0.622480 2.206304 79 V 0.635293 2.521513 80 V 0.640685 2.283601 81 V 0.667167 2.360157 82 V 0.675193 2.460812 83 V 0.678740 2.701871 84 V 0.710890 2.371063 85 V 0.711446 2.257873 86 V 0.768198 2.208598 87 V 0.784706 2.153938 88 V 0.807901 2.692799 89 V 0.811040 2.248463 90 V 0.825109 2.395577 91 V 0.831619 2.609946 92 V 0.845358 2.781352 93 V 0.848330 2.795740 94 V 0.852546 2.492049 95 V 0.864635 2.688433 96 V 0.867544 2.607057 97 V 0.880286 2.586223 98 V 0.899097 2.533466 99 V 0.916047 2.689503 100 V 0.920768 2.403056 101 V 0.933905 2.519185 102 V 0.940850 2.863636 103 V 0.948592 2.797782 104 V 0.963695 2.539130 105 V 1.026927 2.599316 106 V 1.031837 2.802052 107 V 1.087909 2.313171 108 V 1.106456 2.872833 109 V 1.112266 3.112573 110 V 1.160209 2.386293 111 V 1.174724 2.557528 112 V 1.198129 2.562651 113 V 1.213626 2.288389 114 V 1.256126 2.482664 115 V 1.304639 2.609468 116 V 1.330257 2.550498 117 V 1.373166 2.938713 118 V 1.392214 2.867707 119 V 1.485059 2.626473 120 V 1.489111 2.678625 121 V 1.532471 2.725964 122 V 1.583429 2.743552 123 V 1.609171 2.759365 124 V 1.626438 2.899250 125 V 1.638758 2.834820 126 V 1.671294 2.897608 127 V 1.699208 2.985462 128 V 1.712332 3.009058 129 V 1.743366 2.988819 130 V 1.766111 3.037285 131 V 1.771586 3.108009 132 V 1.781073 3.047401 133 V 1.835699 3.347831 134 V 1.837347 3.057647 135 V 1.871340 3.326578 136 V 1.905993 3.274067 137 V 1.925604 3.387075 138 V 1.932709 3.290475 139 V 1.996952 3.539460 140 V 2.010715 3.861629 141 V 2.014894 3.693464 142 V 2.021914 3.390843 143 V 2.051569 3.636915 144 V 2.056782 3.503269 145 V 2.072810 3.515886 146 V 2.096545 3.527808 147 V 2.125016 3.542453 148 V 2.129867 3.630636 149 V 2.187532 3.452630 150 V 2.210559 3.741712 151 V 2.216068 3.872561 152 V 2.244314 3.804837 153 V 2.262807 3.674989 154 V 2.310523 3.760546 155 V 2.366518 3.767609 156 V 2.373332 3.814523 157 V 2.391390 3.785654 158 V 2.412184 3.733448 159 V 2.441127 4.009444 160 V 2.462971 3.893171 161 V 2.468322 3.931895 162 V 2.488408 3.944737 163 V 2.544832 3.988387 164 V 2.572710 4.036512 165 V 2.623526 4.312576 166 V 2.670038 4.163140 167 V 2.676460 4.200093 168 V 2.695439 4.183588 169 V 2.706834 4.236213 170 V 2.727072 4.238443 171 V 2.777315 4.474796 172 V 2.820879 4.339597 173 V 2.825695 4.374246 174 V 2.869037 4.648094 175 V 2.898803 4.626007 176 V 2.926869 4.663882 177 V 2.990797 4.591319 178 V 3.155625 5.126500 179 V 4.018325 10.852891 180 V 4.174603 10.154193 181 V 4.214252 10.610177 182 V 4.268143 10.215413 183 V 4.274233 10.388373 184 V 4.414640 10.638595 185 V 4.428138 10.559190 186 V 4.560248 10.555393 187 V 4.564700 10.636769 188 V 4.712876 11.132802 189 V 5.031585 12.108092 Total kinetic energy from orbitals= 4.960159336340D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C9H12O2|JH6415|06- Feb-2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.19357 15185,-0.4987832814,-0.0293809148|C,0.6692481923,-1.2761771203,-1.1607 332599|C,0.6692482375,0.2786102518,-1.1607334105|H,-1.0722945145,-0.49 8783168,1.0663896527|H,0.6973122945,-1.6841780636,-2.1758115614|H,0.69 73123695,0.6866109933,-2.175811794|H,-2.2617595051,-0.4987832629,-0.27 82127864|O,-0.5885724022,0.6463940951,-0.5940122326|O,-0.5885724892,-1 .643960767,-0.5940120186|C,3.1158587251,-1.168545876,-1.0022187154|C,3 .1158587718,0.1709788557,-1.0022188566|C,1.8941710447,0.7968585636,-0. 362410898|C,1.7967396944,0.2784311955,1.0994296827|C,1.7967396316,-1.2 759976804,1.0994298458|C,1.8941709529,-1.7944253619,-0.3624106274|H,3. 9213607679,-1.7745961277,-1.4086589511|H,3.9213608537,0.7770289687,-1. 4086592261|H,1.9183438522,1.8904566615,-0.3848446243|H,2.6428464906,0. 6696044697,1.6731129931|H,2.6428463909,-1.6671709052,1.6731132465|H,1. 9183436786,-2.8880234656,-0.384844125|H,0.8872807308,-1.6757247032,1.5 596534071|H,0.8872808307,0.6781583851,1.5596531739||Version=EM64W-G09R evD.01|State=1-A|HF=-500.58488|RMSD=8.318e-009|RMSF=6.167e-005|Dipole= 0.5475353,0.,0.0444889|Quadrupole=0.3204172,-1.3414211,1.0210038,0.,-1 .6807685,0.0000002|PG=C01 [X(C9H12O2)]||@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 12 minutes 43.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:49:40 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo product optimised B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1935715185,-0.4987832814,-0.0293809148 C,0,0.6692481923,-1.2761771203,-1.1607332599 C,0,0.6692482375,0.2786102518,-1.1607334105 H,0,-1.0722945145,-0.498783168,1.0663896527 H,0,0.6973122945,-1.6841780636,-2.1758115614 H,0,0.6973123695,0.6866109933,-2.175811794 H,0,-2.2617595051,-0.4987832629,-0.2782127864 O,0,-0.5885724022,0.6463940951,-0.5940122326 O,0,-0.5885724892,-1.643960767,-0.5940120186 C,0,3.1158587251,-1.168545876,-1.0022187154 C,0,3.1158587718,0.1709788557,-1.0022188566 C,0,1.8941710447,0.7968585636,-0.362410898 C,0,1.7967396944,0.2784311955,1.0994296827 C,0,1.7967396316,-1.2759976804,1.0994298458 C,0,1.8941709529,-1.7944253619,-0.3624106274 H,0,3.9213607679,-1.7745961277,-1.4086589511 H,0,3.9213608537,0.7770289687,-1.4086592261 H,0,1.9183438522,1.8904566615,-0.3848446243 H,0,2.6428464906,0.6696044697,1.6731129931 H,0,2.6428463909,-1.6671709052,1.6731132465 H,0,1.9183436786,-2.8880234656,-0.384844125 H,0,0.8872807308,-1.6757247032,1.5596534071 H,0,0.8872808307,0.6781583851,1.5596531739 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1025 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0968 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4129 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4129 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5548 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4278 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.5512 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4278 calculate D2E/DX2 analytically ! ! R11 R(3,12) 1.5512 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3395 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5145 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.5145 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5541 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5544 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0945 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5541 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0945 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.0949 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.4287 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.4933 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.4933 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.0485 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.0485 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.2936 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.8896 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9272 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 109.517 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.141 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 109.4234 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 113.9109 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.8896 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9272 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.517 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.141 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 109.4234 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 113.9109 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 109.0909 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 109.0909 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 114.4103 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 123.8901 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 121.6938 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 114.4103 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 123.8901 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 121.6938 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 106.3501 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 108.8524 calculate D2E/DX2 analytically ! ! A29 A(3,12,18) 109.9274 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 108.0651 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 112.7428 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 110.7387 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 109.4866 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 108.9857 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 109.0069 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.9397 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 111.4135 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 106.9373 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.4866 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.9397 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 111.4135 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 108.9857 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 109.0069 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 106.9373 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 106.3501 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 108.8524 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 109.9274 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 108.0651 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 112.7428 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 110.7387 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 101.9376 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.7492 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -19.2074 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -101.9376 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.7492 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 19.2074 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 115.838 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -121.5099 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -115.838 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 122.6521 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,6) 121.5099 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -122.6521 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -11.5032 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -130.581 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 108.2597 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) -55.8802 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) 60.3294 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) -178.2176 calculate D2E/DX2 analytically ! ! D22 D(5,2,15,10) 67.1037 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,14) -176.6867 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,21) -55.2337 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -173.0162 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -56.8066 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 64.6464 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 11.5032 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 130.581 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -108.2597 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) 55.8802 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) -60.3294 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) 178.2176 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) -67.1037 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) 176.6867 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 55.2337 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 173.0162 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 56.8066 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -64.6464 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 179.1332 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -179.1332 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,2) 58.97 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) -57.7674 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) 179.5083 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,2) -121.8757 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) 121.387 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -1.3373 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,3) -58.97 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) 57.7674 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) -179.5083 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,3) 121.8757 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) -121.387 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 1.3373 calculate D2E/DX2 analytically ! ! D56 D(3,12,13,14) 60.3105 calculate D2E/DX2 analytically ! ! D57 D(3,12,13,19) -178.1791 calculate D2E/DX2 analytically ! ! D58 D(3,12,13,23) -61.7965 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) -54.7933 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 66.7171 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -176.9003 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -178.7328 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -57.2225 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 59.1601 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 120.3252 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -120.6544 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -120.3252 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) 0.0 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 119.0204 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 120.6544 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -119.0204 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) 0.0 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,2) -60.3105 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) 54.7933 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 178.7328 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,2) 178.1791 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -66.7171 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 57.2225 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,2) 61.7965 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 176.9003 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -59.1601 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 -1.193572 -0.498783 -0.029381 2 6 0 0.669248 -1.276177 -1.160733 3 6 0 0.669248 0.278610 -1.160733 4 1 0 -1.072295 -0.498783 1.066390 5 1 0 0.697312 -1.684178 -2.175812 6 1 0 0.697312 0.686611 -2.175812 7 1 0 -2.261760 -0.498783 -0.278213 8 8 0 -0.588572 0.646394 -0.594012 9 8 0 -0.588572 -1.643961 -0.594012 10 6 0 3.115859 -1.168546 -1.002219 11 6 0 3.115859 0.170979 -1.002219 12 6 0 1.894171 0.796859 -0.362411 13 6 0 1.796740 0.278431 1.099430 14 6 0 1.796740 -1.275998 1.099430 15 6 0 1.894171 -1.794425 -0.362411 16 1 0 3.921361 -1.774596 -1.408659 17 1 0 3.921361 0.777029 -1.408659 18 1 0 1.918344 1.890457 -0.384845 19 1 0 2.642846 0.669604 1.673113 20 1 0 2.642846 -1.667171 1.673113 21 1 0 1.918344 -2.888023 -0.384844 22 1 0 0.887281 -1.675725 1.559653 23 1 0 0.887281 0.678158 1.559653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313957 0.000000 3 C 2.313957 1.554787 0.000000 4 H 1.102461 2.932130 2.932130 0.000000 5 H 3.096412 1.094366 2.209912 3.879245 0.000000 6 H 3.096412 2.209912 1.094366 3.879245 2.370789 7 H 1.096788 3.158162 3.158162 1.795211 3.709737 8 O 1.412892 2.366340 1.427778 2.074211 3.096313 9 O 1.412892 1.427778 2.366340 2.074211 2.038923 10 C 4.468354 2.454102 2.846979 4.718935 2.737255 11 C 4.468354 2.846979 2.454102 4.718935 3.266235 12 C 3.365078 2.536776 1.551237 3.538372 3.297944 13 C 3.289413 2.965869 2.525782 2.972627 3.973384 14 C 3.289413 2.525782 2.965869 2.972627 3.478873 15 C 3.365078 1.551237 2.536776 3.538372 2.175557 16 H 5.449095 3.299413 3.854006 5.717531 3.315296 17 H 5.449095 3.854006 3.299413 5.717531 4.128020 18 H 3.939396 3.491391 2.181809 4.093711 4.180490 19 H 4.356801 3.963816 3.475436 3.941512 4.913208 20 H 4.356801 3.475436 3.963816 3.941512 4.312727 21 H 3.939396 2.181809 3.491391 4.093710 2.479461 22 H 2.870569 2.758202 3.356705 2.338469 3.740302 23 H 2.870569 3.356705 2.758202 2.338469 4.423847 6 7 8 9 10 6 H 0.000000 7 H 3.709737 0.000000 8 O 2.038923 2.052003 0.000000 9 O 3.096313 2.052003 2.290355 0.000000 10 C 3.266235 5.467316 4.145292 3.757055 0.000000 11 C 2.737255 5.467316 3.757055 4.145292 1.339525 12 C 2.175557 4.354025 2.498058 3.489306 2.400977 13 C 3.478873 4.355844 2.948365 3.500436 2.872411 14 C 3.973384 4.355844 3.500436 2.948365 2.483656 15 C 3.297944 4.354025 3.489306 2.498058 1.514464 16 H 4.128020 6.413781 5.183082 4.584781 1.086887 17 H 3.315296 6.413781 4.584781 5.183082 2.144595 18 H 2.479461 4.815922 2.806434 4.338259 3.342557 19 H 4.312727 5.406289 3.947463 4.575424 3.280234 20 H 4.913208 5.406289 4.575424 3.947463 2.762204 21 H 4.180490 4.815922 4.338259 2.806434 2.184444 22 H 4.423847 3.831370 3.494088 2.611020 3.433217 23 H 3.740302 3.831370 2.611020 3.494088 3.865238 11 12 13 14 15 11 C 0.000000 12 C 1.514464 0.000000 13 C 2.483656 1.554103 0.000000 14 C 2.872411 2.538347 1.554429 0.000000 15 C 2.400977 2.591284 2.538347 1.554104 0.000000 16 H 2.144595 3.437515 3.875493 3.324624 2.281343 17 H 1.086887 2.281343 3.324624 3.875493 3.437515 18 H 2.184444 1.094095 2.194649 3.499184 3.685030 19 H 2.762204 2.172571 1.094544 2.197812 3.282577 20 H 3.280234 3.282577 2.197812 1.094544 2.172571 21 H 3.342557 3.685030 3.499184 2.194649 1.094095 22 H 3.865238 3.289655 2.204007 1.094853 2.173073 23 H 3.433217 2.173073 1.094853 2.204007 3.289655 16 17 18 19 20 16 H 0.000000 17 H 2.551625 0.000000 18 H 4.300335 2.509979 0.000000 19 H 4.135944 3.338182 2.500115 0.000000 20 H 3.338182 4.135944 4.173345 2.336775 0.000000 21 H 2.509979 4.300335 4.778480 4.173345 2.500115 22 H 4.245739 4.902298 4.190682 2.931800 1.759249 23 H 4.902298 4.245739 2.512734 1.759249 2.931800 21 22 23 21 H 0.000000 22 H 2.512734 0.000000 23 H 4.190682 2.353883 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.289922 0.000000 0.308710 2 6 0 0.428591 0.777394 -0.825090 3 6 0 0.428591 -0.777394 -0.825090 4 1 0 2.167205 0.000000 1.404321 5 1 0 0.401862 1.185395 -1.840204 6 1 0 0.401862 -1.185395 -1.840204 7 1 0 3.358436 0.000000 0.061283 8 8 0 1.685666 -1.145177 -0.256716 9 8 0 1.685666 1.145177 -0.256716 10 6 0 -2.018226 0.669762 -0.669792 11 6 0 -2.018226 -0.669762 -0.669792 12 6 0 -0.797380 -1.295642 -0.028379 13 6 0 -0.701871 -0.777214 1.433589 14 6 0 -0.701871 0.777214 1.433589 15 6 0 -0.797380 1.295642 -0.028379 16 1 0 -2.823193 1.275813 -1.077291 17 1 0 -2.823193 -1.275813 -1.077291 18 1 0 -0.821523 -2.389240 -0.050844 19 1 0 -1.548731 -1.168388 2.006159 20 1 0 -1.548731 1.168388 2.006159 21 1 0 -0.821523 2.389240 -0.050844 22 1 0 0.206982 1.176942 1.895008 23 1 0 0.206982 -1.176942 1.895008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111683 1.1810644 1.0822781 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.327325446890 0.000000019825 0.583377985165 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.327325446890 0.000000019825 0.583377985165 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.327325446890 0.000000019825 0.583377985165 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.327325446890 0.000000019825 0.583377985165 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.809920080274 1.469061158680 -1.559194378270 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.809920080274 1.469061158680 -1.559194378270 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.809920080274 1.469061158680 -1.559194378270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.809920080274 1.469061158680 -1.559194378270 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.809920083570 -1.469061169467 -1.559194377187 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.809920083570 -1.469061169467 -1.559194377187 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.809920083570 -1.469061169467 -1.559194377187 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.809920083570 -1.469061169467 -1.559194377187 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.095422996425 0.000000000000 2.653781173076 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.095422996425 0.000000000000 2.653781173076 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.759408489124 2.240071015319 -3.477482511150 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.759408489124 2.240071015319 -3.477482511150 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.759408482392 -2.240071021009 -3.477482515047 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.759408482392 -2.240071021009 -3.477482515047 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.346524651652 0.000000000000 0.115808099843 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.346524651652 0.000000000000 0.115808099843 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.185446625481 -2.164071733538 -0.485122494369 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.185446625481 -2.164071733538 -0.485122494369 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.185446625481 -2.164071733538 -0.485122494369 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.185446625481 -2.164071733538 -0.485122494369 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.185446659347 2.164071702878 -0.485122510925 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.185446659347 2.164071702878 -0.485122510925 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.185446659347 2.164071702878 -0.485122510925 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.185446659347 2.164071702878 -0.485122510925 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.813893591201 1.265667473371 -1.265723882135 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.813893591201 1.265667473371 -1.265723882135 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.813893591201 1.265667473371 -1.265723882135 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.813893591201 1.265667473371 -1.265723882135 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.813893603192 -1.265667417783 -1.265723902871 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.813893603192 -1.265667417783 -1.265723902871 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.813893603192 -1.265667417783 -1.265723902871 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.813893603192 -1.265667417783 -1.265723902871 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.506829873023 -2.448408470669 -0.053627860830 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.506829873023 -2.448408470669 -0.053627860830 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.506829873023 -2.448408470669 -0.053627860830 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.506829873023 -2.448408470669 -0.053627860830 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.326343279236 -1.468722450832 2.709090061802 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.326343279236 -1.468722450832 2.709090061802 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.326343279236 -1.468722450832 2.709090061802 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.326343279236 -1.468722450832 2.709090061802 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.326343249130 1.468722417665 2.709090084336 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -1.326343249130 1.468722417665 2.709090084336 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -1.326343249130 1.468722417665 2.709090084336 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.326343249130 1.468722417665 2.709090084336 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.506829847200 2.448408481089 -0.053627825684 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -1.506829847200 2.448408481089 -0.053627825684 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -1.506829847200 2.448408481089 -0.053627825684 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.506829847200 2.448408481089 -0.053627825684 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -5.335060813220 2.410936351250 -2.035785248413 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -5.335060813220 2.410936351250 -2.035785248413 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.335060830071 -2.410936274679 -2.035785298981 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.335060830071 -2.410936274679 -2.035785298981 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.552454023409 -4.515009380511 -0.096081276619 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.552454023409 -4.515009380511 -0.096081276619 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -2.926677253951 -2.207932752374 3.791091478706 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -2.926677253951 -2.207932752374 3.791091478706 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -2.926677198699 2.207932740383 3.791091527983 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -2.926677198699 2.207932740383 3.791091527983 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.552453967612 4.515009391114 -0.096081211382 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.552453967612 4.515009391114 -0.096081211382 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.391140118529 2.224097155123 3.581045203276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.391140118529 2.224097155123 3.581045203276 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.391140063705 -2.224097230748 3.581045195108 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.391140063705 -2.224097230748 3.581045195108 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8639547869 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Exo product optimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.584880009 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.97D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.51D-05. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.13D-13 5.95D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 87.53 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 Alpha occ. eigenvalues -- -10.19211 -10.19209 -10.18528 -10.18443 -10.18257 Alpha occ. eigenvalues -- -10.18238 -1.08210 -0.99187 -0.86266 -0.75233 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64165 -0.61843 -0.59222 Alpha occ. eigenvalues -- -0.58778 -0.52792 -0.50960 -0.49767 -0.48524 Alpha occ. eigenvalues -- -0.44840 -0.43792 -0.43330 -0.40529 -0.40502 Alpha occ. eigenvalues -- -0.39498 -0.38604 -0.37601 -0.35190 -0.33602 Alpha occ. eigenvalues -- -0.32366 -0.30710 -0.29991 -0.26214 -0.26132 Alpha occ. eigenvalues -- -0.23776 Alpha virt. eigenvalues -- 0.01203 0.08131 0.10156 0.10908 0.13076 Alpha virt. eigenvalues -- 0.13596 0.14070 0.14497 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17326 0.17615 0.20195 0.20532 0.21061 Alpha virt. eigenvalues -- 0.22032 0.22371 0.22762 0.23995 0.24671 Alpha virt. eigenvalues -- 0.25526 0.28060 0.31711 0.34533 0.39853 Alpha virt. eigenvalues -- 0.42239 0.48771 0.50024 0.51628 0.53852 Alpha virt. eigenvalues -- 0.55192 0.55507 0.56424 0.59583 0.59594 Alpha virt. eigenvalues -- 0.61135 0.62248 0.63529 0.64069 0.66717 Alpha virt. eigenvalues -- 0.67519 0.67874 0.71089 0.71145 0.76820 Alpha virt. eigenvalues -- 0.78471 0.80790 0.81104 0.82511 0.83162 Alpha virt. eigenvalues -- 0.84536 0.84833 0.85255 0.86464 0.86754 Alpha virt. eigenvalues -- 0.88029 0.89910 0.91605 0.92077 0.93391 Alpha virt. eigenvalues -- 0.94085 0.94859 0.96370 1.02693 1.03184 Alpha virt. eigenvalues -- 1.08791 1.10646 1.11227 1.16021 1.17472 Alpha virt. eigenvalues -- 1.19813 1.21363 1.25613 1.30464 1.33026 Alpha virt. eigenvalues -- 1.37317 1.39221 1.48506 1.48911 1.53247 Alpha virt. eigenvalues -- 1.58343 1.60917 1.62644 1.63876 1.67129 Alpha virt. eigenvalues -- 1.69921 1.71233 1.74337 1.76611 1.77159 Alpha virt. eigenvalues -- 1.78107 1.83570 1.83735 1.87134 1.90599 Alpha virt. eigenvalues -- 1.92560 1.93271 1.99695 2.01072 2.01489 Alpha virt. eigenvalues -- 2.02191 2.05157 2.05678 2.07281 2.09654 Alpha virt. eigenvalues -- 2.12502 2.12987 2.18753 2.21056 2.21607 Alpha virt. eigenvalues -- 2.24431 2.26281 2.31052 2.36652 2.37333 Alpha virt. eigenvalues -- 2.39139 2.41218 2.44113 2.46297 2.46832 Alpha virt. eigenvalues -- 2.48841 2.54483 2.57271 2.62353 2.67004 Alpha virt. eigenvalues -- 2.67646 2.69544 2.70683 2.72707 2.77732 Alpha virt. eigenvalues -- 2.82088 2.82570 2.86904 2.89880 2.92687 Alpha virt. eigenvalues -- 2.99080 3.15563 4.01832 4.17460 4.21425 Alpha virt. eigenvalues -- 4.26814 4.27423 4.41464 4.42814 4.56025 Alpha virt. eigenvalues -- 4.56470 4.71288 5.03159 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15187 -19.15186 -10.27634 -10.23793 -10.23775 1 1 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 2 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 3 2PX 0.00000 -0.00018 -0.00080 0.00003 0.00000 4 2PY 0.00043 0.00000 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00054 -0.00008 0.00000 6 3S 0.00000 -0.00298 -0.01390 0.00267 0.00000 7 3PX 0.00000 0.00054 0.00081 -0.00169 0.00000 8 3PY -0.00121 0.00000 0.00000 0.00000 0.00002 9 3PZ 0.00000 0.00068 -0.00019 -0.00042 0.00000 10 4XX 0.00000 0.00009 -0.00873 0.00008 0.00000 11 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 12 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S 0.00001 0.00000 -0.00016 0.70222 -0.70258 17 2S 0.00011 0.00018 -0.00039 0.03511 -0.03656 18 2PX 0.00025 0.00020 0.00001 0.00041 -0.00030 19 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00005 20 2PZ 0.00011 0.00008 -0.00001 0.00042 -0.00051 21 3S -0.00169 -0.00125 0.00126 -0.01053 0.02624 22 3PX -0.00128 -0.00067 0.00074 0.00038 -0.00034 23 3PY -0.00024 -0.00038 -0.00050 -0.00064 -0.00513 24 3PZ -0.00052 -0.00015 0.00091 -0.00151 0.00480 25 4XX 0.00018 0.00012 0.00011 -0.00614 0.00587 26 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 27 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 28 4XY 0.00006 0.00007 -0.00003 0.00006 0.00001 29 4XZ 0.00006 0.00005 0.00014 0.00009 -0.00006 30 4YZ 0.00002 0.00004 -0.00001 -0.00011 -0.00003 31 3 C 1S -0.00001 0.00000 -0.00016 0.70221 0.70259 32 2S -0.00011 0.00018 -0.00039 0.03511 0.03656 33 2PX -0.00025 0.00020 0.00001 0.00041 0.00030 34 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00005 35 2PZ -0.00011 0.00008 -0.00001 0.00042 0.00051 36 3S 0.00169 -0.00125 0.00126 -0.01053 -0.02624 37 3PX 0.00128 -0.00067 0.00074 0.00038 0.00034 38 3PY -0.00024 0.00038 0.00050 0.00064 -0.00513 39 3PZ 0.00052 -0.00015 0.00091 -0.00151 -0.00480 40 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 41 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00582 42 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 43 4XY 0.00006 -0.00007 0.00003 -0.00006 0.00001 44 4XZ -0.00006 0.00005 0.00014 0.00009 0.00006 45 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 46 4 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 47 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 48 5 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 49 2S -0.00002 0.00009 0.00025 0.00147 -0.00095 50 6 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 51 2S 0.00002 0.00009 0.00025 0.00147 0.00095 52 7 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 53 2S 0.00000 0.00012 0.00230 0.00035 0.00000 54 8 O 1S -0.70166 0.70222 -0.00008 -0.00007 -0.00019 55 2S -0.01813 0.01823 -0.00003 -0.00010 -0.00066 56 2PX 0.00023 -0.00023 -0.00010 0.00009 0.00006 57 2PY -0.00060 0.00057 -0.00002 0.00001 -0.00002 58 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 59 3S -0.00949 0.00935 0.00133 0.00108 0.00555 60 3PX 0.00033 -0.00020 0.00062 -0.00055 -0.00151 61 3PY -0.00023 0.00038 -0.00027 -0.00042 0.00060 62 3PZ 0.00006 -0.00009 0.00033 -0.00027 -0.00005 63 4XX 0.00586 -0.00583 -0.00018 -0.00036 -0.00054 64 4YY 0.00584 -0.00592 -0.00050 -0.00005 -0.00049 65 4ZZ 0.00583 -0.00582 -0.00001 -0.00017 -0.00042 66 4XY 0.00001 0.00000 -0.00016 0.00008 0.00010 67 4XZ 0.00001 -0.00004 -0.00017 -0.00022 -0.00029 68 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 69 9 O 1S 0.70221 0.70167 -0.00008 -0.00007 0.00019 70 2S 0.01815 0.01821 -0.00003 -0.00010 0.00066 71 2PX -0.00023 -0.00023 -0.00010 0.00009 -0.00006 72 2PY -0.00060 -0.00057 0.00002 -0.00001 -0.00002 73 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 74 3S 0.00950 0.00934 0.00133 0.00108 -0.00555 75 3PX -0.00033 -0.00020 0.00062 -0.00055 0.00151 76 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 77 3PZ -0.00006 -0.00009 0.00033 -0.00027 0.00005 78 4XX -0.00586 -0.00582 -0.00018 -0.00036 0.00054 79 4YY -0.00584 -0.00591 -0.00050 -0.00005 0.00049 80 4ZZ -0.00584 -0.00581 -0.00001 -0.00017 0.00042 81 4XY 0.00001 0.00000 0.00016 -0.00008 0.00010 82 4XZ -0.00001 -0.00004 -0.00017 -0.00022 0.00029 83 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 84 10 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 85 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 86 2PX 0.00003 0.00002 -0.00002 -0.00007 0.00009 87 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 88 2PZ 0.00001 0.00000 0.00002 -0.00002 0.00011 89 3S -0.00102 -0.00046 0.00015 0.00059 0.00006 90 3PX -0.00059 -0.00025 0.00033 0.00023 -0.00018 91 3PY 0.00029 -0.00006 -0.00029 0.00011 -0.00053 92 3PZ -0.00019 -0.00004 0.00014 0.00008 -0.00009 93 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 94 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00014 95 4ZZ 0.00005 0.00006 -0.00003 -0.00011 0.00012 96 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 97 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00006 98 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 99 11 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 100 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 101 2PX -0.00003 0.00002 -0.00002 -0.00007 -0.00009 102 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 103 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 104 3S 0.00101 -0.00046 0.00015 0.00059 -0.00006 105 3PX 0.00059 -0.00025 0.00033 0.00023 0.00018 106 3PY 0.00029 0.00006 0.00029 -0.00011 -0.00053 107 3PZ 0.00019 -0.00004 0.00014 0.00008 0.00009 108 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 109 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 110 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 111 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 112 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00006 113 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 114 12 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 115 2S -0.00001 0.00004 0.00020 -0.00023 -0.00056 116 2PX -0.00003 0.00005 0.00000 -0.00008 0.00023 117 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 118 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 119 3S -0.00048 0.00012 -0.00126 0.00329 0.00682 120 3PX 0.00015 -0.00026 -0.00031 0.00184 0.00257 121 3PY -0.00019 0.00002 -0.00080 0.00067 0.00225 122 3PZ -0.00003 -0.00026 -0.00064 -0.00045 -0.00021 123 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 124 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 125 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 126 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 127 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0.31908 188 23 H 1S 0.53029 189 2S 0.31908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.642484 -0.057815 -0.057815 0.352739 0.005700 0.005700 2 C -0.057815 4.895974 0.330842 0.002000 0.375349 -0.036487 3 C -0.057815 0.330842 4.895974 0.002000 -0.036487 0.375349 4 H 0.352739 0.002000 0.002000 0.701313 -0.000609 -0.000609 5 H 0.005700 0.375349 -0.036487 -0.000609 0.615078 -0.006021 6 H 0.005700 -0.036487 0.375349 -0.000609 -0.006021 0.615078 7 H 0.373251 0.002840 0.002840 -0.073289 0.000245 0.000245 8 O 0.264095 -0.032029 0.227065 -0.053380 0.002698 -0.042449 9 O 0.264095 0.227065 -0.032029 -0.053380 -0.042449 0.002698 10 C -0.000127 -0.033698 -0.017414 -0.000110 0.002433 0.001586 11 C -0.000127 -0.017414 -0.033698 -0.000110 0.001586 0.002433 12 C 0.001064 -0.048226 0.347101 0.002683 0.003268 -0.063451 13 C 0.000598 -0.024573 -0.025779 -0.001133 0.000110 0.006122 14 C 0.000598 -0.025779 -0.024573 -0.001133 0.006122 0.000110 15 C 0.001064 0.347101 -0.048226 0.002683 -0.063451 0.003268 16 H 0.000001 0.002219 0.000008 0.000000 0.000335 0.000010 17 H 0.000001 0.000008 0.002219 0.000000 0.000010 0.000335 18 H -0.000361 0.005517 -0.036976 0.000073 -0.000168 -0.004992 19 H 0.000016 0.000200 0.004508 0.000022 0.000008 -0.000159 20 H 0.000016 0.004508 0.000200 0.000022 -0.000159 0.000008 21 H -0.000361 -0.036976 0.005517 0.000073 -0.004992 -0.000168 22 H -0.000483 -0.009886 0.002525 0.000188 0.000254 -0.000040 23 H -0.000483 0.002525 -0.009886 0.000188 -0.000040 0.000254 7 8 9 10 11 12 1 C 0.373251 0.264095 0.264095 -0.000127 -0.000127 0.001064 2 C 0.002840 -0.032029 0.227065 -0.033698 -0.017414 -0.048226 3 C 0.002840 0.227065 -0.032029 -0.017414 -0.033698 0.347101 4 H -0.073289 -0.053380 -0.053380 -0.000110 -0.000110 0.002683 5 H 0.000245 0.002698 -0.042449 0.002433 0.001586 0.003268 6 H 0.000245 -0.042449 0.002698 0.001586 0.002433 -0.063451 7 H 0.617312 -0.033547 -0.033547 0.000015 0.000015 -0.000425 8 O -0.033547 8.257499 -0.048481 0.000847 0.002476 -0.045184 9 O -0.033547 -0.048481 8.257499 0.002476 0.000847 -0.001099 10 C 0.000015 0.000847 0.002476 4.978389 0.654528 -0.051470 11 C 0.000015 0.002476 0.000847 0.654528 4.978389 0.345801 12 C -0.000425 -0.045184 -0.001099 -0.051470 0.345801 5.070714 13 C 0.000148 -0.001622 0.000880 -0.033382 -0.025707 0.345632 14 C 0.000148 0.000880 -0.001622 -0.025707 -0.033382 -0.039855 15 C -0.000425 -0.001099 -0.045184 0.345801 -0.051470 0.009569 16 H 0.000000 0.000003 -0.000051 0.366286 -0.047075 0.005508 17 H 0.000000 -0.000051 0.000003 -0.047075 0.366286 -0.041999 18 H -0.000002 0.000842 -0.000074 0.006781 -0.035312 0.370077 19 H -0.000002 0.000157 -0.000019 0.002124 -0.004803 -0.030477 20 H -0.000002 -0.000019 0.000157 -0.004803 0.002124 0.001614 21 H -0.000002 -0.000074 0.000842 -0.035312 0.006781 -0.000012 22 H 0.000120 -0.000388 0.009452 0.005136 0.000880 0.001505 23 H 0.000120 0.009452 -0.000388 0.000880 0.005136 -0.033527 13 14 15 16 17 18 1 C 0.000598 0.000598 0.001064 0.000001 0.000001 -0.000361 2 C -0.024573 -0.025779 0.347101 0.002219 0.000008 0.005517 3 C -0.025779 -0.024573 -0.048226 0.000008 0.002219 -0.036976 4 H -0.001133 -0.001133 0.002683 0.000000 0.000000 0.000073 5 H 0.000110 0.006122 -0.063451 0.000335 0.000010 -0.000168 6 H 0.006122 0.000110 0.003268 0.000010 0.000335 -0.004992 7 H 0.000148 0.000148 -0.000425 0.000000 0.000000 -0.000002 8 O -0.001622 0.000880 -0.001099 0.000003 -0.000051 0.000842 9 O 0.000880 -0.001622 -0.045184 -0.000051 0.000003 -0.000074 10 C -0.033382 -0.025707 0.345801 0.366286 -0.047075 0.006781 11 C -0.025707 -0.033382 -0.051470 -0.047075 0.366286 -0.035312 12 C 0.345632 -0.039855 0.009569 0.005508 -0.041999 0.370077 13 C 5.086311 0.357700 -0.039855 -0.000176 0.003487 -0.040582 14 C 0.357700 5.086311 0.345632 0.003487 -0.000176 0.005163 15 C -0.039855 0.345632 5.070714 -0.041999 0.005508 -0.000012 16 H -0.000176 0.003487 -0.041999 0.593007 -0.006583 -0.000131 17 H 0.003487 -0.000176 0.005508 -0.006583 0.593007 -0.005887 18 H -0.040582 0.005163 -0.000012 -0.000131 -0.005887 0.610155 19 H 0.368598 -0.030339 0.001614 -0.000003 0.000493 -0.002394 20 H -0.030339 0.368598 -0.030477 0.000493 -0.000003 -0.000145 21 H 0.005163 -0.040582 0.370077 -0.005887 -0.000131 0.000000 22 H -0.032822 0.362093 -0.033527 -0.000181 0.000019 -0.000134 23 H 0.362093 -0.032822 0.001505 0.000019 -0.000181 -0.001201 19 20 21 22 23 1 C 0.000016 0.000016 -0.000361 -0.000483 -0.000483 2 C 0.000200 0.004508 -0.036976 -0.009886 0.002525 3 C 0.004508 0.000200 0.005517 0.002525 -0.009886 4 H 0.000022 0.000022 0.000073 0.000188 0.000188 5 H 0.000008 -0.000159 -0.004992 0.000254 -0.000040 6 H -0.000159 0.000008 -0.000168 -0.000040 0.000254 7 H -0.000002 -0.000002 -0.000002 0.000120 0.000120 8 O 0.000157 -0.000019 -0.000074 -0.000388 0.009452 9 O -0.000019 0.000157 0.000842 0.009452 -0.000388 10 C 0.002124 -0.004803 -0.035312 0.005136 0.000880 11 C -0.004803 0.002124 0.006781 0.000880 0.005136 12 C -0.030477 0.001614 -0.000012 0.001505 -0.033527 13 C 0.368598 -0.030339 0.005163 -0.032822 0.362093 14 C -0.030339 0.368598 -0.040582 0.362093 -0.032822 15 C 0.001614 -0.030477 0.370077 -0.033527 0.001505 16 H -0.000003 0.000493 -0.005887 -0.000181 0.000019 17 H 0.000493 -0.000003 -0.000131 0.000019 -0.000181 18 H -0.002394 -0.000145 0.000000 -0.000134 -0.001201 19 H 0.591212 -0.010653 -0.000145 0.004165 -0.035727 20 H -0.010653 0.591212 -0.002394 -0.035727 0.004165 21 H -0.000145 -0.002394 0.610155 -0.001201 -0.000134 22 H 0.004165 -0.035727 -0.001201 0.587428 -0.010007 23 H -0.035727 0.004165 -0.000134 -0.010007 0.587428 Mulliken charges: 1 1 C 0.206152 2 C 0.126734 3 C 0.126734 4 H 0.119767 5 H 0.141181 6 H 0.141181 7 H 0.143944 8 O -0.507690 9 O -0.507690 10 C -0.118181 11 C -0.118181 12 C -0.148813 13 C -0.280872 14 C -0.280872 15 C -0.148813 16 H 0.130710 17 H 0.130710 18 H 0.129764 19 H 0.141603 20 H 0.141603 21 H 0.129764 22 H 0.150632 23 H 0.150632 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469863 2 C 0.267915 3 C 0.267915 8 O -0.507690 9 O -0.507690 10 C 0.012528 11 C 0.012528 12 C -0.019049 13 C 0.011363 14 C 0.011363 15 C -0.019049 APT charges: 1 1 C 0.840231 2 C 0.439946 3 C 0.439946 4 H -0.105258 5 H -0.066575 6 H -0.066575 7 H -0.075424 8 O -0.690423 9 O -0.690423 10 C -0.029063 11 C -0.029063 12 C 0.045520 13 C 0.072425 14 C 0.072425 15 C 0.045520 16 H 0.006832 17 H 0.006832 18 H -0.046276 19 H -0.039055 20 H -0.039055 21 H -0.046276 22 H -0.023106 23 H -0.023106 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.659549 2 C 0.373371 3 C 0.373371 8 O -0.690423 9 O -0.690423 10 C -0.022231 11 C -0.022231 12 C -0.000756 13 C 0.010265 14 C 0.010265 15 C -0.000756 Electronic spatial extent (au): = 1323.7829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3918 Y= 0.0000 Z= 0.1112 Tot= 1.3963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4550 YY= -66.6843 ZZ= -63.5008 XY= 0.0000 XZ= 2.2594 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4250 YY= -1.8043 ZZ= 1.3792 XY= 0.0000 XZ= 2.2594 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0776 YYY= 0.0000 ZZZ= -2.8457 XYY= -8.7963 XXY= 0.0000 XXZ= 1.6121 XZZ= 5.9677 YZZ= 0.0000 YYZ= -2.2157 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4130 YYYY= -446.1855 ZZZZ= -383.2926 XXXY= 0.0000 XXXZ= 18.3764 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7268 ZZZY= 0.0000 XXYY= -234.1472 XXZZ= -209.5678 YYZZ= -135.8171 XXYZ= 0.0000 YYXZ= 4.1044 ZZXY= 0.0000 N-N= 6.768639547869D+02 E-N=-2.518921007324D+03 KE= 4.960159310231D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151868 29.025960 2 O -19.151863 29.025942 3 O -10.276340 15.888576 4 O -10.237932 15.886699 5 O -10.237748 15.895165 6 O -10.192114 15.895088 7 O -10.192086 15.885739 8 O -10.185277 15.874783 9 O -10.184434 15.888907 10 O -10.182565 15.882782 11 O -10.182382 15.889136 12 O -1.082096 2.272802 13 O -0.991866 2.735884 14 O -0.862655 1.369826 15 O -0.752331 1.585628 16 O -0.749532 1.504877 17 O -0.741179 1.508571 18 O -0.641645 1.710591 19 O -0.618426 1.580710 20 O -0.592224 1.504930 21 O -0.587783 1.481413 22 O -0.527920 1.019468 23 O -0.509602 1.090770 24 O -0.497671 1.537295 25 O -0.485239 1.472806 26 O -0.448400 1.147878 27 O -0.437925 1.530359 28 O -0.433304 1.391350 29 O -0.405290 1.380349 30 O -0.405018 1.341619 31 O -0.394978 1.177364 32 O -0.386036 1.201150 33 O -0.376013 1.489398 34 O -0.351895 1.595637 35 O -0.336024 2.231315 36 O -0.323661 1.653725 37 O -0.307095 1.458059 38 O -0.299914 1.564449 39 O -0.262142 2.081622 40 O -0.261324 1.600487 41 O -0.237762 1.748856 42 V 0.012026 1.420231 43 V 0.081312 0.928736 44 V 0.101555 1.055355 45 V 0.109084 0.991260 46 V 0.130756 1.878093 47 V 0.135957 1.148943 48 V 0.140699 1.552974 49 V 0.144970 1.063401 50 V 0.154705 1.194243 51 V 0.171902 1.350698 52 V 0.173260 1.566487 53 V 0.176147 1.276465 54 V 0.201951 1.733972 55 V 0.205323 1.205641 56 V 0.210609 1.595924 57 V 0.220324 1.669338 58 V 0.223707 1.688262 59 V 0.227625 1.185894 60 V 0.239951 1.565185 61 V 0.246712 1.892400 62 V 0.255256 1.660674 63 V 0.280603 1.671717 64 V 0.317106 2.497723 65 V 0.345329 1.893851 66 V 0.398533 2.187995 67 V 0.422388 2.114246 68 V 0.487705 1.683449 69 V 0.500245 1.875539 70 V 0.516276 1.797648 71 V 0.538517 1.936071 72 V 0.551925 2.648162 73 V 0.555066 2.023327 74 V 0.564239 2.297700 75 V 0.595828 2.315321 76 V 0.595945 2.436802 77 V 0.611349 2.341798 78 V 0.622480 2.206305 79 V 0.635293 2.521513 80 V 0.640685 2.283602 81 V 0.667167 2.360157 82 V 0.675193 2.460812 83 V 0.678740 2.701871 84 V 0.710890 2.371063 85 V 0.711446 2.257873 86 V 0.768198 2.208597 87 V 0.784707 2.153938 88 V 0.807901 2.692799 89 V 0.811040 2.248463 90 V 0.825109 2.395577 91 V 0.831619 2.609946 92 V 0.845358 2.781352 93 V 0.848330 2.795740 94 V 0.852546 2.492049 95 V 0.864635 2.688433 96 V 0.867544 2.607057 97 V 0.880286 2.586223 98 V 0.899097 2.533466 99 V 0.916047 2.689504 100 V 0.920768 2.403056 101 V 0.933905 2.519185 102 V 0.940851 2.863636 103 V 0.948592 2.797782 104 V 0.963695 2.539130 105 V 1.026927 2.599316 106 V 1.031837 2.802052 107 V 1.087909 2.313171 108 V 1.106456 2.872833 109 V 1.112267 3.112573 110 V 1.160209 2.386293 111 V 1.174724 2.557528 112 V 1.198129 2.562652 113 V 1.213626 2.288389 114 V 1.256126 2.482664 115 V 1.304639 2.609468 116 V 1.330257 2.550498 117 V 1.373166 2.938714 118 V 1.392214 2.867707 119 V 1.485059 2.626473 120 V 1.489111 2.678625 121 V 1.532472 2.725964 122 V 1.583429 2.743552 123 V 1.609171 2.759365 124 V 1.626439 2.899250 125 V 1.638758 2.834820 126 V 1.671294 2.897608 127 V 1.699208 2.985462 128 V 1.712332 3.009059 129 V 1.743366 2.988819 130 V 1.766111 3.037285 131 V 1.771586 3.108009 132 V 1.781073 3.047401 133 V 1.835699 3.347831 134 V 1.837347 3.057647 135 V 1.871340 3.326578 136 V 1.905994 3.274067 137 V 1.925604 3.387075 138 V 1.932709 3.290476 139 V 1.996952 3.539459 140 V 2.010715 3.861630 141 V 2.014894 3.693464 142 V 2.021914 3.390843 143 V 2.051569 3.636915 144 V 2.056782 3.503269 145 V 2.072810 3.515886 146 V 2.096545 3.527808 147 V 2.125016 3.542453 148 V 2.129867 3.630636 149 V 2.187532 3.452630 150 V 2.210559 3.741712 151 V 2.216068 3.872561 152 V 2.244314 3.804837 153 V 2.262807 3.674989 154 V 2.310523 3.760546 155 V 2.366518 3.767609 156 V 2.373332 3.814523 157 V 2.391390 3.785654 158 V 2.412184 3.733448 159 V 2.441127 4.009444 160 V 2.462971 3.893171 161 V 2.468322 3.931895 162 V 2.488408 3.944737 163 V 2.544832 3.988387 164 V 2.572710 4.036512 165 V 2.623526 4.312576 166 V 2.670038 4.163141 167 V 2.676460 4.200093 168 V 2.695439 4.183588 169 V 2.706834 4.236213 170 V 2.727072 4.238443 171 V 2.777315 4.474796 172 V 2.820879 4.339597 173 V 2.825696 4.374246 174 V 2.869038 4.648094 175 V 2.898803 4.626007 176 V 2.926869 4.663882 177 V 2.990797 4.591319 178 V 3.155625 5.126500 179 V 4.018325 10.852891 180 V 4.174603 10.154193 181 V 4.214252 10.610177 182 V 4.268143 10.215413 183 V 4.274233 10.388372 184 V 4.414641 10.638595 185 V 4.428138 10.559190 186 V 4.560248 10.555393 187 V 4.564700 10.636769 188 V 4.712877 11.132802 189 V 5.031585 12.108092 Total kinetic energy from orbitals= 4.960159310231D+02 Exact polarizability: 96.202 0.000 87.405 6.491 0.000 78.989 Approx polarizability: 131.458 0.000 142.589 10.746 0.000 114.209 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 --- -8.0561 -0.0009 -0.0003 0.0003 0.9445 5.1191 Low frequencies --- 109.8060 161.1029 236.5093 Diagonal vibrational polarizability: 12.0356888 3.4800208 9.7020957 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 -- 109.8009 161.1017 236.5085 Red. masses -- 5.2669 2.3078 4.1914 Frc consts -- 0.0374 0.0353 0.1381 IR Inten -- 0.0531 7.8310 4.4707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 2 6 -0.02 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 3 6 0.02 -0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 4 1 0.00 0.42 0.00 -0.66 0.00 0.13 0.03 0.00 0.11 5 1 -0.20 -0.09 -0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 6 1 0.20 -0.09 0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 7 1 0.00 0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 8 8 -0.06 0.04 0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 9 8 0.06 0.04 -0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 10 6 0.02 0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 11 6 -0.02 0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 12 6 -0.06 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 13 6 -0.08 -0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 14 6 0.08 -0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 15 6 0.06 -0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 16 1 0.04 0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 17 1 -0.04 0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 18 1 -0.12 -0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 19 1 -0.14 -0.10 -0.11 0.03 0.01 0.00 0.30 0.01 0.02 20 1 0.14 -0.10 0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 21 1 0.12 -0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 22 1 0.13 -0.25 0.04 0.03 0.01 0.01 0.28 0.01 -0.28 23 1 -0.13 -0.25 -0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 4 5 6 A A A Frequencies -- 250.2140 349.9199 367.0303 Red. masses -- 1.8132 2.4548 4.5042 Frc consts -- 0.0669 0.1771 0.3575 IR Inten -- 0.0733 1.3614 0.0500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 2 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 3 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 4 1 0.00 0.03 0.00 0.06 0.00 0.01 0.00 0.04 0.00 5 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 6 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 7 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 8 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 9 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 10 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 11 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 12 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 13 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 14 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 15 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 16 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 17 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 18 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 19 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 20 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 21 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 22 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 23 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 7 8 9 A A A Frequencies -- 397.2828 489.2307 584.4376 Red. masses -- 4.5433 4.1548 4.1207 Frc consts -- 0.4225 0.5859 0.8293 IR Inten -- 0.4103 1.9242 0.3575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.13 0.00 0.06 0.00 0.06 0.00 2 6 0.09 0.09 -0.04 0.02 0.00 0.11 0.09 -0.03 0.00 3 6 -0.09 0.09 0.04 0.02 0.00 0.11 -0.09 -0.03 0.00 4 1 0.00 0.01 0.00 0.02 0.00 0.05 0.00 0.02 0.00 5 1 0.18 0.07 -0.06 0.03 -0.03 0.10 0.10 -0.04 0.00 6 1 -0.18 0.07 0.06 0.03 0.03 0.10 -0.10 -0.04 0.00 7 1 0.00 -0.05 0.00 0.15 0.00 0.16 0.00 -0.04 0.00 8 8 -0.08 0.09 -0.04 0.17 0.01 -0.04 -0.06 0.10 -0.05 9 8 0.08 0.09 0.04 0.17 -0.01 -0.04 0.06 0.10 0.05 10 6 0.14 -0.02 -0.21 -0.20 0.00 -0.08 0.09 -0.13 0.18 11 6 -0.14 -0.02 0.21 -0.20 0.00 -0.08 -0.09 -0.13 -0.18 12 6 -0.10 -0.04 0.10 -0.17 0.02 0.00 -0.19 -0.09 -0.02 13 6 -0.03 -0.16 0.09 0.04 0.00 -0.01 -0.03 0.09 -0.03 14 6 0.03 -0.16 -0.09 0.04 0.00 -0.01 0.03 0.09 0.03 15 6 0.10 -0.04 -0.10 -0.17 -0.02 0.00 0.19 -0.09 0.02 16 1 0.26 0.01 -0.41 -0.13 0.04 -0.16 0.13 0.04 0.35 17 1 -0.26 0.01 0.41 -0.13 -0.04 -0.16 -0.13 0.04 -0.35 18 1 -0.02 -0.04 -0.05 -0.22 0.03 0.00 -0.09 -0.10 0.12 19 1 -0.02 -0.09 0.15 0.23 -0.03 0.24 0.14 0.10 0.23 20 1 0.02 -0.09 -0.15 0.23 0.03 0.24 -0.14 0.10 -0.23 21 1 0.02 -0.04 0.05 -0.22 -0.03 0.00 0.09 -0.10 -0.12 22 1 0.01 -0.17 -0.05 0.19 -0.02 -0.29 -0.10 0.10 0.28 23 1 -0.01 -0.17 0.05 0.19 0.02 -0.29 0.10 0.10 -0.28 10 11 12 A A A Frequencies -- 621.0982 638.8232 717.0488 Red. masses -- 3.7246 5.9237 1.5324 Frc consts -- 0.8466 1.4243 0.4642 IR Inten -- 0.3774 4.0509 37.2632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 2 6 0.05 0.05 -0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 3 6 -0.05 0.05 0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 4 1 0.00 -0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 5 1 0.20 -0.07 -0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 6 1 -0.20 -0.07 0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 7 1 0.00 -0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 8 8 -0.04 0.02 -0.02 -0.02 0.00 0.03 0.01 0.01 0.01 9 8 0.04 0.02 0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 10 6 -0.16 0.06 0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 11 6 0.16 0.06 -0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 12 6 0.02 0.03 0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 13 6 0.01 -0.11 0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 14 6 -0.01 -0.11 -0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 15 6 -0.02 0.03 -0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 16 1 -0.31 -0.02 0.33 0.03 0.19 -0.13 0.30 -0.02 -0.59 17 1 0.31 -0.02 -0.33 0.03 -0.19 -0.13 0.30 0.02 -0.59 18 1 0.02 0.03 -0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 19 1 0.07 -0.09 0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 20 1 -0.07 -0.09 -0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 21 1 -0.02 0.03 0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 22 1 -0.07 -0.04 -0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 23 1 0.07 -0.04 0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 13 14 15 A A A Frequencies -- 743.5894 793.6653 797.2865 Red. masses -- 9.8961 5.1400 3.9067 Frc consts -- 3.2239 1.9076 1.4632 IR Inten -- 0.2161 5.0697 0.0254 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.16 0.00 -0.05 0.00 -0.05 0.00 -0.04 2 6 -0.12 -0.17 0.00 -0.02 0.20 -0.15 -0.03 -0.11 0.18 3 6 -0.12 0.17 0.00 0.02 0.20 0.15 -0.03 0.11 0.18 4 1 0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 5 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 6 1 -0.03 0.05 0.05 0.00 0.16 0.18 -0.17 0.25 0.13 7 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 8 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 9 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 10 6 0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 11 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 12 6 0.04 0.04 -0.01 -0.08 0.11 0.01 0.08 0.20 0.02 13 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 14 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 15 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 16 1 0.02 0.01 0.04 0.15 -0.03 0.06 0.16 0.15 -0.10 17 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.10 18 1 0.16 0.04 -0.07 0.22 0.11 -0.06 0.20 0.20 0.04 19 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 20 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 21 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 22 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 23 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 16 17 18 A A A Frequencies -- 832.7654 835.2348 870.3567 Red. masses -- 1.5247 2.6294 2.1885 Frc consts -- 0.6230 1.0808 0.9768 IR Inten -- 7.4390 4.5565 7.1178 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 0.03 0.00 0.02 2 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 -0.02 0.10 -0.06 3 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 -0.02 -0.10 -0.06 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 0.03 5 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 -0.01 0.28 0.02 6 1 0.01 0.08 0.00 -0.15 -0.24 0.17 -0.01 -0.28 0.02 7 1 0.00 0.00 -0.01 0.00 -0.10 0.00 0.02 0.00 0.00 8 8 0.01 0.00 0.00 -0.03 0.04 -0.03 0.02 0.02 0.01 9 8 0.01 0.00 0.00 0.03 0.04 0.03 0.02 -0.02 0.01 10 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 0.03 0.00 -0.03 11 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 0.03 0.00 -0.03 12 6 0.02 -0.05 -0.02 0.00 0.11 0.03 -0.04 0.03 0.10 13 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 0.03 0.13 -0.08 14 6 0.10 0.05 0.04 0.02 -0.01 0.18 0.03 -0.13 -0.08 15 6 0.02 0.05 -0.02 0.00 0.11 -0.03 -0.04 -0.03 0.10 16 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 -0.07 0.01 0.19 17 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 -0.07 -0.01 0.19 18 1 0.00 -0.05 -0.07 -0.03 0.11 0.14 -0.19 0.02 0.38 19 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 -0.10 0.31 -0.15 20 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 -0.10 -0.31 -0.15 21 1 0.00 0.05 -0.07 0.03 0.11 -0.14 -0.19 -0.02 0.38 22 1 -0.19 0.34 0.34 0.01 -0.16 0.32 -0.11 0.03 0.04 23 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 -0.11 -0.03 0.04 19 20 21 A A A Frequencies -- 952.0716 962.8325 964.1643 Red. masses -- 2.2855 2.4484 1.3991 Frc consts -- 1.2206 1.3373 0.7663 IR Inten -- 16.0667 0.2333 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 0.04 0.00 0.03 0.00 0.00 0.00 2 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.02 -0.01 -0.02 3 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.02 -0.01 0.02 4 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 0.02 0.00 5 1 0.08 0.18 0.19 -0.02 0.02 0.01 0.04 -0.05 -0.03 6 1 -0.08 0.18 -0.19 -0.02 -0.02 0.01 -0.04 -0.05 0.03 7 1 0.00 0.27 0.00 0.04 0.00 0.03 0.00 0.00 0.00 8 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 9 8 0.01 -0.07 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 10 6 -0.07 -0.02 -0.07 0.14 -0.04 0.07 0.09 0.00 -0.07 11 6 0.07 -0.02 0.07 0.14 0.04 0.07 -0.09 0.00 0.07 12 6 -0.08 0.05 0.02 -0.13 0.11 -0.05 0.03 0.01 0.01 13 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 0.04 -0.01 -0.02 14 6 0.05 -0.01 -0.02 0.01 0.08 0.01 -0.04 -0.01 0.02 15 6 0.08 0.05 -0.02 -0.13 -0.11 -0.05 -0.03 0.01 -0.01 16 1 -0.35 -0.21 0.19 0.14 -0.05 0.10 -0.20 0.08 0.62 17 1 0.35 -0.21 -0.19 0.14 0.05 0.10 0.20 0.08 -0.62 18 1 -0.24 0.05 0.02 -0.41 0.12 -0.24 0.10 0.00 0.04 19 1 0.04 0.00 0.17 -0.08 0.07 -0.04 -0.05 -0.02 -0.15 20 1 -0.04 0.00 -0.17 -0.08 -0.07 -0.04 0.05 -0.02 0.15 21 1 0.24 0.05 -0.02 -0.41 -0.12 -0.24 -0.10 0.00 -0.04 22 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 0.03 -0.01 -0.12 23 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 -0.03 -0.01 0.12 22 23 24 A A A Frequencies -- 987.0197 999.5265 1025.0250 Red. masses -- 2.7008 4.8888 4.5646 Frc consts -- 1.5502 2.8777 2.8257 IR Inten -- 37.1996 15.8703 10.7100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 0.25 0.00 0.21 0.00 -0.14 0.00 2 6 0.09 -0.05 0.04 -0.25 -0.09 -0.12 -0.14 -0.09 0.11 3 6 -0.09 -0.05 -0.04 -0.25 0.09 -0.12 0.14 -0.09 -0.11 4 1 0.00 0.13 0.00 0.21 0.00 0.20 0.00 -0.13 0.00 5 1 0.27 -0.01 0.06 -0.33 -0.06 -0.10 -0.30 -0.20 0.07 6 1 -0.27 -0.01 -0.06 -0.33 0.06 -0.10 0.30 -0.20 -0.07 7 1 0.00 0.30 0.00 0.26 0.00 0.25 0.00 -0.30 0.00 8 8 -0.03 -0.08 -0.02 0.05 -0.15 0.01 -0.01 0.09 0.01 9 8 0.03 -0.08 0.02 0.05 0.15 0.01 0.01 0.09 -0.01 10 6 0.06 -0.02 0.11 0.01 0.01 -0.02 0.09 -0.09 0.05 11 6 -0.06 -0.02 -0.11 0.01 -0.01 -0.02 -0.09 -0.09 -0.05 12 6 0.05 0.08 0.04 0.03 -0.01 0.01 -0.04 0.25 0.01 13 6 0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 14 6 -0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 15 6 -0.05 0.08 -0.04 0.03 0.01 0.01 0.04 0.25 -0.01 16 1 0.29 0.11 -0.16 -0.04 -0.04 0.02 0.07 -0.13 0.05 17 1 -0.29 0.11 0.16 -0.04 0.04 0.02 -0.07 -0.13 -0.05 18 1 0.20 0.08 0.12 0.29 -0.02 -0.03 -0.11 0.25 0.14 19 1 -0.08 -0.07 -0.23 0.00 -0.06 -0.03 -0.01 -0.10 0.08 20 1 0.08 -0.07 0.23 0.00 0.06 -0.03 0.01 -0.10 -0.08 21 1 -0.20 0.08 -0.12 0.29 0.02 -0.03 0.11 0.25 -0.14 22 1 0.04 -0.06 -0.21 0.01 -0.07 0.01 -0.02 -0.14 -0.04 23 1 -0.04 -0.06 0.21 0.01 0.07 0.01 0.02 -0.14 0.04 25 26 27 A A A Frequencies -- 1029.9026 1052.1852 1066.5638 Red. masses -- 2.4727 2.1508 3.1726 Frc consts -- 1.5453 1.4029 2.1263 IR Inten -- 8.2153 1.1224 11.0288 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 2 6 0.05 -0.10 -0.01 -0.06 0.05 0.07 0.17 0.04 0.07 3 6 0.05 0.10 -0.01 0.06 0.05 -0.07 -0.17 0.04 -0.07 4 1 -0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 0.11 0.00 5 1 0.12 -0.41 -0.13 -0.09 0.17 0.12 -0.02 0.05 0.06 6 1 0.12 0.41 -0.13 0.09 0.17 -0.12 0.02 0.05 -0.06 7 1 0.02 0.00 0.04 0.00 0.01 0.00 0.00 0.07 0.00 8 8 -0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 0.04 0.07 9 8 -0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 0.04 -0.07 10 6 0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 -0.02 0.02 11 6 0.04 0.01 0.03 0.00 0.04 -0.03 0.04 -0.02 -0.02 12 6 -0.08 -0.05 -0.07 0.01 -0.05 0.17 -0.10 0.00 0.02 13 6 0.01 0.18 0.06 -0.02 -0.02 -0.07 0.12 0.00 -0.01 14 6 0.01 -0.18 0.06 0.02 -0.02 0.07 -0.12 0.00 0.01 15 6 -0.08 0.05 -0.07 -0.01 -0.05 -0.17 0.10 0.00 -0.02 16 1 -0.06 -0.20 -0.06 0.10 0.18 0.05 -0.10 -0.17 -0.11 17 1 -0.06 0.20 -0.06 -0.10 0.18 -0.05 0.10 -0.17 0.11 18 1 -0.05 -0.04 0.00 0.02 -0.06 0.54 -0.35 0.01 0.00 19 1 -0.01 0.36 0.14 0.01 -0.12 -0.09 -0.12 0.06 -0.33 20 1 -0.01 -0.36 0.14 -0.01 -0.12 0.09 0.12 0.06 0.33 21 1 -0.05 0.04 0.00 -0.02 -0.06 -0.54 0.35 0.01 0.00 22 1 -0.03 -0.15 0.10 0.02 -0.11 0.14 0.07 -0.08 -0.30 23 1 -0.03 0.15 0.10 -0.02 -0.11 -0.14 -0.07 -0.08 0.30 28 29 30 A A A Frequencies -- 1092.4707 1117.5198 1137.7144 Red. masses -- 2.8524 2.7873 2.2095 Frc consts -- 2.0058 2.0509 1.6850 IR Inten -- 24.1509 12.2538 132.3999 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.09 0.00 0.07 0.00 0.19 2 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 3 6 0.11 0.13 -0.06 0.15 0.04 0.12 0.08 -0.04 0.02 4 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.41 0.00 0.22 5 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 6 1 0.00 0.18 -0.08 0.13 0.22 0.04 0.02 0.27 -0.11 7 1 0.03 0.00 0.07 0.00 -0.05 0.00 -0.05 0.00 -0.24 8 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.03 -0.09 9 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.03 -0.09 10 6 0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 0.01 -0.01 11 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 12 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 0.02 -0.01 0.01 13 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 14 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 15 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 0.02 0.01 0.01 16 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 0.13 0.26 0.07 17 1 -0.18 0.17 0.05 0.03 -0.08 0.01 0.13 -0.26 0.07 18 1 0.26 -0.04 0.24 -0.40 0.00 0.04 -0.29 -0.01 0.15 19 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.13 -0.06 20 1 -0.02 -0.11 0.08 0.10 0.12 0.27 0.02 0.13 -0.06 21 1 0.26 0.04 0.24 0.40 0.00 -0.04 -0.29 0.01 0.15 22 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 0.01 -0.06 0.06 23 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 31 32 33 A A A Frequencies -- 1154.9546 1169.3624 1190.9468 Red. masses -- 1.2846 1.0803 2.0073 Frc consts -- 1.0096 0.8703 1.6774 IR Inten -- 24.6641 7.9250 111.7079 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 2 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 0.05 0.05 0.04 3 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 0.05 -0.05 0.04 4 1 -0.28 0.00 -0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 5 1 0.04 -0.23 -0.11 0.06 -0.23 -0.10 -0.07 0.18 0.08 6 1 0.04 0.23 -0.11 0.06 0.23 -0.10 -0.07 -0.18 0.08 7 1 0.11 0.00 0.26 0.04 0.00 0.09 0.36 0.00 0.62 8 8 0.02 0.01 0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 9 8 0.02 -0.01 0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 10 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 11 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.01 0.00 12 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 0.02 0.01 -0.02 13 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 15 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.02 16 1 0.22 0.43 0.14 -0.16 -0.30 -0.08 -0.05 -0.10 -0.04 17 1 0.22 -0.43 0.14 -0.16 0.30 -0.08 -0.05 0.10 -0.04 18 1 -0.24 -0.02 0.02 -0.15 0.02 0.32 0.00 0.01 -0.09 19 1 0.00 -0.06 -0.04 -0.01 -0.34 -0.25 0.01 0.05 0.04 20 1 0.00 0.06 -0.04 -0.01 0.34 -0.25 0.01 -0.05 0.04 21 1 -0.24 0.02 0.02 -0.15 -0.02 0.32 0.00 -0.01 -0.09 22 1 0.01 -0.11 0.08 0.01 0.01 0.02 0.00 -0.04 0.03 23 1 0.01 0.11 0.08 0.01 -0.01 0.02 0.00 0.04 0.03 34 35 36 A A A Frequencies -- 1208.3398 1218.8193 1268.6820 Red. masses -- 1.2845 1.0611 1.1825 Frc consts -- 1.1050 0.9288 1.1214 IR Inten -- 3.2413 0.0078 0.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 2 6 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 3 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 4 1 -0.05 0.00 -0.02 0.00 0.69 0.00 0.00 0.01 0.00 5 1 0.06 -0.05 -0.02 -0.02 0.07 0.03 -0.05 -0.15 -0.03 6 1 0.06 0.05 -0.02 0.02 0.07 -0.03 0.05 -0.15 0.03 7 1 0.03 0.00 0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 8 8 0.00 0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 10 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 11 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 0.01 0.01 12 6 0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 13 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 14 6 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 15 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 16 1 0.13 0.21 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 17 1 0.13 -0.21 0.02 0.00 0.00 0.00 0.02 0.02 0.01 18 1 0.20 -0.03 0.31 0.00 0.00 0.04 0.34 -0.01 -0.06 19 1 -0.01 0.02 0.05 -0.01 -0.01 -0.01 -0.04 0.39 0.10 20 1 -0.01 -0.02 0.05 0.01 -0.01 0.01 0.04 0.39 -0.10 21 1 0.20 0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 0.06 22 1 -0.02 0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 0.13 23 1 -0.02 -0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 -0.13 37 38 39 A A A Frequencies -- 1289.1840 1303.4125 1326.1130 Red. masses -- 1.4866 1.6387 1.2615 Frc consts -- 1.4557 1.6402 1.3071 IR Inten -- 2.9718 0.6002 0.2682 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 -0.02 0.00 2 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 3 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 4 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 5 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 0.33 0.26 0.10 6 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 -0.33 0.26 -0.10 7 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 8 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 9 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 10 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.03 0.00 11 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 12 6 0.11 0.02 0.02 -0.02 0.00 0.11 0.08 0.01 0.01 13 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.01 0.01 -0.01 14 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 -0.01 0.01 0.01 15 6 0.11 -0.02 0.02 0.02 0.00 -0.11 -0.08 0.01 -0.01 16 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 0.11 0.13 0.05 17 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 -0.11 0.13 -0.05 18 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 -0.33 0.02 -0.14 19 1 0.03 0.30 0.31 0.03 0.09 0.05 0.00 0.21 0.11 20 1 0.03 -0.30 0.31 -0.03 0.09 -0.05 0.00 0.21 -0.11 21 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 0.33 0.02 0.14 22 1 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.22 0.15 23 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.22 -0.15 40 41 42 A A A Frequencies -- 1338.1465 1348.2236 1372.8682 Red. masses -- 1.3023 1.3191 1.6614 Frc consts -- 1.3739 1.4127 1.8449 IR Inten -- 0.6899 0.0025 0.3831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 3 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 4 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 5 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.19 6 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.19 7 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 8 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 9 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 10 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 11 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 12 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 13 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 14 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 15 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 16 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 17 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 18 1 0.34 0.00 -0.04 0.13 0.00 -0.35 -0.47 -0.04 0.00 19 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 20 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 21 1 -0.34 0.00 0.04 -0.13 0.00 0.35 -0.47 0.04 0.00 22 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.19 23 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.19 43 44 45 A A A Frequencies -- 1379.7431 1394.5642 1397.3710 Red. masses -- 1.2492 1.4845 1.3177 Frc consts -- 1.4012 1.7011 1.5160 IR Inten -- 8.3872 0.2914 1.3976 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 -0.03 0.05 0.00 3 6 -0.06 0.02 0.01 0.06 0.02 -0.02 -0.03 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 -0.18 0.00 0.01 0.00 0.00 5 1 0.57 0.06 0.04 0.51 -0.13 -0.05 0.42 -0.14 -0.09 6 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 0.42 0.14 -0.09 7 1 0.02 0.00 0.03 0.00 -0.21 0.00 0.02 0.00 0.03 8 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 -0.01 0.00 -0.01 9 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.00 -0.01 10 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 -0.01 -0.01 -0.01 11 6 0.00 0.01 0.00 0.07 -0.03 0.04 -0.01 0.01 -0.01 12 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 0.01 0.00 0.08 13 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 0.06 0.01 14 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 -0.06 0.01 15 6 0.02 -0.03 -0.02 0.07 0.01 0.06 0.01 0.00 0.08 16 1 0.00 -0.02 0.00 0.10 0.25 0.05 -0.02 -0.02 0.00 17 1 0.00 0.02 0.00 -0.10 0.25 -0.05 -0.02 0.02 0.00 18 1 -0.03 0.03 0.22 0.12 0.00 0.19 0.08 0.01 -0.43 19 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 -0.03 -0.11 -0.15 20 1 0.02 -0.20 0.21 0.02 -0.08 0.07 -0.03 0.11 -0.15 21 1 -0.03 -0.03 0.22 -0.12 0.00 -0.19 0.08 -0.01 -0.43 22 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 0.01 0.14 -0.19 23 1 0.01 0.13 0.10 0.01 0.10 0.10 0.01 -0.14 -0.19 46 47 48 A A A Frequencies -- 1410.6330 1457.4327 1523.2222 Red. masses -- 1.4996 1.2772 1.0745 Frc consts -- 1.7582 1.5984 1.4688 IR Inten -- 0.5732 9.1648 1.1278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 3 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 5 1 0.35 -0.20 -0.07 0.18 0.08 0.03 0.01 0.00 0.00 6 1 -0.35 -0.20 0.07 -0.18 0.08 -0.03 -0.01 0.00 0.00 7 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 10 6 0.08 0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.08 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 13 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 14 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 15 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 16 1 -0.20 -0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 17 1 0.20 -0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 18 1 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 19 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 -0.32 0.24 -0.28 20 1 0.01 -0.16 0.11 0.00 -0.01 0.01 0.32 0.24 0.28 21 1 0.05 -0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 22 1 0.01 -0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 23 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 49 50 51 A A A Frequencies -- 1540.9818 1589.9150 1688.6633 Red. masses -- 1.0979 1.0941 5.7206 Frc consts -- 1.5361 1.6295 9.6112 IR Inten -- 6.4690 4.8507 1.0674 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 4 1 -0.11 0.00 -0.02 0.70 0.00 0.07 0.00 0.00 0.00 5 1 0.03 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 6 1 0.03 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.00 7 1 -0.02 0.00 -0.11 0.13 0.00 0.67 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 13 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 14 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 17 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 18 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 19 1 0.32 -0.24 0.27 0.05 -0.04 0.05 0.04 0.00 0.05 20 1 0.32 0.24 0.27 0.05 0.04 0.05 0.04 0.00 0.05 21 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 22 1 -0.29 0.26 0.31 -0.05 0.05 0.04 -0.04 0.01 0.06 23 1 -0.29 -0.26 0.31 -0.05 -0.05 0.04 -0.04 -0.01 0.06 52 53 54 A A A Frequencies -- 2985.1651 3066.3809 3070.4570 Red. masses -- 1.0697 1.0608 1.0961 Frc consts -- 5.6160 5.8765 6.0886 IR Inten -- 101.3590 16.4435 88.4469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 5 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 -0.05 0.12 6 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 0.05 0.12 7 1 0.19 0.00 -0.07 0.00 0.00 0.00 0.93 0.00 -0.24 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 19 1 0.00 0.00 0.00 -0.40 -0.17 0.26 0.03 0.01 -0.02 20 1 0.00 0.00 0.00 0.40 -0.17 -0.26 0.03 -0.01 -0.02 21 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 22 1 -0.01 0.00 -0.01 -0.40 -0.16 -0.19 -0.01 0.00 0.00 23 1 -0.01 0.00 -0.01 0.40 -0.16 0.19 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4735 3076.0622 3087.0948 Red. masses -- 1.0872 1.0626 1.0869 Frc consts -- 6.0510 5.9238 6.1031 IR Inten -- 1.6942 33.6734 75.7489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 3 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.01 -0.26 0.64 0.00 -0.02 0.04 0.01 -0.23 0.57 6 1 -0.01 -0.26 -0.64 0.00 0.02 0.04 0.01 0.23 0.57 7 1 0.00 0.00 0.00 -0.06 0.00 0.02 -0.15 0.00 0.04 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 14 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 15 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 19 1 0.06 0.03 -0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 20 1 -0.06 0.03 0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 21 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 22 1 0.06 0.02 0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 23 1 -0.06 0.02 -0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 58 59 60 A A A Frequencies -- 3095.6534 3099.5050 3100.2198 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1315 6.2638 6.1594 IR Inten -- 81.5131 0.1317 5.7450 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 0.01 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.05 0.13 0.00 0.00 0.00 0.00 -0.12 0.29 6 1 0.00 -0.05 -0.13 0.00 0.00 0.00 0.00 0.12 0.29 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 13 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 14 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 0.01 15 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 16 1 -0.04 0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 17 1 0.04 0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 18 1 -0.02 -0.68 -0.01 0.00 0.02 0.00 0.02 0.60 0.01 19 1 -0.05 -0.02 0.03 0.37 0.17 -0.25 0.09 0.04 -0.06 20 1 0.05 -0.02 -0.03 -0.37 0.17 0.25 0.09 -0.04 -0.06 21 1 0.02 -0.68 0.01 0.00 0.02 0.00 0.02 -0.60 0.01 22 1 -0.07 -0.03 -0.04 -0.43 -0.18 -0.22 -0.11 -0.04 -0.05 23 1 0.07 -0.03 0.04 0.43 -0.18 0.22 -0.11 0.04 -0.05 61 62 63 A A A Frequencies -- 3118.9200 3183.1479 3205.4373 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3377 6.4812 6.6692 IR Inten -- 41.3897 8.3786 31.6199 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 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 6 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 11 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 17 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 18 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 19 1 -0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 22 1 -0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.359631528.063311667.53919 X 0.99994 0.00000 0.01115 Y 0.00000 1.00000 0.00000 Z -0.01115 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01117 1.18106 1.08228 Zero-point vibrational energy 525851.4 (Joules/Mol) 125.68150 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.98 231.79 340.28 360.00 503.46 (Kelvin) 528.07 571.60 703.89 840.87 893.62 919.12 1031.67 1069.86 1141.91 1147.12 1198.16 1201.72 1252.25 1369.82 1385.30 1387.22 1420.10 1438.09 1474.78 1481.80 1513.86 1534.55 1571.82 1607.86 1636.92 1661.72 1682.45 1713.50 1738.53 1753.61 1825.35 1854.85 1875.32 1907.98 1925.29 1939.79 1975.25 1985.14 2006.46 2010.50 2029.58 2096.92 2191.57 2217.13 2287.53 2429.61 4294.98 4411.83 4417.70 4422.04 4425.76 4441.64 4453.95 4459.49 4460.52 4487.42 4579.83 4611.90 Zero-point correction= 0.200286 (Hartree/Particle) Thermal correction to Energy= 0.208328 Thermal correction to Enthalpy= 0.209272 Thermal correction to Gibbs Free Energy= 0.167573 Sum of electronic and zero-point Energies= -500.384594 Sum of electronic and thermal Energies= -500.376552 Sum of electronic and thermal Enthalpies= -500.375608 Sum of electronic and thermal Free Energies= -500.417307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.728 33.758 87.763 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.950 27.796 17.579 Vibration 1 0.606 1.941 3.272 Vibration 2 0.622 1.890 2.537 Vibration 3 0.655 1.785 1.829 Vibration 4 0.663 1.762 1.729 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.092 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.835050D-77 -77.078288 -177.479316 Total V=0 0.111373D+16 15.046780 34.646491 Vib (Bot) 0.209264D-90 -90.679305 -208.796817 Vib (Bot) 1 0.186538D+01 0.270767 0.623465 Vib (Bot) 2 0.125447D+01 0.098460 0.226711 Vib (Bot) 3 0.830376D+00 -0.080725 -0.185877 Vib (Bot) 4 0.779940D+00 -0.107939 -0.248538 Vib (Bot) 5 0.527290D+00 -0.277951 -0.640005 Vib (Bot) 6 0.497036D+00 -0.303612 -0.699094 Vib (Bot) 7 0.449529D+00 -0.347242 -0.799555 Vib (Bot) 8 0.339139D+00 -0.469622 -1.081345 Vib (Bot) 9 0.259573D+00 -0.585740 -1.348716 Vib (V=0) 0.279101D+02 1.445762 3.328990 Vib (V=0) 1 0.243123D+01 0.385826 0.888397 Vib (V=0) 2 0.185044D+01 0.267275 0.615424 Vib (V=0) 3 0.146929D+01 0.167108 0.384780 Vib (V=0) 4 0.142645D+01 0.154256 0.355188 Vib (V=0) 5 0.122666D+01 0.088724 0.204295 Vib (V=0) 6 0.120501D+01 0.080992 0.186491 Vib (V=0) 7 0.117237D+01 0.069063 0.159024 Vib (V=0) 8 0.110416D+01 0.043034 0.099089 Vib (V=0) 9 0.106336D+01 0.026682 0.061437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541300D+06 5.733438 13.201730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116893 0.000000012 -0.000243676 2 6 0.000140941 -0.000017735 -0.000059377 3 6 0.000140946 0.000017734 -0.000059381 4 1 0.000014925 -0.000000001 -0.000001783 5 1 -0.000078359 -0.000001429 0.000022383 6 1 -0.000078360 0.000001429 0.000022383 7 1 0.000009446 0.000000000 0.000031207 8 8 -0.000167223 -0.000140503 0.000102596 9 8 -0.000167213 0.000140492 0.000102589 10 6 0.000008415 -0.000031261 -0.000010736 11 6 0.000008415 0.000031262 -0.000010737 12 6 0.000004308 0.000019597 0.000037905 13 6 -0.000000750 0.000025139 0.000029382 14 6 -0.000000749 -0.000025139 0.000029380 15 6 0.000004307 -0.000019596 0.000037903 16 1 0.000007763 0.000002910 0.000000173 17 1 0.000007762 -0.000002911 0.000000174 18 1 0.000000732 -0.000024867 0.000000606 19 1 0.000000686 0.000002452 -0.000005682 20 1 0.000000685 -0.000002452 -0.000005682 21 1 0.000000732 0.000024867 0.000000606 22 1 0.000012848 0.000001296 -0.000010116 23 1 0.000012848 -0.000001296 -0.000010116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243676 RMS 0.000061676 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169605 RMS 0.000026866 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 --- 0.00337 0.00352 0.00384 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02451 0.02764 0.03440 Eigenvalues --- 0.03853 0.04036 0.04109 0.04339 0.04517 Eigenvalues --- 0.04586 0.04917 0.05682 0.06114 0.06571 Eigenvalues --- 0.06857 0.06870 0.07967 0.08251 0.08574 Eigenvalues --- 0.08623 0.08874 0.09556 0.09872 0.10192 Eigenvalues --- 0.10736 0.11119 0.11238 0.11533 0.12611 Eigenvalues --- 0.17426 0.18019 0.19614 0.19856 0.22188 Eigenvalues --- 0.23013 0.23864 0.24777 0.25540 0.26838 Eigenvalues --- 0.27096 0.29632 0.30020 0.31775 0.32110 Eigenvalues --- 0.33356 0.33483 0.33689 0.33884 0.33932 Eigenvalues --- 0.34030 0.34179 0.34439 0.35089 0.35944 Eigenvalues --- 0.36040 0.39412 0.53349 Angle between quadratic step and forces= 53.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020755 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08335 0.00000 0.00000 0.00010 0.00010 2.08345 R2 2.07263 -0.00002 0.00000 0.00000 0.00000 2.07263 R3 2.66998 -0.00017 0.00000 -0.00062 -0.00062 2.66936 R4 2.66998 -0.00017 0.00000 -0.00062 -0.00062 2.66936 R5 2.93812 0.00000 0.00000 0.00010 0.00010 2.93822 R6 2.06805 -0.00002 0.00000 -0.00010 -0.00010 2.06795 R7 2.69811 0.00008 0.00000 0.00043 0.00043 2.69854 R8 2.93141 0.00005 0.00000 0.00004 0.00004 2.93146 R9 2.06805 -0.00002 0.00000 -0.00010 -0.00010 2.06795 R10 2.69811 0.00008 0.00000 0.00043 0.00043 2.69854 R11 2.93141 0.00005 0.00000 0.00004 0.00004 2.93146 R12 2.53133 0.00003 0.00000 0.00005 0.00005 2.53139 R13 2.86192 0.00002 0.00000 0.00008 0.00008 2.86200 R14 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R15 2.86192 0.00002 0.00000 0.00008 0.00008 2.86200 R16 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R17 2.93683 0.00001 0.00000 0.00004 0.00004 2.93687 R18 2.06754 -0.00002 0.00000 -0.00008 -0.00008 2.06746 R19 2.93744 0.00001 0.00000 0.00008 0.00008 2.93752 R20 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R21 2.06897 -0.00001 0.00000 -0.00005 -0.00005 2.06892 R22 2.93683 0.00001 0.00000 0.00004 0.00004 2.93687 R23 2.06839 0.00000 0.00000 -0.00001 -0.00001 2.06838 R24 2.06897 -0.00001 0.00000 -0.00005 -0.00005 2.06892 R25 2.06754 -0.00002 0.00000 -0.00008 -0.00008 2.06746 A1 1.90989 -0.00001 0.00000 -0.00031 -0.00031 1.90958 A2 1.92847 -0.00003 0.00000 -0.00010 -0.00010 1.92838 A3 1.92847 -0.00003 0.00000 -0.00010 -0.00010 1.92838 A4 1.90326 0.00000 0.00000 0.00016 0.00016 1.90341 A5 1.90326 0.00000 0.00000 0.00016 0.00016 1.90341 A6 1.89008 0.00006 0.00000 0.00019 0.00019 1.89027 A7 1.95284 0.00001 0.00000 0.00018 0.00018 1.95302 A8 1.83133 -0.00004 0.00000 -0.00019 -0.00019 1.83113 A9 1.91143 0.00000 0.00000 -0.00001 -0.00001 1.91142 A10 1.86996 -0.00003 0.00000 -0.00064 -0.00064 1.86932 A11 1.90980 0.00002 0.00000 0.00050 0.00050 1.91030 A12 1.98812 0.00004 0.00000 0.00013 0.00013 1.98825 A13 1.95284 0.00001 0.00000 0.00018 0.00018 1.95302 A14 1.83133 -0.00004 0.00000 -0.00019 -0.00019 1.83113 A15 1.91143 0.00000 0.00000 -0.00001 -0.00001 1.91142 A16 1.86996 -0.00003 0.00000 -0.00064 -0.00064 1.86932 A17 1.90980 0.00002 0.00000 0.00050 0.00050 1.91030 A18 1.98812 0.00004 0.00000 0.00013 0.00013 1.98825 A19 1.90399 0.00001 0.00000 0.00001 0.00001 1.90401 A20 1.90399 0.00001 0.00000 0.00001 0.00001 1.90401 A21 1.99684 -0.00001 0.00000 -0.00001 -0.00001 1.99683 A22 2.16229 0.00000 0.00000 -0.00004 -0.00004 2.16225 A23 2.12396 0.00001 0.00000 0.00005 0.00005 2.12401 A24 1.99684 -0.00001 0.00000 -0.00001 -0.00001 1.99683 A25 2.16229 0.00000 0.00000 -0.00004 -0.00004 2.16225 A26 2.12396 0.00001 0.00000 0.00005 0.00005 2.12401 A27 1.85616 -0.00001 0.00000 -0.00005 -0.00005 1.85611 A28 1.89983 0.00002 0.00000 0.00011 0.00011 1.89995 A29 1.91860 0.00000 0.00000 0.00002 0.00002 1.91862 A30 1.88609 0.00000 0.00000 -0.00003 -0.00003 1.88607 A31 1.96773 0.00000 0.00000 -0.00003 -0.00003 1.96770 A32 1.93276 -0.00001 0.00000 -0.00003 -0.00003 1.93273 A33 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A34 1.90216 0.00000 0.00000 -0.00008 -0.00008 1.90208 A35 1.90253 0.00000 0.00000 -0.00003 -0.00003 1.90250 A36 1.93626 0.00001 0.00000 0.00003 0.00003 1.93630 A37 1.94453 0.00000 0.00000 0.00003 0.00003 1.94456 A38 1.86641 0.00000 0.00000 0.00005 0.00005 1.86646 A39 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A40 1.93626 0.00001 0.00000 0.00003 0.00003 1.93630 A41 1.94453 0.00000 0.00000 0.00003 0.00003 1.94456 A42 1.90216 0.00000 0.00000 -0.00008 -0.00008 1.90208 A43 1.90253 0.00000 0.00000 -0.00003 -0.00003 1.90250 A44 1.86641 0.00000 0.00000 0.00005 0.00005 1.86646 A45 1.85616 -0.00001 0.00000 -0.00005 -0.00005 1.85611 A46 1.89983 0.00002 0.00000 0.00011 0.00011 1.89995 A47 1.91860 0.00000 0.00000 0.00002 0.00002 1.91862 A48 1.88609 0.00000 0.00000 -0.00003 -0.00003 1.88607 A49 1.96773 0.00000 0.00000 -0.00003 -0.00003 1.96770 A50 1.93276 -0.00001 0.00000 -0.00003 -0.00003 1.93273 D1 1.77915 0.00000 0.00000 -0.00052 -0.00052 1.77863 D2 -2.40418 -0.00003 0.00000 -0.00086 -0.00086 -2.40504 D3 -0.33523 0.00001 0.00000 -0.00047 -0.00047 -0.33570 D4 -1.77915 0.00000 0.00000 0.00052 0.00052 -1.77863 D5 2.40418 0.00003 0.00000 0.00086 0.00086 2.40504 D6 0.33523 -0.00001 0.00000 0.00047 0.00047 0.33570 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02175 -0.00005 0.00000 -0.00078 -0.00078 2.02097 D9 -2.12075 -0.00003 0.00000 -0.00074 -0.00074 -2.12149 D10 -2.02175 0.00005 0.00000 0.00078 0.00078 -2.02097 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14068 0.00002 0.00000 0.00004 0.00004 2.14072 D13 2.12075 0.00003 0.00000 0.00074 0.00074 2.12149 D14 -2.14068 -0.00002 0.00000 -0.00004 -0.00004 -2.14072 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.20077 0.00001 0.00000 -0.00023 -0.00023 -0.20100 D17 -2.27907 0.00003 0.00000 -0.00004 -0.00004 -2.27911 D18 1.88949 0.00001 0.00000 -0.00030 -0.00030 1.88918 D19 -0.97529 -0.00001 0.00000 -0.00005 -0.00005 -0.97534 D20 1.05295 -0.00001 0.00000 -0.00005 -0.00005 1.05290 D21 -3.11048 -0.00001 0.00000 0.00000 0.00000 -3.11048 D22 1.17118 0.00001 0.00000 0.00049 0.00049 1.17167 D23 -3.08376 0.00001 0.00000 0.00049 0.00049 -3.08327 D24 -0.96401 0.00001 0.00000 0.00055 0.00055 -0.96346 D25 -3.01970 0.00001 0.00000 0.00012 0.00012 -3.01958 D26 -0.99146 0.00002 0.00000 0.00012 0.00012 -0.99134 D27 1.12829 0.00002 0.00000 0.00017 0.00017 1.12847 D28 0.20077 -0.00001 0.00000 0.00023 0.00023 0.20100 D29 2.27907 -0.00003 0.00000 0.00004 0.00004 2.27911 D30 -1.88949 -0.00001 0.00000 0.00030 0.00030 -1.88918 D31 0.97529 0.00001 0.00000 0.00005 0.00005 0.97534 D32 -1.05295 0.00001 0.00000 0.00005 0.00005 -1.05290 D33 3.11048 0.00001 0.00000 0.00000 0.00000 3.11048 D34 -1.17118 -0.00001 0.00000 -0.00049 -0.00049 -1.17167 D35 3.08376 -0.00001 0.00000 -0.00049 -0.00049 3.08327 D36 0.96401 -0.00001 0.00000 -0.00055 -0.00055 0.96346 D37 3.01970 -0.00001 0.00000 -0.00012 -0.00012 3.01958 D38 0.99146 -0.00002 0.00000 -0.00012 -0.00012 0.99134 D39 -1.12829 -0.00002 0.00000 -0.00017 -0.00017 -1.12847 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.12646 -0.00001 0.00000 -0.00017 -0.00017 3.12629 D42 -3.12646 0.00001 0.00000 0.00017 0.00017 -3.12629 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.02922 0.00001 0.00000 0.00006 0.00006 1.02928 D45 -1.00823 -0.00001 0.00000 -0.00004 -0.00004 -1.00827 D46 3.13301 0.00001 0.00000 0.00003 0.00003 3.13305 D47 -2.12713 0.00001 0.00000 -0.00011 -0.00011 -2.12724 D48 2.11860 -0.00001 0.00000 -0.00021 -0.00021 2.11840 D49 -0.02334 0.00000 0.00000 -0.00014 -0.00014 -0.02348 D50 -1.02922 -0.00001 0.00000 -0.00006 -0.00006 -1.02928 D51 1.00823 0.00001 0.00000 0.00004 0.00004 1.00827 D52 -3.13301 -0.00001 0.00000 -0.00003 -0.00003 -3.13305 D53 2.12713 -0.00001 0.00000 0.00011 0.00011 2.12724 D54 -2.11860 0.00001 0.00000 0.00021 0.00021 -2.11840 D55 0.02334 0.00000 0.00000 0.00014 0.00014 0.02348 D56 1.05262 -0.00001 0.00000 -0.00005 -0.00005 1.05257 D57 -3.10981 0.00000 0.00000 -0.00007 -0.00007 -3.10988 D58 -1.07855 -0.00001 0.00000 -0.00006 -0.00006 -1.07861 D59 -0.95632 -0.00001 0.00000 -0.00004 -0.00004 -0.95636 D60 1.16443 0.00000 0.00000 -0.00005 -0.00005 1.16438 D61 -3.08749 0.00000 0.00000 -0.00005 -0.00005 -3.08754 D62 -3.11948 -0.00001 0.00000 0.00004 0.00004 -3.11944 D63 -0.99872 0.00000 0.00000 0.00002 0.00002 -0.99870 D64 1.03254 0.00000 0.00000 0.00002 0.00002 1.03256 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10007 0.00000 0.00000 -0.00009 -0.00009 2.09998 D67 -2.10582 0.00001 0.00000 0.00002 0.00002 -2.10580 D68 -2.10007 0.00000 0.00000 0.00009 0.00009 -2.09998 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.07730 0.00000 0.00000 0.00011 0.00011 2.07740 D71 2.10582 -0.00001 0.00000 -0.00002 -0.00002 2.10580 D72 -2.07730 0.00000 0.00000 -0.00011 -0.00011 -2.07740 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.05262 0.00001 0.00000 0.00005 0.00005 -1.05257 D75 0.95632 0.00001 0.00000 0.00004 0.00004 0.95636 D76 3.11948 0.00001 0.00000 -0.00004 -0.00004 3.11944 D77 3.10981 0.00000 0.00000 0.00007 0.00007 3.10988 D78 -1.16443 0.00000 0.00000 0.00005 0.00005 -1.16438 D79 0.99872 0.00000 0.00000 -0.00002 -0.00002 0.99870 D80 1.07855 0.00001 0.00000 0.00006 0.00006 1.07861 D81 3.08749 0.00000 0.00000 0.00005 0.00005 3.08754 D82 -1.03254 0.00000 0.00000 -0.00002 -0.00002 -1.03256 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001008 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-3.154472D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1025 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4129 -DE/DX = -0.0002 ! ! R4 R(1,9) 1.4129 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5548 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4278 -DE/DX = 0.0001 ! ! R8 R(2,15) 1.5512 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4278 -DE/DX = 0.0001 ! ! R11 R(3,12) 1.5512 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3395 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5145 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0869 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5145 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0869 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5541 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5544 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0945 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0949 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5541 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0945 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0949 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.4287 -DE/DX = 0.0 ! ! A2 A(4,1,8) 110.4933 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.4933 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.0485 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.0485 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.2936 -DE/DX = 0.0001 ! ! A7 A(3,2,5) 111.8896 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9272 -DE/DX = 0.0 ! ! A9 A(3,2,15) 109.517 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.141 -DE/DX = 0.0 ! ! A11 A(5,2,15) 109.4234 -DE/DX = 0.0 ! ! A12 A(9,2,15) 113.9109 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.8896 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9272 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.517 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.141 -DE/DX = 0.0 ! ! A17 A(6,3,12) 109.4234 -DE/DX = 0.0 ! ! A18 A(8,3,12) 113.9109 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.0909 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.0909 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.4103 -DE/DX = 0.0 ! ! A22 A(11,10,16) 123.8901 -DE/DX = 0.0 ! ! A23 A(15,10,16) 121.6938 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.4103 -DE/DX = 0.0 ! ! A25 A(10,11,17) 123.8901 -DE/DX = 0.0 ! ! A26 A(12,11,17) 121.6938 -DE/DX = 0.0 ! ! A27 A(3,12,11) 106.3501 -DE/DX = 0.0 ! ! A28 A(3,12,13) 108.8524 -DE/DX = 0.0 ! ! A29 A(3,12,18) 109.9274 -DE/DX = 0.0 ! ! A30 A(11,12,13) 108.0651 -DE/DX = 0.0 ! ! A31 A(11,12,18) 112.7428 -DE/DX = 0.0 ! ! A32 A(13,12,18) 110.7387 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.4866 -DE/DX = 0.0 ! ! A34 A(12,13,19) 108.9857 -DE/DX = 0.0 ! ! A35 A(12,13,23) 109.0069 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9397 -DE/DX = 0.0 ! ! A37 A(14,13,23) 111.4135 -DE/DX = 0.0 ! ! A38 A(19,13,23) 106.9373 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.4866 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9397 -DE/DX = 0.0 ! ! A41 A(13,14,22) 111.4135 -DE/DX = 0.0 ! ! A42 A(15,14,20) 108.9857 -DE/DX = 0.0 ! ! A43 A(15,14,22) 109.0069 -DE/DX = 0.0 ! ! A44 A(20,14,22) 106.9373 -DE/DX = 0.0 ! ! A45 A(2,15,10) 106.3501 -DE/DX = 0.0 ! ! A46 A(2,15,14) 108.8524 -DE/DX = 0.0 ! ! A47 A(2,15,21) 109.9274 -DE/DX = 0.0 ! ! A48 A(10,15,14) 108.0651 -DE/DX = 0.0 ! ! A49 A(10,15,21) 112.7428 -DE/DX = 0.0 ! ! A50 A(14,15,21) 110.7387 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 101.9376 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.7492 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -19.2074 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -101.9376 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.7492 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 19.2074 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 115.838 -DE/DX = -0.0001 ! ! D9 D(5,2,3,12) -121.5099 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -115.838 -DE/DX = 0.0001 ! ! D11 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 122.6521 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 121.5099 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -122.6521 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -11.5032 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -130.581 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 108.2597 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) -55.8802 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) 60.3294 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) -178.2176 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) 67.1037 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) -176.6867 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -55.2337 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -173.0162 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -56.8066 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 64.6464 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 11.5032 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 130.581 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -108.2597 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) 55.8802 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) -60.3294 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) 178.2176 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) -67.1037 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) 176.6867 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 55.2337 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 173.0162 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 56.8066 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -64.6464 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 179.1332 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -179.1332 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D44 D(11,10,15,2) 58.97 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) -57.7674 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) 179.5083 -DE/DX = 0.0 ! ! D47 D(16,10,15,2) -121.8757 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) 121.387 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -1.3373 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) -58.97 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) 57.7674 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) -179.5083 -DE/DX = 0.0 ! ! D53 D(17,11,12,3) 121.8757 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) -121.387 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 1.3373 -DE/DX = 0.0 ! ! D56 D(3,12,13,14) 60.3105 -DE/DX = 0.0 ! ! D57 D(3,12,13,19) -178.1791 -DE/DX = 0.0 ! ! D58 D(3,12,13,23) -61.7965 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) -54.7933 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 66.7171 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -176.9003 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -178.7328 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -57.2225 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 59.1601 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.3252 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.6544 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -120.3252 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 119.0204 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.6544 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -119.0204 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0 -DE/DX = 0.0 ! ! D74 D(13,14,15,2) -60.3105 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) 54.7933 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 178.7328 -DE/DX = 0.0 ! ! D77 D(20,14,15,2) 178.1791 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -66.7171 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 57.2225 -DE/DX = 0.0 ! ! D80 D(22,14,15,2) 61.7965 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 176.9003 -DE/DX = 0.0 ! ! 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SOPHOCLES Job cpu time: 0 days 0 hours 10 minutes 11.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:59:52 2018.