Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8388. 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 20-Feb-2018 ****************************************** %chk=H:\3rd year lab\Comp\Exercise 2\Exo\Second Attempt\ProdOPt3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-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 2.50774 0.69659 0. C 2.50767 3.28751 0.00026 C 2.40865 1.21478 1.46162 H 1.4985 0.81563 1.91911 H 3.25297 0.82356 2.03621 C 2.40861 2.76902 1.46177 H 1.49844 3.16803 1.91936 H 3.2529 3.16018 2.03645 H 2.53209 4.38039 -0.02243 H 2.53221 -0.39628 -0.02291 C 1.28277 2.76938 -0.79788 H 1.31148 3.17658 -1.81311 C 1.28278 1.21482 -0.79799 H 1.31141 0.80778 -1.8133 C 3.72973 2.66178 -0.63892 H 4.5354 3.26682 -1.0444 C 3.72976 1.32251 -0.63906 H 4.53545 0.7176 -1.04467 O 0.02524 3.13708 -0.22938 O 0.02533 0.847 -0.2294 C -0.57928 1.99202 0.33583 H -1.64859 1.992 0.09016 H -0.45737 1.99199 1.43214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5539 estimate D2E/DX2 ! ! R2 R(1,10) 1.0934 estimate D2E/DX2 ! ! R3 R(1,13) 1.5511 estimate D2E/DX2 ! ! R4 R(1,17) 1.5144 estimate D2E/DX2 ! ! R5 R(2,6) 1.5539 estimate D2E/DX2 ! ! R6 R(2,9) 1.0934 estimate D2E/DX2 ! ! R7 R(2,11) 1.5511 estimate D2E/DX2 ! ! R8 R(2,15) 1.5144 estimate D2E/DX2 ! ! R9 R(3,4) 1.0941 estimate D2E/DX2 ! ! R10 R(3,5) 1.0937 estimate D2E/DX2 ! ! R11 R(3,6) 1.5542 estimate D2E/DX2 ! ! R12 R(6,7) 1.0941 estimate D2E/DX2 ! ! R13 R(6,8) 1.0937 estimate D2E/DX2 ! ! R14 R(11,12) 1.0942 estimate D2E/DX2 ! ! R15 R(11,13) 1.5546 estimate D2E/DX2 ! ! R16 R(11,19) 1.4282 estimate D2E/DX2 ! ! R17 R(13,14) 1.0942 estimate D2E/DX2 ! ! R18 R(13,20) 1.4282 estimate D2E/DX2 ! ! R19 R(15,16) 1.0861 estimate D2E/DX2 ! ! R20 R(15,17) 1.3393 estimate D2E/DX2 ! ! R21 R(17,18) 1.0861 estimate D2E/DX2 ! ! R22 R(19,21) 1.4128 estimate D2E/DX2 ! ! R23 R(20,21) 1.4128 estimate D2E/DX2 ! ! R24 R(21,22) 1.0972 estimate D2E/DX2 ! ! R25 R(21,23) 1.1031 estimate D2E/DX2 ! ! A1 A(3,1,10) 110.7598 estimate D2E/DX2 ! ! A2 A(3,1,13) 108.7924 estimate D2E/DX2 ! ! A3 A(3,1,17) 108.0919 estimate D2E/DX2 ! ! A4 A(10,1,13) 109.9285 estimate D2E/DX2 ! ! A5 A(10,1,17) 112.7185 estimate D2E/DX2 ! ! A6 A(13,1,17) 106.3838 estimate D2E/DX2 ! ! A7 A(6,2,9) 110.7602 estimate D2E/DX2 ! ! A8 A(6,2,11) 108.7941 estimate D2E/DX2 ! ! A9 A(6,2,15) 108.092 estimate D2E/DX2 ! ! A10 A(9,2,11) 109.9282 estimate D2E/DX2 ! ! A11 A(9,2,15) 112.7183 estimate D2E/DX2 ! ! A12 A(11,2,15) 106.3823 estimate D2E/DX2 ! ! A13 A(1,3,4) 108.9477 estimate D2E/DX2 ! ! A14 A(1,3,5) 109.0061 estimate D2E/DX2 ! ! A15 A(1,3,6) 109.4854 estimate D2E/DX2 ! ! A16 A(4,3,5) 106.9793 estimate D2E/DX2 ! ! A17 A(4,3,6) 111.393 estimate D2E/DX2 ! ! A18 A(5,3,6) 110.9583 estimate D2E/DX2 ! ! A19 A(2,6,3) 109.4856 estimate D2E/DX2 ! ! A20 A(2,6,7) 108.9485 estimate D2E/DX2 ! ! A21 A(2,6,8) 109.0059 estimate D2E/DX2 ! ! A22 A(3,6,7) 111.3931 estimate D2E/DX2 ! ! A23 A(3,6,8) 110.9584 estimate D2E/DX2 ! ! A24 A(7,6,8) 106.9783 estimate D2E/DX2 ! ! A25 A(2,11,12) 109.4139 estimate D2E/DX2 ! ! A26 A(2,11,13) 109.5163 estimate D2E/DX2 ! ! A27 A(2,11,19) 113.8604 estimate D2E/DX2 ! ! A28 A(12,11,13) 111.843 estimate D2E/DX2 ! ! A29 A(12,11,19) 107.2539 estimate D2E/DX2 ! ! A30 A(13,11,19) 104.9213 estimate D2E/DX2 ! ! A31 A(1,13,11) 109.5163 estimate D2E/DX2 ! ! A32 A(1,13,14) 109.4158 estimate D2E/DX2 ! ! A33 A(1,13,20) 113.8572 estimate D2E/DX2 ! ! A34 A(11,13,14) 111.8423 estimate D2E/DX2 ! ! A35 A(11,13,20) 104.9219 estimate D2E/DX2 ! ! A36 A(14,13,20) 107.2552 estimate D2E/DX2 ! ! A37 A(2,15,16) 121.735 estimate D2E/DX2 ! ! A38 A(2,15,17) 114.4084 estimate D2E/DX2 ! ! A39 A(16,15,17) 123.8504 estimate D2E/DX2 ! ! A40 A(1,17,15) 114.4085 estimate D2E/DX2 ! ! A41 A(1,17,18) 121.735 estimate D2E/DX2 ! ! A42 A(15,17,18) 123.8503 estimate D2E/DX2 ! ! A43 A(11,19,21) 109.1066 estimate D2E/DX2 ! ! A44 A(13,20,21) 109.1065 estimate D2E/DX2 ! ! A45 A(19,21,20) 108.2817 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.1144 estimate D2E/DX2 ! ! A47 A(19,21,23) 110.5083 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.1156 estimate D2E/DX2 ! ! A49 A(20,21,23) 110.506 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.2835 estimate D2E/DX2 ! ! D1 D(10,1,3,4) -59.2369 estimate D2E/DX2 ! ! D2 D(10,1,3,5) 57.1743 estimate D2E/DX2 ! ! D3 D(10,1,3,6) 178.7196 estimate D2E/DX2 ! ! D4 D(13,1,3,4) 61.6955 estimate D2E/DX2 ! ! D5 D(13,1,3,5) 178.1067 estimate D2E/DX2 ! ! D6 D(13,1,3,6) -60.348 estimate D2E/DX2 ! ! D7 D(17,1,3,4) 176.8221 estimate D2E/DX2 ! ! D8 D(17,1,3,5) -66.7668 estimate D2E/DX2 ! ! D9 D(17,1,3,6) 54.7786 estimate D2E/DX2 ! ! D10 D(3,1,13,11) 60.3693 estimate D2E/DX2 ! ! D11 D(3,1,13,14) -176.7112 estimate D2E/DX2 ! ! D12 D(3,1,13,20) -56.7261 estimate D2E/DX2 ! ! D13 D(10,1,13,11) -178.1891 estimate D2E/DX2 ! ! D14 D(10,1,13,14) -55.2695 estimate D2E/DX2 ! ! D15 D(10,1,13,20) 64.7156 estimate D2E/DX2 ! ! D16 D(17,1,13,11) -55.8597 estimate D2E/DX2 ! ! D17 D(17,1,13,14) 67.0599 estimate D2E/DX2 ! ! D18 D(17,1,13,20) -172.955 estimate D2E/DX2 ! ! D19 D(3,1,17,15) -57.7498 estimate D2E/DX2 ! ! D20 D(3,1,17,18) 121.3804 estimate D2E/DX2 ! ! D21 D(10,1,17,15) 179.496 estimate D2E/DX2 ! ! D22 D(10,1,17,18) -1.3738 estimate D2E/DX2 ! ! D23 D(13,1,17,15) 58.9483 estimate D2E/DX2 ! ! D24 D(13,1,17,18) -121.9214 estimate D2E/DX2 ! ! D25 D(9,2,6,3) -178.7194 estimate D2E/DX2 ! ! D26 D(9,2,6,7) 59.2364 estimate D2E/DX2 ! ! D27 D(9,2,6,8) -57.174 estimate D2E/DX2 ! ! D28 D(11,2,6,3) 60.3473 estimate D2E/DX2 ! ! D29 D(11,2,6,7) -61.697 estimate D2E/DX2 ! ! D30 D(11,2,6,8) -178.1073 estimate D2E/DX2 ! ! D31 D(15,2,6,3) -54.7783 estimate D2E/DX2 ! ! D32 D(15,2,6,7) -176.8226 estimate D2E/DX2 ! ! D33 D(15,2,6,8) 66.7671 estimate D2E/DX2 ! ! D34 D(6,2,11,12) 176.7165 estimate D2E/DX2 ! ! D35 D(6,2,11,13) -60.3643 estimate D2E/DX2 ! ! D36 D(6,2,11,19) 56.7322 estimate D2E/DX2 ! ! D37 D(9,2,11,12) 55.2735 estimate D2E/DX2 ! ! D38 D(9,2,11,13) 178.1927 estimate D2E/DX2 ! ! D39 D(9,2,11,19) -64.7108 estimate D2E/DX2 ! ! D40 D(15,2,11,12) -67.0545 estimate D2E/DX2 ! ! D41 D(15,2,11,13) 55.8647 estimate D2E/DX2 ! ! D42 D(15,2,11,19) 172.9612 estimate D2E/DX2 ! ! D43 D(6,2,15,16) -121.3796 estimate D2E/DX2 ! ! D44 D(6,2,15,17) 57.7502 estimate D2E/DX2 ! ! D45 D(9,2,15,16) 1.3749 estimate D2E/DX2 ! ! D46 D(9,2,15,17) -179.4953 estimate D2E/DX2 ! ! D47 D(11,2,15,16) 121.921 estimate D2E/DX2 ! ! D48 D(11,2,15,17) -58.9491 estimate D2E/DX2 ! ! D49 D(1,3,6,2) -0.0002 estimate D2E/DX2 ! ! D50 D(1,3,6,7) 120.5672 estimate D2E/DX2 ! ! D51 D(1,3,6,8) -120.3618 estimate D2E/DX2 ! ! D52 D(4,3,6,2) -120.5664 estimate D2E/DX2 ! ! D53 D(4,3,6,7) 0.001 estimate D2E/DX2 ! ! D54 D(4,3,6,8) 119.0719 estimate D2E/DX2 ! ! D55 D(5,3,6,2) 120.3615 estimate D2E/DX2 ! ! D56 D(5,3,6,7) -119.0711 estimate D2E/DX2 ! ! D57 D(5,3,6,8) -0.0001 estimate D2E/DX2 ! ! D58 D(2,11,13,1) -0.0034 estimate D2E/DX2 ! ! D59 D(2,11,13,14) -121.472 estimate D2E/DX2 ! ! D60 D(2,11,13,20) 122.5811 estimate D2E/DX2 ! ! D61 D(12,11,13,1) 121.4632 estimate D2E/DX2 ! ! D62 D(12,11,13,14) -0.0054 estimate D2E/DX2 ! ! D63 D(12,11,13,20) -115.9523 estimate D2E/DX2 ! ! D64 D(19,11,13,1) -122.5914 estimate D2E/DX2 ! ! D65 D(19,11,13,14) 115.9401 estimate D2E/DX2 ! ! D66 D(19,11,13,20) -0.0068 estimate D2E/DX2 ! ! D67 D(2,11,19,21) -108.2322 estimate D2E/DX2 ! ! D68 D(12,11,19,21) 130.5726 estimate D2E/DX2 ! ! D69 D(13,11,19,21) 11.4975 estimate D2E/DX2 ! ! D70 D(1,13,20,21) 108.2424 estimate D2E/DX2 ! ! D71 D(11,13,20,21) -11.486 estimate D2E/DX2 ! ! D72 D(14,13,20,21) -130.5612 estimate D2E/DX2 ! ! D73 D(2,15,17,1) -0.0002 estimate D2E/DX2 ! ! D74 D(2,15,17,18) -179.1095 estimate D2E/DX2 ! ! D75 D(16,15,17,1) 179.1087 estimate D2E/DX2 ! ! D76 D(16,15,17,18) -0.0006 estimate D2E/DX2 ! ! D77 D(11,19,21,20) -19.188 estimate D2E/DX2 ! ! D78 D(11,19,21,22) -137.8407 estimate D2E/DX2 ! ! D79 D(11,19,21,23) 101.9743 estimate D2E/DX2 ! ! D80 D(13,20,21,19) 19.1831 estimate D2E/DX2 ! ! D81 D(13,20,21,22) 137.8351 estimate D2E/DX2 ! ! D82 D(13,20,21,23) -101.9805 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 2.507740 0.696594 0.000000 2 6 0 2.507671 3.287508 0.000264 3 6 0 2.408655 1.214782 1.461615 4 1 0 1.498504 0.815634 1.919109 5 1 0 3.252966 0.823561 2.036213 6 6 0 2.408611 2.769022 1.461769 7 1 0 1.498444 3.168031 1.919359 8 1 0 3.252899 3.160178 2.036447 9 1 0 2.532088 4.380389 -0.022433 10 1 0 2.532214 -0.396281 -0.022910 11 6 0 1.282772 2.769378 -0.797876 12 1 0 1.311485 3.176577 -1.813112 13 6 0 1.282785 1.214822 -0.797990 14 1 0 1.311410 0.807784 -1.813295 15 6 0 3.729728 2.661782 -0.638922 16 1 0 4.535396 3.266823 -1.044397 17 6 0 3.729760 1.322512 -0.639060 18 1 0 4.535454 0.717595 -1.044669 19 8 0 0.025238 3.137077 -0.229384 20 8 0 0.025326 0.847002 -0.229402 21 6 0 -0.579275 1.992021 0.335827 22 1 0 -1.648585 1.991997 0.090164 23 1 0 -0.457371 1.991994 1.432143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.590914 0.000000 3 C 1.553916 2.538020 0.000000 4 H 2.171568 3.287939 1.094073 0.000000 5 H 2.172014 3.282010 1.093653 1.758384 0.000000 6 C 2.538021 1.553910 1.554240 2.202993 2.197212 7 H 3.287950 2.171575 2.202997 2.352397 2.930621 8 H 3.282015 2.172008 2.197213 2.930624 2.336617 9 H 3.683944 1.093389 3.498386 4.188718 4.172375 10 H 1.093389 3.683944 2.194221 2.511719 2.499497 11 C 2.536452 1.551085 2.964740 3.353455 3.962314 12 H 3.296774 2.175201 3.971934 4.420238 4.911551 13 C 1.551084 2.536451 2.524559 2.754726 3.473817 14 H 2.175226 3.296827 3.477733 3.737099 4.311450 15 C 2.400717 1.514436 2.872507 3.863955 3.280656 16 H 3.436311 2.281099 3.874790 4.900348 4.135736 17 C 1.514432 2.400718 2.483900 3.432151 2.762855 18 H 2.281096 3.436312 3.324444 4.244603 3.338838 19 O 3.488752 2.497567 3.497910 3.489360 4.572036 20 O 2.497524 3.488675 2.945345 2.605252 3.943504 21 C 3.364606 3.364539 3.286217 2.864932 4.352319 22 H 4.354450 4.354411 4.352716 3.825316 5.401625 23 H 3.538499 3.538376 2.969686 2.333754 3.936590 6 7 8 9 10 6 C 0.000000 7 H 1.094075 0.000000 8 H 1.093654 1.758375 0.000000 9 H 2.194221 2.511730 2.499494 0.000000 10 H 3.498384 4.188724 4.172378 4.776670 0.000000 11 C 2.524581 2.754779 3.473832 2.181160 3.490426 12 H 3.477734 3.737160 4.311434 2.479025 4.178554 13 C 2.964715 3.353434 3.962296 3.490424 2.181164 14 H 3.971945 4.420232 4.911583 4.178606 2.479035 15 C 2.483899 3.432159 2.762854 2.183577 3.341446 16 H 3.324438 4.244607 3.338828 2.509518 4.298198 17 C 2.872509 3.863964 3.280663 3.341446 2.183577 18 H 3.874796 4.900360 4.135751 4.298197 2.509518 19 O 2.945493 2.605454 3.943643 2.805878 4.337301 20 O 3.497752 3.489187 4.571880 4.337224 2.805865 21 C 3.286174 2.864872 4.352270 3.938684 3.938787 22 H 4.352690 3.825285 5.401593 4.816131 4.816195 23 H 2.969596 2.333593 3.936488 4.093542 4.093734 11 12 13 14 15 11 C 0.000000 12 H 1.094230 0.000000 13 C 1.554556 2.209022 0.000000 14 H 2.209015 2.368793 1.094232 0.000000 15 C 2.454473 2.737085 2.847196 3.265689 0.000000 16 H 3.299665 3.315519 3.853687 4.127004 1.086087 17 C 2.847173 3.265579 2.454494 2.737186 1.339270 18 H 3.853655 4.126872 3.299688 3.315627 2.143289 19 O 1.428208 2.040634 2.366390 3.096549 3.757243 20 O 2.366403 3.096653 1.428211 2.040654 4.145326 21 C 2.314473 3.097755 2.314486 3.097714 4.468358 22 H 3.160030 3.713180 3.160024 3.713097 5.468677 23 H 2.933498 3.881207 2.933536 3.881212 4.719081 16 17 18 19 20 16 H 0.000000 17 C 2.143290 0.000000 18 H 2.549228 1.086088 0.000000 19 O 4.585041 4.145354 5.182724 0.000000 20 O 5.182710 3.757228 4.585048 2.290075 0.000000 21 C 5.448853 4.468381 5.448888 1.412817 1.412832 22 H 6.415141 5.468690 6.415161 2.053047 2.053074 23 H 5.717181 4.719126 5.717254 2.074801 2.074785 21 22 23 21 C 0.000000 22 H 1.097166 0.000000 23 H 1.103073 1.794408 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 0.797617 -1.295448 -0.028245 2 6 0 0.797548 1.295466 -0.027981 3 6 0 0.698532 -0.777260 1.433370 4 1 0 -0.211619 -1.176408 1.890864 5 1 0 1.542843 -1.168481 2.007968 6 6 0 0.698488 0.776980 1.433524 7 1 0 -0.211679 1.175989 1.891114 8 1 0 1.542776 1.168136 2.008202 9 1 0 0.821965 2.388347 -0.050678 10 1 0 0.822091 -2.388323 -0.051155 11 6 0 -0.427351 0.777336 -0.826121 12 1 0 -0.398638 1.184535 -1.841357 13 6 0 -0.427338 -0.777220 -0.826235 14 1 0 -0.398713 -1.184258 -1.841540 15 6 0 2.019605 0.669740 -0.667167 16 1 0 2.825273 1.274781 -1.072642 17 6 0 2.019637 -0.669530 -0.667305 18 1 0 2.825331 -1.274447 -1.072914 19 8 0 -1.684885 1.145035 -0.257629 20 8 0 -1.684797 -1.145040 -0.257647 21 6 0 -2.289398 -0.000021 0.307582 22 1 0 -3.358708 -0.000045 0.061919 23 1 0 -2.167494 -0.000048 1.403898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121821 1.1815917 1.0826927 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.507277191288 -2.448041983346 -0.053375383760 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 1.507277191288 -2.448041983346 -0.053375383760 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 1.507277191288 -2.448041983346 -0.053375383760 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.507277191288 -2.448041983346 -0.053375383760 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.507147242389 2.448075910525 -0.052876496061 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 1.507147242389 2.448075910525 -0.052876496061 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 1.507147242389 2.448075910525 -0.052876496061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.507147242389 2.448075910525 -0.052876496061 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.320033765853 -1.468808561087 2.708676677958 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 1.320033765853 -1.468808561087 2.708676677958 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 1.320033765853 -1.468808561087 2.708676677958 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.320033765853 -1.468808561087 2.708676677958 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.399902431844 -2.223088812236 3.573215045396 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 -0.399902431844 -2.223088812236 3.573215045396 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 2.915550260064 -2.208109252623 3.794509534462 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 2.915550260064 -2.208109252623 3.794509534462 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.319950883173 1.468279383697 2.708967695782 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 C6 Shell 18 SP 3 bf 51 - 54 1.319950883173 1.468279383697 2.708967695782 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 C6 Shell 19 SP 1 bf 55 - 58 1.319950883173 1.468279383697 2.708967695782 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.319950883173 1.468279383697 2.708967695782 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.400015413917 2.222297273596 3.573687476930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.400015413917 2.222297273596 3.573687476930 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.915424047215 2.207456954833 3.794951730377 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.915424047215 2.207456954833 3.794951730377 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 1.553288871903 4.513321692192 -0.095767610099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 1.553288871903 4.513321692192 -0.095767610099 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 1.553526162138 -4.513276435000 -0.096669009464 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 1.553526162138 -4.513276435000 -0.096669009464 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -0.807576496488 1.468952318353 -1.561142511762 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 30 SP 3 bf 74 - 77 -0.807576496488 1.468952318353 -1.561142511762 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 31 SP 1 bf 78 - 81 -0.807576496488 1.468952318353 -1.561142511762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -0.807576496488 1.468952318353 -1.561142511762 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -0.753316720536 2.238446905037 -3.479660512008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -0.753316720536 2.238446905037 -3.479660512008 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -0.807552195372 -1.468732779884 -1.561357940541 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 36 SP 3 bf 91 - 94 -0.807552195372 -1.468732779884 -1.561357940541 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 37 SP 1 bf 95 - 98 -0.807552195372 -1.468732779884 -1.561357940541 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -0.807552195372 -1.468732779884 -1.561357940541 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.753458854289 -2.237923130447 -3.480006331891 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.753458854289 -2.237923130447 -3.480006331891 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.816500184369 1.265624927725 -1.260762984035 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 42 SP 3 bf 108 - 111 3.816500184369 1.265624927725 -1.260762984035 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 43 SP 1 bf 112 - 115 3.816500184369 1.265624927725 -1.260762984035 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.816500184369 1.265624927725 -1.260762984035 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.338992161664 2.408986579385 -2.026999687767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.338992161664 2.408986579385 -2.026999687767 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.816560427026 -1.265228590270 -1.261023766242 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 C17 Shell 48 SP 3 bf 125 - 128 3.816560427026 -1.265228590270 -1.261023766242 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 C17 Shell 49 SP 1 bf 129 - 132 3.816560427026 -1.265228590270 -1.261023766242 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.816560427026 -1.265228590270 -1.261023766242 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.339101330691 -2.408356190909 -2.027513693275 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.339101330691 -2.408356190909 -2.027513693275 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.183971296524 2.163802942318 -0.486848323026 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 O19 Shell 54 SP 3 bf 142 - 145 -3.183971296524 2.163802942318 -0.486848323026 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 O19 Shell 55 SP 1 bf 146 - 149 -3.183971296524 2.163802942318 -0.486848323026 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.183971296524 2.163802942318 -0.486848323026 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.183805391482 -2.163811631465 -0.486882338096 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 O20 Shell 58 SP 3 bf 157 - 160 -3.183805391482 -2.163811631465 -0.486882338096 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 O20 Shell 59 SP 1 bf 161 - 164 -3.183805391482 -2.163811631465 -0.486882338096 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.183805391482 -2.163811631465 -0.486882338096 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.326335505725 -0.000039201325 0.581245674269 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 C21 Shell 62 SP 3 bf 172 - 175 -4.326335505725 -0.000039201325 0.581245674269 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 C21 Shell 63 SP 1 bf 176 - 179 -4.326335505725 -0.000039201325 0.581245674269 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.326335505725 -0.000039201325 0.581245674269 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.347038556885 -0.000084372248 0.117009883286 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 -6.347038556885 -0.000084372248 0.117009883286 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.095970331226 -0.000090244736 2.652982669370 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 -4.095970331226 -0.000090244736 2.652982669370 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 676.9821970086 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= 7.25D-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. DSYEVD-2 returned Info= 27169 IAlg= 4 N= 189 NDim= 189 NE2= 4260488 trying DSYEV. 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) = -500.584872644 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0092 ********************************************************************** 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 -- -19.15193 -19.15193 -10.27647 -10.23795 -10.23776 Alpha occ. eigenvalues -- -10.19198 -10.19195 -10.18512 -10.18427 -10.18230 Alpha occ. eigenvalues -- -10.18212 -1.08205 -0.99178 -0.86273 -0.75238 Alpha occ. eigenvalues -- -0.74960 -0.74132 -0.64166 -0.61845 -0.59236 Alpha occ. eigenvalues -- -0.58789 -0.52798 -0.50969 -0.49772 -0.48528 Alpha occ. eigenvalues -- -0.44827 -0.43807 -0.43344 -0.40531 -0.40513 Alpha occ. eigenvalues -- -0.39501 -0.38606 -0.37609 -0.35192 -0.33599 Alpha occ. eigenvalues -- -0.32363 -0.30710 -0.29995 -0.26222 -0.26133 Alpha occ. eigenvalues -- -0.23779 Alpha virt. eigenvalues -- 0.01209 0.08156 0.10165 0.10931 0.13064 Alpha virt. eigenvalues -- 0.13611 0.14050 0.14513 0.15472 0.17213 Alpha virt. eigenvalues -- 0.17317 0.17628 0.20200 0.20559 0.21072 Alpha virt. eigenvalues -- 0.22047 0.22380 0.22789 0.24004 0.24688 Alpha virt. eigenvalues -- 0.25542 0.28063 0.31706 0.34536 0.39847 Alpha virt. eigenvalues -- 0.42252 0.48776 0.50047 0.51620 0.53864 Alpha virt. eigenvalues -- 0.55201 0.55502 0.56413 0.59591 0.59605 Alpha virt. eigenvalues -- 0.61144 0.62243 0.63538 0.64064 0.66747 Alpha virt. eigenvalues -- 0.67529 0.67892 0.71091 0.71138 0.76808 Alpha virt. eigenvalues -- 0.78433 0.80817 0.81124 0.82485 0.83185 Alpha virt. eigenvalues -- 0.84581 0.84859 0.85252 0.86508 0.86792 Alpha virt. eigenvalues -- 0.88052 0.89901 0.91649 0.92107 0.93435 Alpha virt. eigenvalues -- 0.94091 0.94930 0.96411 1.02782 1.03173 Alpha virt. eigenvalues -- 1.08823 1.10657 1.11270 1.16008 1.17485 Alpha virt. eigenvalues -- 1.19844 1.21340 1.25645 1.30488 1.33011 Alpha virt. eigenvalues -- 1.37280 1.39220 1.48509 1.48897 1.53311 Alpha virt. eigenvalues -- 1.58304 1.60940 1.62735 1.63874 1.67161 Alpha virt. eigenvalues -- 1.69938 1.71221 1.74409 1.76633 1.77146 Alpha virt. eigenvalues -- 1.78109 1.83561 1.83774 1.87132 1.90634 Alpha virt. eigenvalues -- 1.92592 1.93281 1.99758 2.01086 2.01484 Alpha virt. eigenvalues -- 2.02175 2.05209 2.05697 2.07327 2.09636 Alpha virt. eigenvalues -- 2.12583 2.12995 2.18768 2.21044 2.21640 Alpha virt. eigenvalues -- 2.24428 2.26293 2.31090 2.36687 2.37355 Alpha virt. eigenvalues -- 2.39151 2.41255 2.44168 2.46347 2.46906 Alpha virt. eigenvalues -- 2.48943 2.54487 2.57305 2.62374 2.67023 Alpha virt. eigenvalues -- 2.67671 2.69579 2.70665 2.72740 2.77729 Alpha virt. eigenvalues -- 2.82088 2.82592 2.86949 2.89893 2.92667 Alpha virt. eigenvalues -- 2.99126 3.15632 4.01795 4.17535 4.21438 Alpha virt. eigenvalues -- 4.26796 4.27432 4.41509 4.42842 4.56053 Alpha virt. eigenvalues -- 4.56502 4.71329 5.03240 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15193 -19.15193 -10.27647 -10.23795 -10.23776 1 1 C 1S 0.00000 0.00001 0.00005 0.00133 0.00129 2 2S 0.00000 0.00004 0.00020 -0.00022 -0.00056 3 2PX 0.00001 -0.00006 0.00000 0.00008 -0.00023 4 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 5 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 6 3S -0.00042 0.00027 -0.00126 0.00328 0.00684 7 3PX -0.00006 0.00029 0.00031 -0.00183 -0.00258 8 3PY -0.00018 0.00008 -0.00080 0.00067 0.00226 9 3PZ -0.00011 -0.00023 -0.00064 -0.00045 -0.00021 10 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00014 11 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 12 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 13 4XY -0.00001 0.00003 0.00003 -0.00002 -0.00006 14 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 15 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 16 2 C 1S 0.00001 0.00000 0.00005 0.00134 -0.00128 17 2S 0.00003 0.00003 0.00021 -0.00023 0.00056 18 2PX -0.00004 -0.00004 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00001 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00050 -0.00004 -0.00126 0.00330 -0.00683 22 3PX 0.00022 0.00020 0.00031 -0.00184 0.00257 23 3PY -0.00019 0.00004 0.00080 -0.00068 0.00225 24 3PZ -0.00005 -0.00025 -0.00064 -0.00045 0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 26 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 27 4ZZ 0.00002 0.00001 0.00004 -0.00023 0.00025 28 4XY -0.00003 -0.00002 -0.00003 0.00002 -0.00006 29 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 32 2S -0.00003 -0.00006 -0.00012 -0.00020 -0.00046 33 2PX 0.00004 -0.00002 0.00010 0.00012 0.00015 34 2PY -0.00001 -0.00002 -0.00004 -0.00004 0.00004 35 2PZ 0.00002 -0.00003 0.00000 0.00015 0.00026 36 3S 0.00024 0.00032 0.00102 0.00002 0.00082 37 3PX -0.00020 -0.00001 -0.00031 -0.00055 -0.00165 38 3PY 0.00007 -0.00005 -0.00011 0.00015 0.00106 39 3PZ -0.00023 0.00002 -0.00052 -0.00019 -0.00038 40 4XX -0.00004 0.00000 -0.00008 -0.00006 -0.00011 41 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 42 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 43 4XY -0.00001 0.00000 0.00004 -0.00001 -0.00008 44 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00006 45 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 46 4 H 1S -0.00006 0.00005 -0.00009 -0.00002 -0.00019 47 2S 0.00004 -0.00020 -0.00016 -0.00040 -0.00046 48 5 H 1S 0.00003 -0.00003 0.00000 0.00003 0.00009 49 2S 0.00012 -0.00005 0.00017 0.00048 0.00100 50 6 C 1S 0.00000 -0.00002 -0.00005 -0.00010 0.00017 51 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 52 2PX -0.00005 0.00001 0.00010 0.00012 -0.00015 53 2PY 0.00001 0.00003 0.00004 0.00004 0.00004 54 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00026 55 3S 0.00000 0.00040 0.00102 0.00002 -0.00081 56 3PX 0.00015 -0.00013 -0.00031 -0.00055 0.00165 57 3PY 0.00009 0.00000 0.00011 -0.00016 0.00106 58 3PZ 0.00020 -0.00012 -0.00052 -0.00019 0.00038 59 4XX 0.00003 -0.00003 -0.00008 -0.00006 0.00011 60 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 61 4ZZ 0.00000 -0.00002 0.00000 -0.00006 0.00016 62 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 63 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00006 64 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 65 7 H 1S 0.00008 0.00000 -0.00009 -0.00002 0.00019 66 2S -0.00015 -0.00013 -0.00016 -0.00040 0.00046 67 8 H 1S -0.00004 0.00000 0.00000 0.00003 -0.00009 68 2S -0.00013 0.00003 0.00017 0.00049 -0.00100 69 9 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 70 2S 0.00004 0.00000 -0.00026 0.00016 -0.00019 71 10 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 72 2S -0.00003 0.00003 -0.00026 0.00016 0.00019 73 11 C 1S 0.00001 0.00000 -0.00016 0.70347 -0.70132 74 2S 0.00016 0.00013 -0.00039 0.03518 -0.03651 75 2PX -0.00030 -0.00011 -0.00001 -0.00041 0.00030 76 2PY 0.00012 0.00006 0.00015 -0.00009 -0.00005 77 2PZ 0.00012 0.00004 -0.00001 0.00042 -0.00051 78 3S -0.00199 -0.00065 0.00126 -0.01058 0.02627 79 3PX 0.00142 0.00023 -0.00074 -0.00038 0.00034 80 3PY -0.00035 -0.00028 -0.00050 -0.00063 -0.00515 81 3PZ -0.00053 0.00003 0.00091 -0.00152 0.00482 82 4XX 0.00021 0.00005 0.00011 -0.00615 0.00586 83 4YY 0.00009 -0.00002 -0.00007 -0.00644 0.00581 84 4ZZ 0.00005 0.00001 -0.00005 -0.00609 0.00568 85 4XY -0.00008 -0.00005 0.00003 -0.00006 -0.00001 86 4XZ -0.00008 -0.00003 -0.00014 -0.00009 0.00006 87 4YZ 0.00004 0.00003 -0.00001 -0.00011 -0.00003 88 12 H 1S 0.00009 0.00006 0.00005 -0.00019 -0.00015 89 2S 0.00002 0.00009 0.00025 0.00147 -0.00094 90 13 C 1S -0.00001 0.00000 -0.00016 0.70095 0.70384 91 2S -0.00005 0.00020 -0.00039 0.03505 0.03663 92 2PX 0.00017 -0.00027 -0.00001 -0.00041 -0.00030 93 2PY 0.00006 -0.00012 -0.00015 0.00009 -0.00005 94 2PZ -0.00008 0.00011 -0.00001 0.00042 0.00051 95 3S 0.00120 -0.00172 0.00126 -0.01048 -0.02630 96 3PX -0.00100 0.00104 -0.00074 -0.00038 -0.00034 97 3PY -0.00011 0.00043 0.00050 0.00065 -0.00514 98 3PZ 0.00044 -0.00030 0.00090 -0.00151 -0.00483 99 4XX -0.00013 0.00017 0.00011 -0.00613 -0.00588 100 4YY -0.00009 0.00004 -0.00007 -0.00642 -0.00583 101 4ZZ -0.00003 0.00003 -0.00005 -0.00607 -0.00570 102 4XY -0.00003 0.00009 -0.00003 0.00006 -0.00001 103 4XZ 0.00004 -0.00007 -0.00014 -0.00009 -0.00006 104 4YZ 0.00001 -0.00005 0.00001 0.00011 -0.00003 105 14 H 1S -0.00004 0.00010 0.00005 -0.00019 0.00015 106 2S 0.00004 0.00008 0.00025 0.00147 0.00095 107 15 C 1S 0.00003 0.00001 -0.00003 -0.00009 0.00008 108 2S 0.00013 0.00005 -0.00009 -0.00022 0.00022 109 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 110 2PY 0.00000 -0.00002 0.00005 0.00002 0.00004 111 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 112 3S -0.00111 -0.00011 0.00015 0.00059 0.00007 113 3PX 0.00064 0.00005 -0.00033 -0.00023 0.00018 114 3PY 0.00025 -0.00015 -0.00029 0.00011 -0.00053 115 3PZ -0.00019 0.00002 0.00014 0.00008 -0.00009 116 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 117 4YY 0.00004 0.00001 -0.00002 -0.00005 0.00014 118 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00012 119 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 120 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 121 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 122 16 H 1S -0.00001 0.00002 0.00004 0.00001 0.00001 123 2S -0.00018 0.00002 0.00018 0.00000 0.00004 124 17 C 1S -0.00002 0.00003 -0.00003 -0.00009 -0.00008 125 2S -0.00008 0.00012 -0.00009 -0.00022 -0.00022 126 2PX 0.00002 -0.00003 0.00002 0.00007 0.00009 127 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 128 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 129 3S 0.00081 -0.00076 0.00015 0.00059 -0.00007 130 3PX -0.00048 0.00043 -0.00033 -0.00023 -0.00018 131 3PY 0.00029 -0.00004 0.00029 -0.00011 -0.00053 132 3PZ 0.00017 -0.00010 0.00014 0.00008 0.00009 133 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 134 4YY -0.00002 0.00003 -0.00002 -0.00005 -0.00014 135 4ZZ -0.00003 0.00007 -0.00003 -0.00011 -0.00012 136 4XY -0.00001 -0.00001 0.00000 0.00001 -0.00004 137 4XZ -0.00001 0.00001 -0.00002 0.00004 0.00006 138 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00003 139 18 H 1S 0.00002 0.00000 0.00004 0.00001 -0.00001 140 2S 0.00015 -0.00009 0.00018 0.00000 -0.00004 141 19 O 1S 0.88855 0.44263 -0.00008 -0.00007 0.00019 142 2S 0.02299 0.01152 -0.00003 -0.00010 0.00066 143 2PX 0.00029 0.00014 0.00010 -0.00009 0.00006 144 2PY -0.00074 -0.00035 0.00002 -0.00001 -0.00002 145 2PZ 0.00005 0.00004 -0.00006 0.00005 0.00000 146 3S 0.01197 0.00584 0.00133 0.00110 -0.00556 147 3PX 0.00038 0.00008 -0.00062 0.00055 -0.00151 148 3PY -0.00034 -0.00029 0.00027 0.00042 0.00060 149 3PZ -0.00009 -0.00006 0.00032 -0.00027 0.00005 150 4XX -0.00741 -0.00366 -0.00018 -0.00036 0.00054 151 4YY -0.00742 -0.00375 -0.00050 -0.00005 0.00049 152 4ZZ -0.00738 -0.00366 -0.00001 -0.00017 0.00042 153 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 154 4XZ 0.00002 0.00004 0.00017 0.00023 -0.00029 155 4YZ 0.00002 0.00001 0.00022 -0.00002 0.00009 156 20 O 1S -0.44262 0.88856 -0.00008 -0.00007 -0.00019 157 2S -0.01141 0.02304 -0.00003 -0.00010 -0.00066 158 2PX -0.00015 0.00029 0.00010 -0.00009 -0.00006 159 2PY -0.00039 0.00073 -0.00002 0.00001 -0.00002 160 2PZ -0.00001 0.00006 -0.00006 0.00005 0.00000 161 3S -0.00603 0.01187 0.00133 0.00108 0.00556 162 3PX -0.00025 0.00030 -0.00062 0.00055 0.00152 163 3PY -0.00009 0.00043 -0.00027 -0.00042 0.00060 164 3PZ 0.00003 -0.00010 0.00032 -0.00027 -0.00005 165 4XX 0.00370 -0.00738 -0.00018 -0.00036 -0.00054 166 4YY 0.00366 -0.00746 -0.00050 -0.00005 -0.00049 167 4ZZ 0.00369 -0.00737 -0.00001 -0.00017 -0.00042 168 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 169 4XZ 0.00001 0.00004 0.00017 0.00022 0.00029 170 4YZ 0.00001 -0.00002 -0.00022 0.00002 0.00009 171 21 C 1S 0.00001 0.00002 0.99305 0.00004 0.00000 172 2S 0.00013 0.00038 0.04868 -0.00066 0.00000 173 2PX 0.00006 0.00017 0.00080 -0.00003 0.00000 174 2PY 0.00041 -0.00014 0.00000 0.00000 0.00016 175 2PZ -0.00007 -0.00020 -0.00054 -0.00008 0.00000 176 3S -0.00095 -0.00282 -0.01388 0.00266 0.00000 177 3PX -0.00017 -0.00051 -0.00081 0.00169 0.00000 178 3PY -0.00114 0.00038 0.00000 0.00000 0.00002 179 3PZ 0.00021 0.00064 -0.00020 -0.00042 0.00000 180 4XX 0.00003 0.00008 -0.00873 0.00008 0.00000 181 4YY 0.00012 0.00036 -0.00871 -0.00002 0.00000 182 4ZZ 0.00003 0.00008 -0.00878 -0.00010 0.00000 183 4XY 0.00011 -0.00004 0.00000 0.00000 0.00001 184 4XZ -0.00002 -0.00007 -0.00005 -0.00021 0.00000 185 4YZ -0.00014 0.00005 0.00000 0.00000 0.00004 186 22 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-0.00004 -0.00003 16 2 C 1S 0.70851 0.69615 -0.01271 -0.01147 -0.00699 17 2S 0.03847 0.03523 -0.00056 -0.00047 -0.00043 18 2PX -0.00002 0.00002 -0.00007 0.00012 0.00001 19 2PY -0.00085 -0.00022 0.00000 0.00001 -0.00001 20 2PZ 0.00013 -0.00002 0.00002 -0.00010 -0.00005 21 3S -0.03171 -0.01463 0.00092 0.00279 0.00225 22 3PX 0.00093 0.00042 0.00083 0.00044 -0.00006 23 3PY 0.01056 0.00126 0.00005 -0.00073 0.00022 24 3PZ -0.00025 -0.00009 -0.00039 -0.00022 0.00152 25 4XX -0.00587 -0.00624 -0.00004 -0.00007 -0.00009 26 4YY -0.00557 -0.00597 0.00016 -0.00002 0.00001 27 4ZZ -0.00577 -0.00624 0.00002 0.00001 -0.00019 28 4XY 0.00000 -0.00002 0.00003 0.00009 0.00001 29 4XZ -0.00001 -0.00001 0.00007 0.00010 0.00001 30 4YZ -0.00003 0.00001 -0.00002 -0.00004 0.00003 31 3 C 1S -0.00681 0.00683 -0.00183 0.00206 0.69880 32 2S 0.00011 0.00011 -0.00040 0.00054 0.03516 33 2PX -0.00002 0.00002 -0.00014 0.00013 -0.00003 34 2PY -0.00007 -0.00003 -0.00011 -0.00004 0.00003 35 2PZ 0.00049 -0.00006 0.00010 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-0.000182 0.000492 -0.000176 19 O -0.001101 -0.045210 0.000889 -0.000391 -0.000019 -0.001729 20 O -0.045215 -0.001103 -0.001732 0.009571 0.000161 0.000889 21 C 0.001063 0.001061 0.000584 -0.000493 0.000016 0.000585 22 H -0.000424 -0.000424 0.000150 0.000122 -0.000002 0.000150 23 H 0.002683 0.002683 -0.001143 0.000181 0.000023 -0.001143 7 8 9 10 11 12 1 C 0.001508 0.001613 -0.000011 0.370151 -0.048181 0.003269 2 C -0.033609 -0.030475 0.370150 -0.000011 0.347295 -0.063480 3 C -0.032843 -0.030330 0.005173 -0.040595 -0.024685 0.000113 4 H -0.010054 0.004172 -0.000135 -0.001195 0.002538 -0.000040 5 H 0.004172 -0.010647 -0.000145 -0.002401 0.000203 0.000009 6 C 0.362161 0.368658 -0.040595 0.005173 -0.025743 0.006132 7 H 0.587218 -0.035712 -0.001195 -0.000135 -0.009965 0.000258 8 H -0.035712 0.591020 -0.002401 -0.000145 0.004516 -0.000160 9 H -0.001195 -0.002401 0.610148 0.000000 -0.037018 -0.004996 10 H -0.000135 -0.000145 0.000000 0.610147 0.005531 -0.000169 11 C -0.009965 0.004516 -0.037018 0.005531 4.896224 0.375277 12 H 0.000258 -0.000160 -0.004996 -0.000169 0.375277 0.615028 13 C 0.002538 0.000203 0.005531 -0.037017 0.330763 -0.036589 14 H -0.000040 0.000009 -0.000169 -0.004996 -0.036593 -0.006024 15 C 0.005141 -0.004781 -0.035383 0.006797 -0.033649 0.002448 16 H -0.000182 0.000492 -0.005893 -0.000132 0.002222 0.000334 17 C 0.000883 0.002123 0.006797 -0.035383 -0.017466 0.001598 18 H 0.000019 -0.000003 -0.000132 -0.005893 0.000008 0.000010 19 O 0.009566 0.000160 0.000841 -0.000075 0.226987 -0.042252 20 O -0.000392 -0.000019 -0.000075 0.000840 -0.031993 0.002697 21 C -0.000493 0.000016 -0.000360 -0.000360 -0.057687 0.005671 22 H 0.000122 -0.000002 -0.000002 -0.000002 0.002831 0.000245 23 H 0.000181 0.000023 0.000073 0.000073 0.001986 -0.000607 13 14 15 16 17 18 1 C 0.347296 -0.063476 -0.051453 0.005527 0.345981 -0.042023 2 C -0.048183 0.003269 0.345971 -0.042023 -0.051452 0.005528 3 C -0.025744 0.006132 -0.033409 -0.000176 -0.025666 0.003489 4 H -0.009967 0.000258 0.000883 0.000019 0.005141 -0.000182 5 H 0.004516 -0.000160 0.002123 -0.000003 -0.004780 0.000492 6 C -0.024685 0.000113 -0.025666 0.003489 -0.033409 -0.000176 7 H 0.002538 -0.000040 0.005141 -0.000182 0.000883 0.000019 8 H 0.000203 0.000009 -0.004781 0.000492 0.002123 -0.000003 9 H 0.005531 -0.000169 -0.035383 -0.005893 0.006797 -0.000132 10 H -0.037017 -0.004996 0.006797 -0.000132 -0.035383 -0.005893 11 C 0.330763 -0.036593 -0.033649 0.002222 -0.017466 0.000008 12 H -0.036589 -0.006024 0.002448 0.000334 0.001598 0.000010 13 C 4.896233 0.375275 -0.017466 0.000008 -0.033648 0.002222 14 H 0.375275 0.615032 0.001599 0.000010 0.002447 0.000334 15 C -0.017466 0.001599 4.978084 0.366389 0.654645 -0.047183 16 H 0.000008 0.000010 0.366389 0.593104 -0.047182 -0.006614 17 C -0.033648 0.002447 0.654645 -0.047182 4.978066 0.366389 18 H 0.002222 0.000334 -0.047183 -0.006614 0.366389 0.593105 19 O -0.031995 0.002697 0.002474 -0.000051 0.000847 0.000003 20 O 0.226984 -0.042252 0.000847 0.000003 0.002474 -0.000051 21 C -0.057687 0.005670 -0.000127 0.000001 -0.000127 0.000001 22 H 0.002829 0.000245 0.000015 0.000000 0.000015 0.000000 23 H 0.001989 -0.000607 -0.000111 0.000000 -0.000111 0.000000 19 20 21 22 23 1 C -0.001101 -0.045215 0.001063 -0.000424 0.002683 2 C -0.045210 -0.001103 0.001061 -0.000424 0.002683 3 C 0.000889 -0.001732 0.000584 0.000150 -0.001143 4 H -0.000391 0.009571 -0.000493 0.000122 0.000181 5 H -0.000019 0.000161 0.000016 -0.000002 0.000023 6 C -0.001729 0.000889 0.000585 0.000150 -0.001143 7 H 0.009566 -0.000392 -0.000493 0.000122 0.000181 8 H 0.000160 -0.000019 0.000016 -0.000002 0.000023 9 H 0.000841 -0.000075 -0.000360 -0.000002 0.000073 10 H -0.000075 0.000840 -0.000360 -0.000002 0.000073 11 C 0.226987 -0.031993 -0.057687 0.002831 0.001986 12 H -0.042252 0.002697 0.005671 0.000245 -0.000607 13 C -0.031995 0.226984 -0.057687 0.002829 0.001989 14 H 0.002697 -0.042252 0.005670 0.000245 -0.000607 15 C 0.002474 0.000847 -0.000127 0.000015 -0.000111 16 H -0.000051 0.000003 0.000001 0.000000 0.000000 17 C 0.000847 0.002474 -0.000127 0.000015 -0.000111 18 H 0.000003 -0.000051 0.000001 0.000000 0.000000 19 O 8.257270 -0.048539 0.264103 -0.033462 -0.053384 20 O -0.048539 8.257294 0.264092 -0.033459 -0.053389 21 C 0.264103 0.264092 4.642472 0.373182 0.352690 22 H -0.033462 -0.033459 0.373182 0.617495 -0.073530 23 H -0.053384 -0.053389 0.352690 -0.073530 0.701925 Mulliken charges: 1 1 C -0.148762 2 C -0.148762 3 C -0.281002 4 H 0.150859 5 H 0.141670 6 C -0.281006 7 H 0.150853 8 H 0.141672 9 H 0.129797 10 H 0.129797 11 C 0.126599 12 H 0.141229 13 C 0.126596 14 H 0.141227 15 C -0.118188 16 H 0.130657 17 C -0.118182 18 H 0.130657 19 O -0.507629 20 O -0.507636 21 C 0.206128 22 H 0.143909 23 H 0.119515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018964 2 C -0.018964 3 C 0.011527 6 C 0.011519 11 C 0.267828 13 C 0.267823 15 C 0.012470 17 C 0.012475 19 O -0.507629 20 O -0.507636 21 C 0.469551 Electronic spatial extent (au): = 1323.2244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3932 Y= 0.0001 Z= 0.1099 Tot= 1.3975 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4438 YY= -66.6838 ZZ= -63.4988 XY= 0.0002 XZ= -2.2644 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4317 YY= -1.8083 ZZ= 1.3767 XY= 0.0002 XZ= -2.2644 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0286 YYY= 0.0010 ZZZ= -2.8706 XYY= 8.8024 XXY= -0.0007 XXZ= 1.6353 XZZ= -5.9470 YZZ= -0.0003 YYZ= -2.2006 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -848.9047 YYYY= -445.9684 ZZZZ= -382.9502 XXXY= 0.0030 XXXZ= -18.4318 YYYX= 0.0008 YYYZ= 0.0000 ZZZX= 7.7848 ZZZY= 0.0011 XXYY= -234.0461 XXZZ= -209.5446 YYZZ= -135.7489 XXYZ= 0.0004 YYXZ= -4.0927 ZZXY= -0.0009 N-N= 6.769821970086D+02 E-N=-2.519163657896D+03 KE= 4.960242470455D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151931 29.025969 2 O -19.151926 29.025954 3 O -10.276468 15.888603 4 O -10.237946 15.886699 5 O -10.237762 15.895182 6 O -10.191982 15.895067 7 O -10.191954 15.885714 8 O -10.185117 15.874732 9 O -10.184272 15.888874 10 O -10.182303 15.882731 11 O -10.182120 15.889083 12 O -1.082048 2.272797 13 O -0.991778 2.736021 14 O -0.862729 1.370049 15 O -0.752383 1.585356 16 O -0.749603 1.504997 17 O -0.741324 1.508733 18 O -0.641664 1.710265 19 O -0.618446 1.579834 20 O -0.592364 1.504634 21 O -0.587888 1.482063 22 O -0.527977 1.018938 23 O -0.509688 1.090333 24 O -0.497722 1.537916 25 O -0.485275 1.473838 26 O -0.448274 1.149772 27 O -0.438070 1.530477 28 O -0.433440 1.390940 29 O -0.405305 1.381531 30 O -0.405131 1.341163 31 O -0.395011 1.177639 32 O -0.386064 1.201672 33 O -0.376090 1.488331 34 O -0.351916 1.595910 35 O -0.335987 2.230243 36 O -0.323633 1.655861 37 O -0.307104 1.458982 38 O -0.299948 1.564904 39 O -0.262225 2.082171 40 O -0.261326 1.599994 41 O -0.237794 1.748153 42 V 0.012085 1.420159 43 V 0.081560 0.928795 44 V 0.101652 1.056808 45 V 0.109310 0.993264 46 V 0.130643 1.882493 47 V 0.136114 1.164349 48 V 0.140496 1.540051 49 V 0.145127 1.059134 50 V 0.154721 1.195112 51 V 0.172130 1.350373 52 V 0.173166 1.561107 53 V 0.176285 1.275467 54 V 0.202004 1.733859 55 V 0.205586 1.205006 56 V 0.210717 1.594492 57 V 0.220474 1.679215 58 V 0.223799 1.683660 59 V 0.227888 1.186934 60 V 0.240037 1.564415 61 V 0.246880 1.889353 62 V 0.255417 1.659371 63 V 0.280633 1.671445 64 V 0.317056 2.498273 65 V 0.345359 1.894188 66 V 0.398467 2.186916 67 V 0.422524 2.112703 68 V 0.487763 1.682500 69 V 0.500466 1.875737 70 V 0.516202 1.796459 71 V 0.538639 1.935767 72 V 0.552013 2.647623 73 V 0.555018 2.024734 74 V 0.564128 2.298855 75 V 0.595912 2.314113 76 V 0.596050 2.435459 77 V 0.611444 2.341406 78 V 0.622426 2.204283 79 V 0.635377 2.524192 80 V 0.640645 2.285686 81 V 0.667474 2.359264 82 V 0.675291 2.461692 83 V 0.678925 2.701670 84 V 0.710907 2.371211 85 V 0.711385 2.257742 86 V 0.768085 2.206190 87 V 0.784331 2.157248 88 V 0.808169 2.692367 89 V 0.811240 2.252221 90 V 0.824850 2.391063 91 V 0.831845 2.608730 92 V 0.845807 2.789158 93 V 0.848590 2.792030 94 V 0.852521 2.491018 95 V 0.865078 2.688820 96 V 0.867917 2.609048 97 V 0.880523 2.584186 98 V 0.899007 2.531810 99 V 0.916490 2.691246 100 V 0.921066 2.406891 101 V 0.934348 2.523081 102 V 0.940910 2.858898 103 V 0.949301 2.800266 104 V 0.964107 2.542579 105 V 1.027816 2.599227 106 V 1.031729 2.802469 107 V 1.088230 2.311023 108 V 1.106568 2.872870 109 V 1.112703 3.113471 110 V 1.160080 2.386213 111 V 1.174849 2.557285 112 V 1.198443 2.561806 113 V 1.213404 2.288360 114 V 1.256455 2.484099 115 V 1.304880 2.608823 116 V 1.330112 2.550616 117 V 1.372801 2.939625 118 V 1.392196 2.870222 119 V 1.485092 2.626697 120 V 1.488967 2.678649 121 V 1.533108 2.726780 122 V 1.583037 2.743062 123 V 1.609403 2.757106 124 V 1.627354 2.904493 125 V 1.638740 2.834208 126 V 1.671611 2.898232 127 V 1.699382 2.985757 128 V 1.712210 3.008962 129 V 1.744092 2.989186 130 V 1.766332 3.033543 131 V 1.771459 3.112842 132 V 1.781095 3.046496 133 V 1.835606 3.348646 134 V 1.837743 3.058217 135 V 1.871318 3.326928 136 V 1.906335 3.274898 137 V 1.925922 3.387214 138 V 1.932813 3.290727 139 V 1.997584 3.551736 140 V 2.010862 3.850501 141 V 2.014843 3.694629 142 V 2.021749 3.390796 143 V 2.052090 3.638228 144 V 2.056975 3.502996 145 V 2.073272 3.516614 146 V 2.096363 3.528273 147 V 2.125828 3.542123 148 V 2.129949 3.629589 149 V 2.187682 3.453684 150 V 2.210440 3.739969 151 V 2.216400 3.878224 152 V 2.244278 3.808734 153 V 2.262927 3.669166 154 V 2.310896 3.760902 155 V 2.366873 3.767725 156 V 2.373552 3.815773 157 V 2.391511 3.785390 158 V 2.412548 3.733936 159 V 2.441677 4.008223 160 V 2.463474 3.888577 161 V 2.469055 3.938636 162 V 2.489433 3.946311 163 V 2.544871 3.988532 164 V 2.573045 4.037166 165 V 2.623744 4.312589 166 V 2.670233 4.163588 167 V 2.676710 4.200375 168 V 2.695786 4.183837 169 V 2.706652 4.235923 170 V 2.727399 4.239577 171 V 2.777288 4.474929 172 V 2.820885 4.340018 173 V 2.825925 4.374504 174 V 2.869486 4.648715 175 V 2.898931 4.626529 176 V 2.926669 4.663110 177 V 2.991263 4.592143 178 V 3.156317 5.127242 179 V 4.017950 10.852472 180 V 4.175346 10.155356 181 V 4.214385 10.608685 182 V 4.267963 10.212980 183 V 4.274317 10.389234 184 V 4.415091 10.640125 185 V 4.428420 10.560452 186 V 4.560528 10.555835 187 V 4.565023 10.637700 188 V 4.713286 11.133454 189 V 5.032400 12.110236 Total kinetic energy from orbitals= 4.960242470455D+02 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 0.000075618 0.000308720 -0.000037363 2 6 0.000076272 -0.000307590 -0.000039732 3 6 -0.000024558 0.000251296 -0.000400275 4 1 -0.000328484 -0.000201813 0.000279031 5 1 0.000437074 -0.000195904 0.000301777 6 6 -0.000025209 -0.000250885 -0.000397479 7 1 -0.000328115 0.000201220 0.000277722 8 1 0.000437091 0.000195383 0.000301445 9 1 -0.000021908 0.000439424 0.000031201 10 1 -0.000021902 -0.000439451 0.000030784 11 6 0.000060673 -0.000062095 0.000185457 12 1 -0.000307119 0.000149492 -0.000005691 13 6 0.000061279 0.000060697 0.000187347 14 1 -0.000306402 -0.000150873 -0.000004656 15 6 -0.000390506 -0.000063744 0.000195680 16 1 0.000366229 0.000378518 -0.000190379 17 6 -0.000390173 0.000064198 0.000193352 18 1 0.000366472 -0.000378397 -0.000189836 19 8 -0.000086298 -0.000059643 -0.000158510 20 8 -0.000090209 0.000065644 -0.000162477 21 6 0.000025866 -0.000004556 0.000149009 22 1 0.000279902 -0.000000842 -0.000203382 23 1 0.000134405 0.000001199 -0.000343024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439451 RMS 0.000235240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000565766 RMS 0.000151732 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00373 0.00649 0.01164 0.01567 0.01649 Eigenvalues --- 0.01865 0.01939 0.02843 0.03150 0.03652 Eigenvalues --- 0.04208 0.04423 0.04456 0.04936 0.04982 Eigenvalues --- 0.05170 0.05216 0.05521 0.06591 0.06984 Eigenvalues --- 0.07559 0.07649 0.07760 0.07761 0.08211 Eigenvalues --- 0.08289 0.08723 0.09581 0.10005 0.10286 Eigenvalues --- 0.11908 0.12081 0.12299 0.15988 0.15998 Eigenvalues --- 0.16326 0.19038 0.20816 0.23679 0.24352 Eigenvalues --- 0.25019 0.25607 0.27316 0.27359 0.28040 Eigenvalues --- 0.30210 0.33345 0.33997 0.34328 0.34328 Eigenvalues --- 0.34346 0.34346 0.34394 0.34394 0.34424 Eigenvalues --- 0.34424 0.35269 0.35269 0.38018 0.38940 Eigenvalues --- 0.41604 0.42818 0.51493 RFO step: Lambda=-1.78179954D-05 EMin= 3.73381716D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269571 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93648 0.00018 0.00000 0.00062 0.00062 2.93709 R2 2.06621 0.00044 0.00000 0.00127 0.00127 2.06748 R3 2.93112 0.00022 0.00000 0.00064 0.00064 2.93177 R4 2.86186 -0.00003 0.00000 0.00011 0.00011 2.86197 R5 2.93647 0.00018 0.00000 0.00062 0.00062 2.93709 R6 2.06621 0.00044 0.00000 0.00127 0.00127 2.06748 R7 2.93113 0.00022 0.00000 0.00064 0.00064 2.93177 R8 2.86187 -0.00003 0.00000 0.00011 0.00011 2.86198 R9 2.06750 0.00046 0.00000 0.00135 0.00135 2.06885 R10 2.06671 0.00057 0.00000 0.00164 0.00164 2.06835 R11 2.93709 0.00020 0.00000 0.00058 0.00058 2.93767 R12 2.06750 0.00046 0.00000 0.00135 0.00135 2.06885 R13 2.06671 0.00057 0.00000 0.00164 0.00164 2.06835 R14 2.06780 0.00005 0.00000 0.00015 0.00015 2.06795 R15 2.93769 0.00025 0.00000 0.00037 0.00037 2.93805 R16 2.69892 -0.00024 0.00000 -0.00061 -0.00061 2.69831 R17 2.06780 0.00005 0.00000 0.00015 0.00015 2.06795 R18 2.69893 -0.00024 0.00000 -0.00062 -0.00062 2.69831 R19 2.05241 0.00055 0.00000 0.00157 0.00157 2.05398 R20 2.53085 0.00029 0.00000 0.00078 0.00078 2.53163 R21 2.05241 0.00055 0.00000 0.00157 0.00157 2.05398 R22 2.66984 -0.00027 0.00000 -0.00056 -0.00056 2.66928 R23 2.66987 -0.00028 0.00000 -0.00057 -0.00057 2.66930 R24 2.07334 -0.00023 0.00000 -0.00067 -0.00067 2.07268 R25 2.08451 -0.00033 0.00000 -0.00098 -0.00098 2.08352 A1 1.93312 -0.00004 0.00000 -0.00028 -0.00028 1.93284 A2 1.89879 0.00016 0.00000 0.00142 0.00142 1.90021 A3 1.88656 -0.00006 0.00000 -0.00073 -0.00073 1.88583 A4 1.91861 -0.00002 0.00000 0.00003 0.00003 1.91864 A5 1.96731 0.00003 0.00000 0.00043 0.00043 1.96773 A6 1.85675 -0.00007 0.00000 -0.00084 -0.00084 1.85591 A7 1.93313 -0.00004 0.00000 -0.00028 -0.00028 1.93285 A8 1.89881 0.00016 0.00000 0.00141 0.00141 1.90023 A9 1.88656 -0.00006 0.00000 -0.00073 -0.00073 1.88583 A10 1.91861 -0.00002 0.00000 0.00003 0.00003 1.91864 A11 1.96731 0.00003 0.00000 0.00043 0.00043 1.96773 A12 1.85672 -0.00007 0.00000 -0.00083 -0.00083 1.85589 A13 1.90150 0.00005 0.00000 0.00090 0.00090 1.90239 A14 1.90252 -0.00001 0.00000 -0.00043 -0.00043 1.90209 A15 1.91088 -0.00001 0.00000 0.00005 0.00005 1.91093 A16 1.86714 -0.00003 0.00000 -0.00054 -0.00054 1.86660 A17 1.94417 -0.00002 0.00000 0.00056 0.00056 1.94473 A18 1.93659 0.00002 0.00000 -0.00054 -0.00054 1.93605 A19 1.91088 -0.00001 0.00000 0.00005 0.00005 1.91093 A20 1.90151 0.00005 0.00000 0.00089 0.00089 1.90240 A21 1.90251 -0.00001 0.00000 -0.00043 -0.00043 1.90209 A22 1.94418 -0.00002 0.00000 0.00056 0.00056 1.94473 A23 1.93659 0.00002 0.00000 -0.00054 -0.00054 1.93605 A24 1.86712 -0.00003 0.00000 -0.00054 -0.00054 1.86659 A25 1.90963 0.00003 0.00000 0.00081 0.00081 1.91045 A26 1.91142 -0.00002 0.00000 0.00009 0.00009 1.91151 A27 1.98724 0.00014 0.00000 0.00144 0.00144 1.98868 A28 1.95203 0.00009 0.00000 0.00089 0.00089 1.95292 A29 1.87193 -0.00020 0.00000 -0.00341 -0.00341 1.86852 A30 1.83122 -0.00004 0.00000 0.00014 0.00014 1.83136 A31 1.91142 -0.00002 0.00000 0.00009 0.00009 1.91151 A32 1.90967 0.00003 0.00000 0.00080 0.00080 1.91047 A33 1.98718 0.00014 0.00000 0.00147 0.00147 1.98865 A34 1.95202 0.00009 0.00000 0.00089 0.00089 1.95291 A35 1.83123 -0.00004 0.00000 0.00013 0.00013 1.83137 A36 1.87196 -0.00020 0.00000 -0.00342 -0.00342 1.86854 A37 2.12468 -0.00009 0.00000 -0.00058 -0.00058 2.12410 A38 1.99680 0.00000 0.00000 0.00008 0.00008 1.99688 A39 2.16160 0.00009 0.00000 0.00050 0.00050 2.16210 A40 1.99680 0.00000 0.00000 0.00008 0.00008 1.99688 A41 2.12468 -0.00009 0.00000 -0.00058 -0.00058 2.12410 A42 2.16160 0.00009 0.00000 0.00050 0.00050 2.16210 A43 1.90427 -0.00009 0.00000 -0.00041 -0.00041 1.90386 A44 1.90427 -0.00009 0.00000 -0.00041 -0.00041 1.90386 A45 1.88987 0.00025 0.00000 0.00107 0.00107 1.89095 A46 1.90441 -0.00015 0.00000 -0.00101 -0.00101 1.90339 A47 1.92873 -0.00009 0.00000 -0.00050 -0.00050 1.92823 A48 1.90443 -0.00015 0.00000 -0.00102 -0.00102 1.90340 A49 1.92869 -0.00009 0.00000 -0.00049 -0.00049 1.92820 A50 1.90736 0.00022 0.00000 0.00192 0.00192 1.90928 D1 -1.03388 0.00001 0.00000 0.00149 0.00149 -1.03239 D2 0.99788 0.00000 0.00000 0.00110 0.00110 0.99898 D3 3.11925 0.00001 0.00000 0.00021 0.00021 3.11945 D4 1.07679 0.00007 0.00000 0.00227 0.00227 1.07906 D5 3.10855 0.00005 0.00000 0.00189 0.00189 3.11043 D6 -1.05327 0.00007 0.00000 0.00099 0.00099 -1.05228 D7 3.08613 0.00004 0.00000 0.00164 0.00164 3.08776 D8 -1.16530 0.00002 0.00000 0.00125 0.00125 -1.16405 D9 0.95607 0.00004 0.00000 0.00035 0.00035 0.95642 D10 1.05364 -0.00008 0.00000 -0.00099 -0.00099 1.05266 D11 -3.08419 0.00004 0.00000 0.00070 0.00070 -3.08349 D12 -0.99006 -0.00010 0.00000 -0.00213 -0.00213 -0.99218 D13 -3.10999 -0.00003 0.00000 -0.00041 -0.00041 -3.11040 D14 -0.96463 0.00008 0.00000 0.00128 0.00128 -0.96336 D15 1.12950 -0.00006 0.00000 -0.00155 -0.00155 1.12795 D16 -0.97494 -0.00005 0.00000 -0.00040 -0.00040 -0.97533 D17 1.17042 0.00006 0.00000 0.00129 0.00129 1.17171 D18 -3.01863 -0.00008 0.00000 -0.00154 -0.00154 -3.02018 D19 -1.00792 -0.00005 0.00000 -0.00042 -0.00042 -1.00835 D20 2.11849 -0.00006 0.00000 -0.00027 -0.00027 2.11822 D21 3.13280 0.00002 0.00000 0.00017 0.00017 3.13297 D22 -0.02398 0.00001 0.00000 0.00032 0.00032 -0.02365 D23 1.02884 0.00008 0.00000 0.00044 0.00044 1.02928 D24 -2.12793 0.00007 0.00000 0.00059 0.00059 -2.12734 D25 -3.11924 -0.00001 0.00000 -0.00021 -0.00021 -3.11946 D26 1.03387 -0.00001 0.00000 -0.00149 -0.00149 1.03238 D27 -0.99787 0.00000 0.00000 -0.00111 -0.00111 -0.99898 D28 1.05326 -0.00007 0.00000 -0.00099 -0.00099 1.05227 D29 -1.07682 -0.00007 0.00000 -0.00227 -0.00227 -1.07908 D30 -3.10856 -0.00005 0.00000 -0.00188 -0.00188 -3.11044 D31 -0.95606 -0.00004 0.00000 -0.00036 -0.00036 -0.95642 D32 -3.08614 -0.00004 0.00000 -0.00163 -0.00163 -3.08777 D33 1.16531 -0.00002 0.00000 -0.00125 -0.00125 1.16405 D34 3.08428 -0.00004 0.00000 -0.00074 -0.00074 3.08354 D35 -1.05356 0.00008 0.00000 0.00095 0.00095 -1.05261 D36 0.99016 0.00010 0.00000 0.00208 0.00208 0.99225 D37 0.96470 -0.00008 0.00000 -0.00130 -0.00130 0.96340 D38 3.11005 0.00003 0.00000 0.00038 0.00038 3.11043 D39 -1.12942 0.00006 0.00000 0.00152 0.00152 -1.12790 D40 -1.17032 -0.00006 0.00000 -0.00133 -0.00133 -1.17165 D41 0.97502 0.00005 0.00000 0.00036 0.00036 0.97538 D42 3.01874 0.00008 0.00000 0.00150 0.00150 3.02024 D43 -2.11847 0.00006 0.00000 0.00026 0.00026 -2.11821 D44 1.00793 0.00005 0.00000 0.00042 0.00042 1.00835 D45 0.02400 -0.00001 0.00000 -0.00033 -0.00033 0.02366 D46 -3.13278 -0.00002 0.00000 -0.00017 -0.00017 -3.13296 D47 2.12792 -0.00007 0.00000 -0.00059 -0.00059 2.12733 D48 -1.02886 -0.00008 0.00000 -0.00043 -0.00043 -1.02929 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.10430 0.00004 0.00000 0.00151 0.00151 2.10580 D51 -2.10071 0.00001 0.00000 0.00084 0.00084 -2.09987 D52 -2.10428 -0.00004 0.00000 -0.00151 -0.00151 -2.10579 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 2.07820 -0.00004 0.00000 -0.00067 -0.00067 2.07753 D55 2.10070 -0.00001 0.00000 -0.00084 -0.00084 2.09987 D56 -2.07818 0.00003 0.00000 0.00067 0.00067 -2.07752 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D59 -2.12009 -0.00008 0.00000 -0.00163 -0.00164 -2.12172 D60 2.13944 0.00014 0.00000 0.00190 0.00190 2.14134 D61 2.11993 0.00008 0.00000 0.00170 0.00170 2.12163 D62 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00006 D63 -2.02375 0.00021 0.00000 0.00357 0.00357 -2.02018 D64 -2.13962 -0.00014 0.00000 -0.00182 -0.00182 -2.14145 D65 2.02354 -0.00021 0.00000 -0.00349 -0.00349 2.02005 D66 -0.00012 0.00000 0.00000 0.00005 0.00005 -0.00007 D67 -1.88901 -0.00005 0.00000 -0.00195 -0.00195 -1.89096 D68 2.27892 -0.00003 0.00000 -0.00148 -0.00148 2.27744 D69 0.20067 -0.00002 0.00000 -0.00095 -0.00095 0.19972 D70 1.88919 0.00005 0.00000 0.00188 0.00188 1.89107 D71 -0.20047 0.00002 0.00000 0.00086 0.00086 -0.19960 D72 -2.27872 0.00003 0.00000 0.00140 0.00140 -2.27732 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12605 0.00001 0.00000 -0.00014 -0.00014 -3.12619 D75 3.12604 -0.00001 0.00000 0.00016 0.00016 3.12619 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -0.33489 -0.00002 0.00000 0.00132 0.00132 -0.33357 D78 -2.40577 0.00010 0.00000 0.00251 0.00251 -2.40327 D79 1.77979 -0.00003 0.00000 0.00109 0.00109 1.78088 D80 0.33481 0.00003 0.00000 -0.00129 -0.00129 0.33352 D81 2.40568 -0.00009 0.00000 -0.00247 -0.00247 2.40321 D82 -1.77990 0.00003 0.00000 -0.00105 -0.00105 -1.78095 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.016139 0.001800 NO RMS Displacement 0.002695 0.001200 NO Predicted change in Energy=-8.911228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507485 0.696260 0.001103 2 6 0 2.507429 3.287849 0.001356 3 6 0 2.411100 1.214638 1.463179 4 1 0 1.502099 0.814669 1.923941 5 1 0 3.257803 0.823651 2.036071 6 6 0 2.411067 2.769184 1.463329 7 1 0 1.502053 3.169027 1.924177 8 1 0 3.257753 3.160098 2.036297 9 1 0 2.531587 4.381415 -0.021051 10 1 0 2.531690 -0.397301 -0.021512 11 6 0 1.282253 2.769481 -0.796866 12 1 0 1.309198 3.177620 -1.811862 13 6 0 1.282270 1.214730 -0.796993 14 1 0 1.309168 0.806763 -1.812061 15 6 0 3.728842 2.661984 -0.639058 16 1 0 4.534384 3.267937 -1.045645 17 6 0 3.728868 1.322301 -0.639191 18 1 0 4.534436 0.716462 -1.045897 19 8 0 0.024033 3.137279 -0.230774 20 8 0 0.024099 0.846802 -0.230872 21 6 0 -0.581622 1.992005 0.332027 22 1 0 -1.649469 1.991992 0.081623 23 1 0 -0.462614 1.991947 1.428139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591589 0.000000 3 C 1.554244 2.538584 0.000000 4 H 2.173046 3.289930 1.094788 0.000000 5 H 2.172626 3.282590 1.094524 1.759304 0.000000 6 C 2.538586 1.554240 1.554547 2.204204 2.197748 7 H 3.289937 2.173048 2.204206 2.354358 2.931888 8 H 3.282594 2.172623 2.197749 2.931891 2.336447 9 H 3.685301 1.094063 3.499419 4.191004 4.173348 10 H 1.094062 3.685301 2.194811 2.512711 2.500322 11 C 2.536966 1.551426 2.966419 3.357442 3.964163 12 H 3.298466 2.176159 3.974088 4.424587 4.913738 13 C 1.551425 2.536967 2.526388 2.758960 3.475907 14 H 2.176174 3.298499 3.479628 3.740988 4.313419 15 C 2.401164 1.514492 2.872395 3.865219 3.279888 16 H 3.437663 2.281481 3.875380 4.902215 4.135356 17 C 1.514491 2.401165 2.483559 3.433051 2.761807 18 H 2.281480 3.437663 3.324485 4.245545 3.337635 19 O 3.489968 2.498762 3.502016 3.495997 4.576979 20 O 2.498735 3.489924 2.950066 2.613186 3.949229 21 C 3.366161 3.366124 3.292444 2.874405 4.360046 22 H 4.354959 4.354938 4.359036 3.835701 5.409825 23 H 3.540724 3.540654 2.977192 2.343481 3.946645 6 7 8 9 10 6 C 0.000000 7 H 1.094789 0.000000 8 H 1.094524 1.759299 0.000000 9 H 2.194811 2.512715 2.500323 0.000000 10 H 3.499419 4.191009 4.173348 4.778716 0.000000 11 C 2.526401 2.758990 3.475917 2.181985 3.491530 12 H 3.479628 3.741023 4.313410 2.479993 4.180897 13 C 2.966407 3.357432 3.964156 3.491529 2.181987 14 H 3.974098 4.424587 4.913759 4.180928 2.479999 15 C 2.483557 3.433054 2.761806 2.184444 3.342717 16 H 3.324482 4.245546 3.337631 2.510144 4.300419 17 C 2.872396 3.865224 3.279891 3.342718 2.184444 18 H 3.875381 4.902220 4.135360 4.300418 2.510144 19 O 2.950155 2.613306 3.949314 2.807078 4.338824 20 O 3.501927 3.495900 4.576890 4.338780 2.807069 21 C 3.292422 2.874374 4.360021 3.940306 3.940366 22 H 4.359024 3.835688 5.409810 4.816753 4.816788 23 H 2.977143 2.343393 3.946590 4.095723 4.095833 11 12 13 14 15 11 C 0.000000 12 H 1.094312 0.000000 13 C 1.554751 2.209891 0.000000 14 H 2.209888 2.370856 1.094313 0.000000 15 C 2.454029 2.737887 2.846964 3.266894 0.000000 16 H 3.299501 3.316184 3.854054 4.128776 1.086918 17 C 2.846949 3.266829 2.454041 2.737947 1.339683 18 H 3.854037 4.128700 3.299517 3.316250 2.144657 19 O 1.427884 2.037919 2.366424 3.095697 3.757421 20 O 2.366431 3.095758 1.427885 2.037930 4.145675 21 C 2.313632 3.094695 2.313641 3.094671 4.469001 22 H 3.157724 3.707385 3.157720 3.707335 5.467586 23 H 2.932536 3.878497 2.932559 3.878500 4.721288 16 17 18 19 20 16 H 0.000000 17 C 2.144658 0.000000 18 H 2.551475 1.086918 0.000000 19 O 4.585232 4.145691 5.183485 0.000000 20 O 5.183476 3.757411 4.585236 2.290477 0.000000 21 C 5.449724 4.469014 5.449746 1.412521 1.412530 22 H 6.413954 5.467593 6.413966 2.051800 2.051815 23 H 5.719943 4.721314 5.719985 2.073790 2.073780 21 22 23 21 C 0.000000 22 H 1.096813 0.000000 23 H 1.102554 1.794917 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 0.797551 -1.295790 -0.028632 2 6 0 0.797513 1.295800 -0.028481 3 6 0 0.704079 -0.777353 1.433613 4 1 0 -0.204007 -1.177297 1.896198 5 1 0 1.551918 -1.168322 2.004835 6 6 0 0.704057 0.777194 1.433701 7 1 0 -0.204036 1.177061 1.896341 8 1 0 1.551883 1.168125 2.004968 9 1 0 0.821634 2.389365 -0.050980 10 1 0 0.821704 -2.389352 -0.051251 11 6 0 -0.429252 0.777408 -0.824244 12 1 0 -0.404324 1.185506 -1.839308 13 6 0 -0.429246 -0.777343 -0.824310 14 1 0 -0.404370 -1.185350 -1.839412 15 6 0 2.017645 0.669901 -0.671300 16 1 0 2.822381 1.275832 -1.079512 17 6 0 2.017663 -0.669782 -0.671379 18 1 0 2.822416 -1.275643 -1.079663 19 8 0 -1.686341 1.145237 -0.255665 20 8 0 -1.686290 -1.145240 -0.255672 21 6 0 -2.290882 -0.000011 0.308385 22 1 0 -3.359225 -0.000026 0.060107 23 1 0 -2.169695 -0.000026 1.404258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109619 1.1805236 1.0817943 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 676.7913272272 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 2\Exo\Second Attempt\ProdOPt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000906 0.000004 Ang= 0.10 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. DSYEVD-2 returned Info= 27169 IAlg= 4 N= 189 NDim= 189 NE2= 3407097 trying DSYEV. SCF Done: E(RB3LYP) = -500.584879505 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000036664 0.000064688 -0.000007406 2 6 -0.000036502 -0.000064090 -0.000008710 3 6 -0.000034592 0.000028043 -0.000085178 4 1 -0.000039104 0.000013150 0.000024564 5 1 -0.000005307 -0.000025521 -0.000001017 6 6 -0.000035304 -0.000027995 -0.000083643 7 1 -0.000039157 -0.000013369 0.000024059 8 1 -0.000005214 0.000025245 -0.000001276 9 1 -0.000002906 -0.000009522 0.000007461 10 1 -0.000002968 0.000009456 0.000007291 11 6 0.000057776 0.000088399 -0.000088245 12 1 0.000109750 -0.000012059 -0.000015040 13 6 0.000058105 -0.000089056 -0.000086652 14 1 0.000110231 0.000011388 -0.000014399 15 6 0.000026696 -0.000134528 -0.000019080 16 1 -0.000018172 -0.000004384 0.000006112 17 6 0.000027021 0.000134870 -0.000019766 18 1 -0.000018193 0.000004362 0.000006215 19 8 0.000014837 -0.000106339 0.000073665 20 8 0.000012365 0.000109873 0.000071389 21 6 -0.000165905 -0.000003047 0.000220209 22 1 -0.000003835 -0.000000354 -0.000005693 23 1 0.000027041 0.000000789 -0.000004858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220209 RMS 0.000060029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150807 RMS 0.000040482 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.86D-06 DEPred=-8.91D-06 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 5.0454D-01 4.3876D-02 Trust test= 7.70D-01 RLast= 1.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00373 0.00648 0.01164 0.01606 0.01650 Eigenvalues --- 0.01866 0.01968 0.02809 0.03148 0.03650 Eigenvalues --- 0.04203 0.04419 0.04444 0.04934 0.05075 Eigenvalues --- 0.05159 0.05217 0.06019 0.06599 0.07029 Eigenvalues --- 0.07648 0.07668 0.07759 0.07764 0.08210 Eigenvalues --- 0.08685 0.08882 0.09648 0.09798 0.10287 Eigenvalues --- 0.11912 0.12071 0.12303 0.15937 0.15988 Eigenvalues --- 0.16337 0.19036 0.20780 0.24022 0.24356 Eigenvalues --- 0.25608 0.25671 0.27304 0.28013 0.28040 Eigenvalues --- 0.30206 0.32187 0.33439 0.34010 0.34328 Eigenvalues --- 0.34330 0.34346 0.34394 0.34396 0.34424 Eigenvalues --- 0.34456 0.35192 0.35269 0.38023 0.38918 Eigenvalues --- 0.42279 0.42821 0.51791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.23295570D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80542 0.19458 Iteration 1 RMS(Cart)= 0.00109258 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93709 -0.00007 -0.00012 -0.00003 -0.00015 2.93695 R2 2.06748 -0.00001 -0.00025 0.00030 0.00005 2.06753 R3 2.93177 -0.00015 -0.00013 -0.00021 -0.00034 2.93143 R4 2.86197 0.00003 -0.00002 0.00002 0.00000 2.86197 R5 2.93709 -0.00007 -0.00012 -0.00003 -0.00015 2.93694 R6 2.06748 -0.00001 -0.00025 0.00029 0.00005 2.06753 R7 2.93177 -0.00015 -0.00013 -0.00021 -0.00034 2.93143 R8 2.86198 0.00003 -0.00002 0.00002 0.00000 2.86198 R9 2.06885 0.00004 -0.00026 0.00043 0.00016 2.06901 R10 2.06835 0.00000 -0.00032 0.00042 0.00010 2.06845 R11 2.93767 -0.00006 -0.00011 0.00001 -0.00010 2.93757 R12 2.06885 0.00004 -0.00026 0.00043 0.00016 2.06901 R13 2.06835 0.00000 -0.00032 0.00042 0.00010 2.06845 R14 2.06795 0.00001 -0.00003 0.00007 0.00004 2.06799 R15 2.93805 -0.00008 -0.00007 0.00017 0.00010 2.93815 R16 2.69831 0.00010 0.00012 0.00006 0.00018 2.69849 R17 2.06795 0.00001 -0.00003 0.00007 0.00004 2.06799 R18 2.69831 0.00010 0.00012 0.00006 0.00018 2.69849 R19 2.05398 -0.00002 -0.00031 0.00035 0.00004 2.05402 R20 2.53163 -0.00009 -0.00015 -0.00005 -0.00020 2.53143 R21 2.05398 -0.00002 -0.00031 0.00035 0.00004 2.05402 R22 2.66928 0.00005 0.00011 -0.00010 0.00000 2.66928 R23 2.66930 0.00005 0.00011 -0.00011 0.00000 2.66929 R24 2.07268 0.00001 0.00013 -0.00015 -0.00002 2.07265 R25 2.08352 0.00000 0.00019 -0.00025 -0.00006 2.08346 A1 1.93284 -0.00001 0.00005 -0.00016 -0.00011 1.93273 A2 1.90021 -0.00006 -0.00028 -0.00018 -0.00045 1.89976 A3 1.88583 0.00004 0.00014 0.00018 0.00033 1.88616 A4 1.91864 0.00001 -0.00001 -0.00003 -0.00003 1.91861 A5 1.96773 0.00000 -0.00008 0.00012 0.00003 1.96777 A6 1.85591 0.00001 0.00016 0.00007 0.00024 1.85614 A7 1.93285 -0.00001 0.00006 -0.00017 -0.00011 1.93273 A8 1.90023 -0.00006 -0.00027 -0.00018 -0.00046 1.89977 A9 1.88583 0.00004 0.00014 0.00018 0.00033 1.88616 A10 1.91864 0.00001 -0.00001 -0.00003 -0.00003 1.91861 A11 1.96773 0.00000 -0.00008 0.00012 0.00003 1.96777 A12 1.85589 0.00001 0.00016 0.00008 0.00024 1.85613 A13 1.90239 0.00002 -0.00017 0.00028 0.00010 1.90250 A14 1.90209 -0.00001 0.00008 -0.00010 -0.00001 1.90207 A15 1.91093 0.00000 -0.00001 -0.00003 -0.00004 1.91090 A16 1.86660 0.00000 0.00011 -0.00014 -0.00004 1.86656 A17 1.94473 -0.00001 -0.00011 -0.00012 -0.00023 1.94450 A18 1.93605 0.00001 0.00010 0.00012 0.00022 1.93627 A19 1.91093 0.00000 -0.00001 -0.00003 -0.00004 1.91090 A20 1.90240 0.00002 -0.00017 0.00027 0.00010 1.90250 A21 1.90209 -0.00001 0.00008 -0.00010 -0.00001 1.90207 A22 1.94473 -0.00001 -0.00011 -0.00012 -0.00023 1.94450 A23 1.93605 0.00001 0.00010 0.00011 0.00022 1.93627 A24 1.86659 0.00000 0.00010 -0.00014 -0.00003 1.86655 A25 1.91045 -0.00001 -0.00016 0.00010 -0.00006 1.91039 A26 1.91151 0.00002 -0.00002 -0.00003 -0.00005 1.91146 A27 1.98868 -0.00006 -0.00028 -0.00044 -0.00072 1.98796 A28 1.95292 -0.00002 -0.00017 0.00033 0.00016 1.95308 A29 1.86852 0.00009 0.00066 0.00024 0.00091 1.86943 A30 1.83136 -0.00002 -0.00003 -0.00020 -0.00022 1.83114 A31 1.91151 0.00001 -0.00002 -0.00003 -0.00005 1.91146 A32 1.91047 -0.00001 -0.00016 0.00009 -0.00007 1.91040 A33 1.98865 -0.00006 -0.00029 -0.00043 -0.00071 1.98794 A34 1.95291 -0.00002 -0.00017 0.00034 0.00016 1.95307 A35 1.83137 -0.00002 -0.00003 -0.00020 -0.00023 1.83114 A36 1.86854 0.00009 0.00067 0.00024 0.00090 1.86944 A37 2.12410 0.00000 0.00011 -0.00016 -0.00005 2.12405 A38 1.99688 -0.00001 -0.00002 -0.00002 -0.00004 1.99684 A39 2.16210 0.00001 -0.00010 0.00018 0.00009 2.16219 A40 1.99688 -0.00001 -0.00002 -0.00003 -0.00004 1.99684 A41 2.12410 0.00000 0.00011 -0.00016 -0.00005 2.12405 A42 2.16210 0.00001 -0.00010 0.00018 0.00009 2.16219 A43 1.90386 0.00008 0.00008 0.00027 0.00035 1.90421 A44 1.90386 0.00009 0.00008 0.00027 0.00035 1.90421 A45 1.89095 -0.00014 -0.00021 -0.00042 -0.00063 1.89032 A46 1.90339 0.00003 0.00020 -0.00020 0.00000 1.90339 A47 1.92823 0.00003 0.00010 0.00003 0.00013 1.92836 A48 1.90340 0.00003 0.00020 -0.00020 0.00000 1.90340 A49 1.92820 0.00003 0.00010 0.00005 0.00014 1.92834 A50 1.90928 0.00001 -0.00037 0.00072 0.00035 1.90962 D1 -1.03239 0.00000 -0.00029 0.00010 -0.00019 -1.03258 D2 0.99898 0.00000 -0.00021 0.00003 -0.00019 0.99879 D3 3.11945 0.00001 -0.00004 0.00009 0.00005 3.11950 D4 1.07906 -0.00002 -0.00044 -0.00015 -0.00060 1.07847 D5 3.11043 -0.00002 -0.00037 -0.00023 -0.00059 3.10984 D6 -1.05228 -0.00002 -0.00019 -0.00016 -0.00036 -1.05264 D7 3.08776 -0.00002 -0.00032 -0.00006 -0.00038 3.08738 D8 -1.16405 -0.00002 -0.00024 -0.00014 -0.00038 -1.16443 D9 0.95642 -0.00002 -0.00007 -0.00007 -0.00014 0.95628 D10 1.05266 0.00003 0.00019 0.00015 0.00034 1.05300 D11 -3.08349 0.00001 -0.00014 0.00061 0.00047 -3.08302 D12 -0.99218 0.00008 0.00041 0.00069 0.00111 -0.99108 D13 -3.11040 -0.00001 0.00008 -0.00018 -0.00010 -3.11050 D14 -0.96336 -0.00003 -0.00025 0.00027 0.00003 -0.96333 D15 1.12795 0.00004 0.00030 0.00036 0.00066 1.12861 D16 -0.97533 0.00001 0.00008 -0.00002 0.00006 -0.97527 D17 1.17171 -0.00001 -0.00025 0.00044 0.00019 1.17190 D18 -3.02018 0.00006 0.00030 0.00053 0.00083 -3.01935 D19 -1.00835 0.00002 0.00008 0.00008 0.00017 -1.00818 D20 2.11822 0.00002 0.00005 0.00016 0.00022 2.11843 D21 3.13297 0.00000 -0.00003 0.00009 0.00005 3.13302 D22 -0.02365 0.00000 -0.00006 0.00017 0.00010 -0.02355 D23 1.02928 -0.00002 -0.00009 0.00001 -0.00008 1.02920 D24 -2.12734 -0.00002 -0.00012 0.00009 -0.00003 -2.12737 D25 -3.11946 -0.00001 0.00004 -0.00009 -0.00005 -3.11950 D26 1.03238 0.00000 0.00029 -0.00009 0.00020 1.03257 D27 -0.99898 0.00000 0.00022 -0.00003 0.00019 -0.99879 D28 1.05227 0.00002 0.00019 0.00017 0.00036 1.05263 D29 -1.07908 0.00002 0.00044 0.00016 0.00060 -1.07848 D30 -3.11044 0.00002 0.00037 0.00023 0.00060 -3.10984 D31 -0.95642 0.00002 0.00007 0.00007 0.00014 -0.95627 D32 -3.08777 0.00002 0.00032 0.00007 0.00039 -3.08738 D33 1.16405 0.00002 0.00024 0.00014 0.00038 1.16443 D34 3.08354 -0.00001 0.00014 -0.00063 -0.00049 3.08305 D35 -1.05261 -0.00003 -0.00018 -0.00017 -0.00036 -1.05297 D36 0.99225 -0.00008 -0.00041 -0.00072 -0.00113 0.99112 D37 0.96340 0.00003 0.00025 -0.00029 -0.00004 0.96336 D38 3.11043 0.00001 -0.00007 0.00016 0.00009 3.11052 D39 -1.12790 -0.00004 -0.00030 -0.00038 -0.00068 -1.12858 D40 -1.17165 0.00001 0.00026 -0.00047 -0.00021 -1.17186 D41 0.97538 -0.00001 -0.00007 -0.00001 -0.00008 0.97530 D42 3.02024 -0.00006 -0.00029 -0.00056 -0.00085 3.01939 D43 -2.11821 -0.00002 -0.00005 -0.00017 -0.00022 -2.11843 D44 1.00835 -0.00002 -0.00008 -0.00009 -0.00017 1.00819 D45 0.02366 0.00000 0.00007 -0.00017 -0.00011 0.02355 D46 -3.13296 0.00000 0.00003 -0.00009 -0.00006 -3.13301 D47 2.12733 0.00002 0.00012 -0.00009 0.00003 2.12736 D48 -1.02929 0.00002 0.00008 0.00000 0.00008 -1.02921 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.10580 0.00001 -0.00029 0.00025 -0.00005 2.10575 D51 -2.09987 0.00001 -0.00016 0.00007 -0.00010 -2.09997 D52 -2.10579 -0.00001 0.00029 -0.00025 0.00004 -2.10575 D53 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D54 2.07753 0.00000 0.00013 -0.00019 -0.00005 2.07747 D55 2.09987 -0.00001 0.00016 -0.00007 0.00010 2.09996 D56 -2.07752 0.00000 -0.00013 0.00018 0.00005 -2.07747 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 D59 -2.12172 0.00001 0.00032 -0.00030 0.00002 -2.12170 D60 2.14134 -0.00007 -0.00037 -0.00063 -0.00100 2.14034 D61 2.12163 -0.00001 -0.00033 0.00034 0.00001 2.12164 D62 -0.00006 0.00000 -0.00001 0.00003 0.00002 -0.00004 D63 -2.02018 -0.00009 -0.00070 -0.00030 -0.00100 -2.02118 D64 -2.14145 0.00008 0.00036 0.00068 0.00104 -2.14041 D65 2.02005 0.00009 0.00068 0.00037 0.00104 2.02109 D66 -0.00007 0.00000 -0.00001 0.00003 0.00003 -0.00005 D67 -1.89096 0.00005 0.00038 0.00085 0.00123 -1.88973 D68 2.27744 0.00003 0.00029 0.00083 0.00112 2.27856 D69 0.19972 0.00002 0.00018 0.00043 0.00062 0.20034 D70 1.89107 -0.00005 -0.00037 -0.00090 -0.00127 1.88979 D71 -0.19960 -0.00002 -0.00017 -0.00049 -0.00066 -0.20026 D72 -2.27732 -0.00003 -0.00027 -0.00089 -0.00116 -2.27849 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12619 0.00000 0.00003 -0.00008 -0.00005 -3.12624 D75 3.12619 0.00000 -0.00003 0.00008 0.00005 3.12624 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33357 0.00000 -0.00026 -0.00070 -0.00095 -0.33453 D78 -2.40327 0.00002 -0.00049 -0.00010 -0.00059 -2.40386 D79 1.78088 -0.00004 -0.00021 -0.00089 -0.00110 1.77978 D80 0.33352 0.00000 0.00025 0.00072 0.00097 0.33449 D81 2.40321 -0.00002 0.00048 0.00013 0.00061 2.40382 D82 -1.78095 0.00004 0.00020 0.00092 0.00112 -1.77982 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005962 0.001800 NO RMS Displacement 0.001093 0.001200 YES Predicted change in Energy=-9.085038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507474 0.696369 0.000619 2 6 0 2.507425 3.287742 0.000867 3 6 0 2.409885 1.214668 1.462559 4 1 0 1.500329 0.814904 1.922610 5 1 0 3.256029 0.823437 2.036213 6 6 0 2.409855 2.769162 1.462707 7 1 0 1.500284 3.168803 1.922837 8 1 0 3.255981 3.160318 2.036437 9 1 0 2.531551 4.381336 -0.021445 10 1 0 2.531643 -0.397220 -0.021898 11 6 0 1.282538 2.769510 -0.797539 12 1 0 1.309698 3.177822 -1.812480 13 6 0 1.282557 1.214706 -0.797671 14 1 0 1.309690 0.806571 -1.812684 15 6 0 3.729152 2.661928 -0.638997 16 1 0 4.534833 3.267969 -1.045241 17 6 0 3.729176 1.322352 -0.639126 18 1 0 4.534880 0.716419 -1.045486 19 8 0 0.024618 3.137021 -0.230352 20 8 0 0.024673 0.847062 -0.230489 21 6 0 -0.580360 1.991997 0.333690 22 1 0 -1.648540 1.991991 0.084767 23 1 0 -0.459459 1.991925 1.429563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591373 0.000000 3 C 1.554165 2.538443 0.000000 4 H 2.173118 3.289721 1.094875 0.000000 5 H 2.172585 3.282658 1.094577 1.759392 0.000000 6 C 2.538444 1.554162 1.554494 2.204058 2.197900 7 H 3.289724 2.173119 2.204058 2.353899 2.931933 8 H 3.282661 2.172583 2.197901 2.931934 2.336881 9 H 3.685112 1.094088 3.499265 4.190728 4.173424 10 H 1.094088 3.685112 2.194680 2.512760 2.500112 11 C 2.536816 1.551246 2.965887 3.356654 3.963838 12 H 3.298425 2.175973 3.973697 4.423869 4.913631 13 C 1.551245 2.536817 2.525769 2.758114 3.475425 14 H 2.175983 3.298446 3.479108 3.740165 4.313065 15 C 2.401047 1.514492 2.872553 3.865356 3.280342 16 H 3.437605 2.281472 3.875630 4.902436 4.135992 17 C 1.514491 2.401047 2.483789 3.433330 2.762286 18 H 2.281472 3.437606 3.324778 4.245915 3.338231 19 O 3.489227 2.498100 3.500127 3.493593 4.575151 20 O 2.498084 3.489198 2.948014 2.610447 3.947171 21 C 3.365161 3.365136 3.289400 2.870450 4.356833 22 H 4.354098 4.354084 4.355842 3.831263 5.406335 23 H 3.538791 3.538744 2.972937 2.338642 3.941858 6 7 8 9 10 6 C 0.000000 7 H 1.094875 0.000000 8 H 1.094577 1.759389 0.000000 9 H 2.194681 2.512764 2.500112 0.000000 10 H 3.499265 4.190730 4.173426 4.778556 0.000000 11 C 2.525777 2.758132 3.475432 2.181820 3.491426 12 H 3.479108 3.740187 4.313059 2.479753 4.180940 13 C 2.965879 3.356645 3.963833 3.491426 2.181822 14 H 3.973702 4.423866 4.913645 4.180960 2.479757 15 C 2.483788 3.433332 2.762286 2.184487 3.342637 16 H 3.324777 4.245916 3.338231 2.510156 4.300419 17 C 2.872554 3.865359 3.280346 3.342637 2.184486 18 H 3.875631 4.902439 4.135997 4.300419 2.510156 19 O 2.948071 2.610522 3.947224 2.806541 4.338143 20 O 3.500068 3.493527 4.575092 4.338114 2.806537 21 C 3.289384 2.870425 4.356815 3.939423 3.939462 22 H 4.355832 3.831251 5.406323 4.815953 4.815977 23 H 2.972904 2.338580 3.941819 4.094002 4.094075 11 12 13 14 15 11 C 0.000000 12 H 1.094332 0.000000 13 C 1.554803 2.210067 0.000000 14 H 2.210065 2.371251 1.094332 0.000000 15 C 2.454105 2.738059 2.847008 3.267061 0.000000 16 H 3.299582 3.316365 3.854151 4.129043 1.086942 17 C 2.846998 3.267018 2.454113 2.738098 1.339576 18 H 3.854139 4.128994 3.299593 3.316410 2.144629 19 O 1.427980 2.038681 2.366338 3.096156 3.757163 20 O 2.366342 3.096195 1.427981 2.038688 4.145333 21 C 2.313999 3.095891 2.314004 3.095876 4.468425 22 H 3.158198 3.709030 3.158195 3.708998 5.467377 23 H 2.932434 3.879060 2.932449 3.879062 4.719354 16 17 18 19 20 16 H 0.000000 17 C 2.144630 0.000000 18 H 2.551550 1.086942 0.000000 19 O 4.585109 4.145343 5.183264 0.000000 20 O 5.183257 3.757157 4.585113 2.289960 0.000000 21 C 5.449289 4.468433 5.449303 1.412523 1.412530 22 H 6.413979 5.467382 6.413988 2.051792 2.051802 23 H 5.718032 4.719372 5.718060 2.073859 2.073854 21 22 23 21 C 0.000000 22 H 1.096800 0.000000 23 H 1.102522 1.795101 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 0.797459 -1.295683 -0.028441 2 6 0 0.797433 1.295690 -0.028342 3 6 0 0.701661 -0.777299 1.433588 4 1 0 -0.207336 -1.177028 1.894772 5 1 0 1.548501 -1.168504 2.006230 6 6 0 0.701645 0.777195 1.433646 7 1 0 -0.207359 1.176871 1.894864 8 1 0 1.548476 1.168376 2.006319 9 1 0 0.821543 2.389282 -0.050747 10 1 0 0.821591 -2.389273 -0.050924 11 6 0 -0.428433 0.777423 -0.825220 12 1 0 -0.402509 1.185677 -1.840218 13 6 0 -0.428428 -0.777380 -0.825263 14 1 0 -0.402539 -1.185575 -1.840286 15 6 0 2.018372 0.669827 -0.669662 16 1 0 2.823562 1.275838 -1.076925 17 6 0 2.018384 -0.669749 -0.669714 18 1 0 2.823586 -1.275712 -1.077023 19 8 0 -1.685655 1.144979 -0.256519 20 8 0 -1.685621 -1.144981 -0.256524 21 6 0 -2.289954 -0.000007 0.308328 22 1 0 -3.358437 -0.000018 0.060710 23 1 0 -2.167714 -0.000017 1.404052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112604 1.1810413 1.0822683 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 676.8646478076 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: "H:\3rd year lab\Comp\Exercise 2\Exo\Second Attempt\ProdOPt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000362 0.000001 Ang= 0.04 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) = -500.584880256 A.U. after 7 cycles NFock= 7 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 -0.000003520 -0.000002740 0.000006579 2 6 -0.000003451 0.000003115 0.000005759 3 6 0.000012034 -0.000007662 0.000008914 4 1 0.000035515 0.000004286 -0.000013013 5 1 -0.000023859 0.000005713 -0.000010573 6 6 0.000011668 0.000007645 0.000009824 7 1 0.000035529 -0.000004388 -0.000013344 8 1 -0.000023796 -0.000005854 -0.000010712 9 1 0.000003466 -0.000022227 -0.000000369 10 1 0.000003395 0.000022180 -0.000000495 11 6 -0.000002986 0.000012706 0.000013254 12 1 -0.000001053 -0.000005558 0.000008773 13 6 -0.000002745 -0.000013149 0.000014185 14 1 -0.000000728 0.000005108 0.000009154 15 6 0.000031178 -0.000006217 -0.000004749 16 1 -0.000028114 -0.000015712 0.000011794 17 6 0.000031396 0.000006496 -0.000005083 18 1 -0.000028155 0.000015672 0.000011791 19 8 -0.000015287 0.000035816 -0.000023788 20 8 -0.000016891 -0.000033461 -0.000025141 21 6 -0.000008073 -0.000002020 -0.000005130 22 1 -0.000004683 -0.000000217 0.000013504 23 1 -0.000000840 0.000000468 -0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035816 RMS 0.000015156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036303 RMS 0.000010510 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= -7.51D-07 DEPred=-9.09D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 5.41D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00373 0.00649 0.01163 0.01567 0.01649 Eigenvalues --- 0.01866 0.01972 0.02896 0.03149 0.03651 Eigenvalues --- 0.04203 0.04420 0.04512 0.04934 0.05078 Eigenvalues --- 0.05170 0.05216 0.06020 0.06598 0.07007 Eigenvalues --- 0.07645 0.07649 0.07763 0.07765 0.08210 Eigenvalues --- 0.08714 0.09481 0.09740 0.09964 0.10286 Eigenvalues --- 0.11907 0.12077 0.12299 0.15896 0.15988 Eigenvalues --- 0.16332 0.19036 0.20667 0.24348 0.24354 Eigenvalues --- 0.25607 0.25753 0.27296 0.28040 0.28857 Eigenvalues --- 0.30220 0.32947 0.33839 0.34151 0.34328 Eigenvalues --- 0.34338 0.34346 0.34394 0.34421 0.34424 Eigenvalues --- 0.34615 0.35269 0.35269 0.38019 0.38953 Eigenvalues --- 0.41804 0.42819 0.51509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.58833598D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79549 0.16192 0.04259 Iteration 1 RMS(Cart)= 0.00015012 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93695 -0.00002 0.00000 -0.00006 -0.00006 2.93689 R2 2.06753 -0.00002 -0.00006 0.00000 -0.00006 2.06747 R3 2.93143 0.00002 0.00004 -0.00001 0.00004 2.93146 R4 2.86197 0.00000 0.00000 0.00000 0.00000 2.86197 R5 2.93694 -0.00002 0.00000 -0.00006 -0.00006 2.93688 R6 2.06753 -0.00002 -0.00006 0.00000 -0.00006 2.06747 R7 2.93143 0.00002 0.00004 -0.00001 0.00004 2.93146 R8 2.86198 0.00000 0.00000 0.00000 0.00000 2.86197 R9 2.06901 -0.00004 -0.00009 0.00000 -0.00009 2.06892 R10 2.06845 -0.00003 -0.00009 0.00002 -0.00007 2.06838 R11 2.93757 -0.00001 0.00000 -0.00003 -0.00004 2.93753 R12 2.06901 -0.00004 -0.00009 0.00000 -0.00009 2.06892 R13 2.06845 -0.00003 -0.00009 0.00002 -0.00007 2.06838 R14 2.06799 -0.00001 -0.00001 -0.00001 -0.00002 2.06796 R15 2.93815 0.00002 -0.00004 0.00004 0.00000 2.93815 R16 2.69849 0.00002 -0.00001 0.00004 0.00003 2.69852 R17 2.06799 -0.00001 -0.00001 -0.00001 -0.00002 2.06796 R18 2.69849 0.00002 -0.00001 0.00004 0.00003 2.69853 R19 2.05402 -0.00003 -0.00008 -0.00001 -0.00009 2.05393 R20 2.53143 -0.00003 0.00001 -0.00005 -0.00004 2.53139 R21 2.05402 -0.00003 -0.00008 -0.00001 -0.00009 2.05393 R22 2.66928 0.00002 0.00002 0.00004 0.00006 2.66934 R23 2.66929 0.00002 0.00002 0.00003 0.00006 2.66935 R24 2.07265 0.00000 0.00003 -0.00002 0.00001 2.07266 R25 2.08346 0.00000 0.00005 -0.00005 0.00000 2.08347 A1 1.93273 0.00000 0.00003 -0.00004 -0.00001 1.93272 A2 1.89976 0.00002 0.00003 0.00008 0.00011 1.89987 A3 1.88616 -0.00001 -0.00004 -0.00003 -0.00007 1.88609 A4 1.91861 -0.00001 0.00001 -0.00001 0.00000 1.91861 A5 1.96777 0.00000 -0.00002 -0.00002 -0.00005 1.96772 A6 1.85614 0.00001 -0.00001 0.00003 0.00002 1.85616 A7 1.93273 0.00000 0.00003 -0.00004 -0.00001 1.93273 A8 1.89977 0.00002 0.00003 0.00007 0.00011 1.89987 A9 1.88616 -0.00001 -0.00004 -0.00003 -0.00007 1.88609 A10 1.91861 -0.00001 0.00001 0.00000 0.00000 1.91861 A11 1.96777 0.00000 -0.00003 -0.00002 -0.00005 1.96772 A12 1.85613 0.00001 -0.00001 0.00004 0.00002 1.85615 A13 1.90250 0.00000 -0.00006 0.00004 -0.00002 1.90248 A14 1.90207 0.00000 0.00002 -0.00001 0.00001 1.90208 A15 1.91090 0.00000 0.00001 -0.00001 -0.00001 1.91089 A16 1.86656 0.00000 0.00003 -0.00009 -0.00006 1.86650 A17 1.94450 0.00001 0.00002 0.00002 0.00005 1.94455 A18 1.93627 0.00000 -0.00002 0.00005 0.00002 1.93629 A19 1.91090 0.00000 0.00001 -0.00001 -0.00001 1.91089 A20 1.90250 0.00000 -0.00006 0.00004 -0.00002 1.90248 A21 1.90207 0.00000 0.00002 -0.00001 0.00001 1.90208 A22 1.94450 0.00001 0.00002 0.00002 0.00005 1.94455 A23 1.93627 0.00000 -0.00002 0.00004 0.00002 1.93629 A24 1.86655 0.00000 0.00003 -0.00008 -0.00005 1.86650 A25 1.91039 0.00000 -0.00002 -0.00006 -0.00008 1.91031 A26 1.91146 -0.00001 0.00001 -0.00003 -0.00003 1.91143 A27 1.98796 0.00002 0.00009 0.00009 0.00018 1.98814 A28 1.95308 0.00000 -0.00007 0.00000 -0.00007 1.95300 A29 1.86943 -0.00001 -0.00004 0.00002 -0.00002 1.86941 A30 1.83114 0.00000 0.00004 -0.00002 0.00002 1.83116 A31 1.91146 -0.00001 0.00001 -0.00003 -0.00003 1.91143 A32 1.91040 0.00000 -0.00002 -0.00006 -0.00008 1.91032 A33 1.98794 0.00002 0.00008 0.00010 0.00019 1.98813 A34 1.95307 0.00000 -0.00007 0.00000 -0.00007 1.95300 A35 1.83114 0.00000 0.00004 -0.00002 0.00002 1.83116 A36 1.86944 -0.00001 -0.00004 0.00002 -0.00002 1.86942 A37 2.12405 -0.00001 0.00003 -0.00004 -0.00001 2.12404 A38 1.99684 0.00000 0.00000 -0.00002 -0.00002 1.99683 A39 2.16219 0.00000 -0.00004 0.00006 0.00003 2.16221 A40 1.99684 0.00000 0.00000 -0.00002 -0.00002 1.99683 A41 2.12405 -0.00001 0.00003 -0.00004 -0.00001 2.12404 A42 2.16219 0.00000 -0.00004 0.00007 0.00003 2.16221 A43 1.90421 -0.00001 -0.00005 0.00000 -0.00005 1.90416 A44 1.90421 -0.00001 -0.00005 0.00000 -0.00005 1.90416 A45 1.89032 0.00001 0.00008 -0.00006 0.00002 1.89034 A46 1.90339 0.00000 0.00004 0.00001 0.00005 1.90345 A47 1.92836 0.00000 -0.00001 -0.00003 -0.00003 1.92833 A48 1.90340 0.00000 0.00004 0.00001 0.00005 1.90345 A49 1.92834 0.00000 -0.00001 -0.00002 -0.00003 1.92832 A50 1.90962 -0.00001 -0.00015 0.00008 -0.00007 1.90956 D1 -1.03258 0.00000 -0.00002 0.00003 0.00000 -1.03258 D2 0.99879 -0.00001 -0.00001 -0.00006 -0.00007 0.99873 D3 3.11950 0.00000 -0.00002 -0.00002 -0.00004 3.11946 D4 1.07847 0.00000 0.00003 0.00004 0.00007 1.07854 D5 3.10984 0.00000 0.00004 -0.00004 0.00000 3.10984 D6 -1.05264 0.00000 0.00003 0.00000 0.00003 -1.05261 D7 3.08738 0.00001 0.00001 0.00010 0.00011 3.08749 D8 -1.16443 0.00000 0.00002 0.00002 0.00004 -1.16439 D9 0.95628 0.00001 0.00001 0.00006 0.00007 0.95635 D10 1.05300 0.00000 -0.00003 -0.00002 -0.00004 1.05296 D11 -3.08302 -0.00001 -0.00013 -0.00008 -0.00021 -3.08323 D12 -0.99108 -0.00001 -0.00014 -0.00003 -0.00017 -0.99125 D13 -3.11050 0.00000 0.00004 -0.00002 0.00002 -3.11048 D14 -0.96333 0.00000 -0.00006 -0.00009 -0.00015 -0.96348 D15 1.12861 -0.00001 -0.00007 -0.00004 -0.00011 1.12850 D16 -0.97527 0.00000 0.00000 -0.00003 -0.00003 -0.97530 D17 1.17190 0.00000 -0.00009 -0.00010 -0.00019 1.17170 D18 -3.01935 -0.00001 -0.00010 -0.00005 -0.00015 -3.01950 D19 -1.00818 -0.00001 -0.00002 -0.00006 -0.00007 -1.00826 D20 2.11843 -0.00001 -0.00003 0.00000 -0.00003 2.11840 D21 3.13302 0.00000 -0.00002 0.00003 0.00002 3.13304 D22 -0.02355 0.00000 -0.00003 0.00009 0.00006 -0.02350 D23 1.02920 0.00001 0.00000 0.00003 0.00003 1.02923 D24 -2.12737 0.00001 -0.00002 0.00009 0.00007 -2.12730 D25 -3.11950 0.00000 0.00002 0.00002 0.00004 -3.11946 D26 1.03257 0.00000 0.00002 -0.00002 0.00000 1.03257 D27 -0.99879 0.00001 0.00001 0.00006 0.00007 -0.99873 D28 1.05263 0.00000 -0.00003 0.00001 -0.00003 1.05261 D29 -1.07848 0.00000 -0.00003 -0.00004 -0.00007 -1.07854 D30 -3.10984 0.00000 -0.00004 0.00004 0.00000 -3.10984 D31 -0.95627 -0.00001 -0.00001 -0.00006 -0.00007 -0.95635 D32 -3.08738 -0.00001 -0.00001 -0.00010 -0.00011 -3.08750 D33 1.16443 0.00000 -0.00002 -0.00002 -0.00004 1.16439 D34 3.08305 0.00001 0.00013 0.00006 0.00019 3.08325 D35 -1.05297 0.00000 0.00003 0.00000 0.00003 -1.05293 D36 0.99112 0.00001 0.00014 0.00001 0.00015 0.99127 D37 0.96336 0.00000 0.00006 0.00007 0.00014 0.96350 D38 3.11052 0.00000 -0.00003 0.00001 -0.00003 3.11050 D39 -1.12858 0.00001 0.00007 0.00002 0.00010 -1.12848 D40 -1.17186 0.00000 0.00010 0.00008 0.00018 -1.17168 D41 0.97530 0.00000 0.00000 0.00002 0.00002 0.97532 D42 3.01939 0.00001 0.00011 0.00003 0.00014 3.01953 D43 -2.11843 0.00001 0.00003 0.00000 0.00003 -2.11840 D44 1.00819 0.00001 0.00002 0.00006 0.00007 1.00826 D45 0.02355 0.00000 0.00004 -0.00009 -0.00006 0.02350 D46 -3.13301 0.00000 0.00002 -0.00004 -0.00002 -3.13303 D47 2.12736 -0.00001 0.00002 -0.00009 -0.00007 2.12729 D48 -1.02921 -0.00001 0.00000 -0.00003 -0.00003 -1.02924 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.10575 0.00000 -0.00005 0.00006 0.00000 2.10576 D51 -2.09997 0.00000 -0.00002 0.00000 -0.00002 -2.09999 D52 -2.10575 0.00000 0.00006 -0.00006 0.00000 -2.10575 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.07747 0.00000 0.00004 -0.00006 -0.00002 2.07745 D55 2.09996 0.00000 0.00002 0.00000 0.00002 2.09998 D56 -2.07747 0.00000 -0.00004 0.00006 0.00002 -2.07745 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D59 -2.12170 0.00001 0.00007 0.00011 0.00018 -2.12152 D60 2.14034 0.00002 0.00012 0.00011 0.00023 2.14057 D61 2.12164 -0.00001 -0.00007 -0.00009 -0.00016 2.12148 D62 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00002 D63 -2.02118 0.00001 0.00005 0.00001 0.00006 -2.02112 D64 -2.14041 -0.00002 -0.00013 -0.00007 -0.00021 -2.14062 D65 2.02109 -0.00001 -0.00007 0.00003 -0.00003 2.02106 D66 -0.00005 0.00000 -0.00001 0.00002 0.00002 -0.00003 D67 -1.88973 0.00000 -0.00017 0.00012 -0.00005 -1.88978 D68 2.27856 0.00000 -0.00017 0.00011 -0.00005 2.27851 D69 0.20034 0.00000 -0.00009 0.00012 0.00003 0.20037 D70 1.88979 0.00000 0.00018 -0.00015 0.00003 1.88982 D71 -0.20026 0.00000 0.00010 -0.00015 -0.00006 -0.20032 D72 -2.27849 0.00000 0.00018 -0.00015 0.00003 -2.27846 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12624 0.00000 0.00002 -0.00006 -0.00004 -3.12628 D75 3.12624 0.00000 -0.00002 0.00006 0.00004 3.12628 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33453 0.00000 0.00014 -0.00021 -0.00007 -0.33460 D78 -2.40386 -0.00001 0.00001 -0.00020 -0.00018 -2.40404 D79 1.77978 0.00000 0.00018 -0.00029 -0.00011 1.77967 D80 0.33449 0.00000 -0.00014 0.00023 0.00008 0.33458 D81 2.40382 0.00001 -0.00002 0.00021 0.00019 2.40401 D82 -1.77982 0.00000 -0.00019 0.00031 0.00013 -1.77970 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-4.349620D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5542 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5512 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5542 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5512 -DE/DX = 0.0 ! ! R8 R(2,15) 1.5145 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0946 -DE/DX = 0.0 ! ! R11 R(3,6) 1.5545 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0949 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0943 -DE/DX = 0.0 ! ! R15 R(11,13) 1.5548 -DE/DX = 0.0 ! ! R16 R(11,19) 1.428 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R18 R(13,20) 1.428 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3396 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0869 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4125 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4125 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1025 -DE/DX = 0.0 ! ! A1 A(3,1,10) 110.7374 -DE/DX = 0.0 ! ! A2 A(3,1,13) 108.848 -DE/DX = 0.0 ! ! A3 A(3,1,17) 108.0689 -DE/DX = 0.0 ! ! A4 A(10,1,13) 109.9282 -DE/DX = 0.0 ! ! A5 A(10,1,17) 112.7448 -DE/DX = 0.0 ! ! A6 A(13,1,17) 106.349 -DE/DX = 0.0 ! ! A7 A(6,2,9) 110.7375 -DE/DX = 0.0 ! ! A8 A(6,2,11) 108.8486 -DE/DX = 0.0 ! ! A9 A(6,2,15) 108.0689 -DE/DX = 0.0 ! ! A10 A(9,2,11) 109.9281 -DE/DX = 0.0 ! ! A11 A(9,2,15) 112.7447 -DE/DX = 0.0 ! ! A12 A(11,2,15) 106.3484 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.005 -DE/DX = 0.0 ! ! A14 A(1,3,5) 108.9807 -DE/DX = 0.0 ! ! A15 A(1,3,6) 109.4863 -DE/DX = 0.0 ! ! A16 A(4,3,5) 106.946 -DE/DX = 0.0 ! ! A17 A(4,3,6) 111.4117 -DE/DX = 0.0 ! ! A18 A(5,3,6) 110.9401 -DE/DX = 0.0 ! ! A19 A(2,6,3) 109.4863 -DE/DX = 0.0 ! ! A20 A(2,6,7) 109.0052 -DE/DX = 0.0 ! ! A21 A(2,6,8) 108.9807 -DE/DX = 0.0 ! ! A22 A(3,6,7) 111.4117 -DE/DX = 0.0 ! ! A23 A(3,6,8) 110.9402 -DE/DX = 0.0 ! ! A24 A(7,6,8) 106.9457 -DE/DX = 0.0 ! ! A25 A(2,11,12) 109.4572 -DE/DX = 0.0 ! ! A26 A(2,11,13) 109.5184 -DE/DX = 0.0 ! ! A27 A(2,11,19) 113.9017 -DE/DX = 0.0 ! ! A28 A(12,11,13) 111.903 -DE/DX = 0.0 ! ! A29 A(12,11,19) 107.1105 -DE/DX = 0.0 ! ! A30 A(13,11,19) 104.9164 -DE/DX = 0.0 ! ! A31 A(1,13,11) 109.5183 -DE/DX = 0.0 ! ! A32 A(1,13,14) 109.4579 -DE/DX = 0.0 ! ! A33 A(1,13,20) 113.9005 -DE/DX = 0.0 ! ! A34 A(11,13,14) 111.9028 -DE/DX = 0.0 ! ! A35 A(11,13,20) 104.9166 -DE/DX = 0.0 ! ! A36 A(14,13,20) 107.111 -DE/DX = 0.0 ! ! A37 A(2,15,16) 121.6992 -DE/DX = 0.0 ! ! A38 A(2,15,17) 114.4106 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8842 -DE/DX = 0.0 ! ! A40 A(1,17,15) 114.4106 -DE/DX = 0.0 ! ! A41 A(1,17,18) 121.6993 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8841 -DE/DX = 0.0 ! ! A43 A(11,19,21) 109.1031 -DE/DX = 0.0 ! ! A44 A(13,20,21) 109.1031 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3072 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.0564 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.4869 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.0567 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.486 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.4134 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) -59.1624 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 57.2267 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) 178.7343 -DE/DX = 0.0 ! ! D4 D(13,1,3,4) 61.7916 -DE/DX = 0.0 ! ! D5 D(13,1,3,5) 178.1807 -DE/DX = 0.0 ! ! D6 D(13,1,3,6) -60.3117 -DE/DX = 0.0 ! ! D7 D(17,1,3,4) 176.8939 -DE/DX = 0.0 ! ! D8 D(17,1,3,5) -66.717 -DE/DX = 0.0 ! ! D9 D(17,1,3,6) 54.7906 -DE/DX = 0.0 ! ! D10 D(3,1,13,11) 60.3324 -DE/DX = 0.0 ! ! D11 D(3,1,13,14) -176.644 -DE/DX = 0.0 ! ! D12 D(3,1,13,20) -56.7846 -DE/DX = 0.0 ! ! D13 D(10,1,13,11) -178.2185 -DE/DX = 0.0 ! ! D14 D(10,1,13,14) -55.1949 -DE/DX = 0.0 ! ! D15 D(10,1,13,20) 64.6644 -DE/DX = 0.0 ! ! D16 D(17,1,13,11) -55.8789 -DE/DX = 0.0 ! ! D17 D(17,1,13,14) 67.1447 -DE/DX = 0.0 ! ! D18 D(17,1,13,20) -172.9959 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) -57.7646 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) 121.3772 -DE/DX = 0.0 ! ! D21 D(10,1,17,15) 179.5088 -DE/DX = 0.0 ! ! D22 D(10,1,17,18) -1.3494 -DE/DX = 0.0 ! ! D23 D(13,1,17,15) 58.969 -DE/DX = 0.0 ! ! D24 D(13,1,17,18) -121.8892 -DE/DX = 0.0 ! ! D25 D(9,2,6,3) -178.7343 -DE/DX = 0.0 ! ! D26 D(9,2,6,7) 59.1622 -DE/DX = 0.0 ! ! D27 D(9,2,6,8) -57.2266 -DE/DX = 0.0 ! ! D28 D(11,2,6,3) 60.3114 -DE/DX = 0.0 ! ! D29 D(11,2,6,7) -61.7921 -DE/DX = 0.0 ! ! D30 D(11,2,6,8) -178.1809 -DE/DX = 0.0 ! ! D31 D(15,2,6,3) -54.7905 -DE/DX = 0.0 ! ! D32 D(15,2,6,7) -176.894 -DE/DX = 0.0 ! ! D33 D(15,2,6,8) 66.7171 -DE/DX = 0.0 ! ! D34 D(6,2,11,12) 176.646 -DE/DX = 0.0 ! ! D35 D(6,2,11,13) -60.3306 -DE/DX = 0.0 ! ! D36 D(6,2,11,19) 56.7869 -DE/DX = 0.0 ! ! D37 D(9,2,11,12) 55.1965 -DE/DX = 0.0 ! ! D38 D(9,2,11,13) 178.2199 -DE/DX = 0.0 ! ! D39 D(9,2,11,19) -64.6626 -DE/DX = 0.0 ! ! D40 D(15,2,11,12) -67.1426 -DE/DX = 0.0 ! ! D41 D(15,2,11,13) 55.8808 -DE/DX = 0.0 ! ! D42 D(15,2,11,19) 172.9983 -DE/DX = 0.0 ! ! D43 D(6,2,15,16) -121.3772 -DE/DX = 0.0 ! ! D44 D(6,2,15,17) 57.7648 -DE/DX = 0.0 ! ! D45 D(9,2,15,16) 1.3496 -DE/DX = 0.0 ! ! D46 D(9,2,15,17) -179.5084 -DE/DX = 0.0 ! ! D47 D(11,2,15,16) 121.8888 -DE/DX = 0.0 ! ! D48 D(11,2,15,17) -58.9692 -DE/DX = 0.0 ! ! D49 D(1,3,6,2) -0.0001 -DE/DX = 0.0 ! ! D50 D(1,3,6,7) 120.6508 -DE/DX = 0.0 ! ! D51 D(1,3,6,8) -120.3192 -DE/DX = 0.0 ! ! D52 D(4,3,6,2) -120.6506 -DE/DX = 0.0 ! ! D53 D(4,3,6,7) 0.0003 -DE/DX = 0.0 ! ! D54 D(4,3,6,8) 119.0303 -DE/DX = 0.0 ! ! D55 D(5,3,6,2) 120.319 -DE/DX = 0.0 ! ! D56 D(5,3,6,7) -119.0301 -DE/DX = 0.0 ! ! D57 D(5,3,6,8) -0.0001 -DE/DX = 0.0 ! ! D58 D(2,11,13,1) -0.0013 -DE/DX = 0.0 ! ! D59 D(2,11,13,14) -121.5645 -DE/DX = 0.0 ! ! D60 D(2,11,13,20) 122.6327 -DE/DX = 0.0 ! ! D61 D(12,11,13,1) 121.5611 -DE/DX = 0.0 ! ! D62 D(12,11,13,14) -0.0021 -DE/DX = 0.0 ! ! D63 D(12,11,13,20) -115.8049 -DE/DX = 0.0 ! ! D64 D(19,11,13,1) -122.6366 -DE/DX = 0.0 ! ! D65 D(19,11,13,14) 115.8002 -DE/DX = 0.0 ! ! D66 D(19,11,13,20) -0.0026 -DE/DX = 0.0 ! ! D67 D(2,11,19,21) -108.2734 -DE/DX = 0.0 ! ! D68 D(12,11,19,21) 130.552 -DE/DX = 0.0 ! ! D69 D(13,11,19,21) 11.4787 -DE/DX = 0.0 ! ! D70 D(1,13,20,21) 108.2773 -DE/DX = 0.0 ! ! D71 D(11,13,20,21) -11.4743 -DE/DX = 0.0 ! ! D72 D(14,13,20,21) -130.5477 -DE/DX = 0.0 ! ! D73 D(2,15,17,1) -0.0001 -DE/DX = 0.0 ! ! D74 D(2,15,17,18) -179.1206 -DE/DX = 0.0 ! ! D75 D(16,15,17,1) 179.1205 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0001 -DE/DX = 0.0 ! ! D77 D(11,19,21,20) -19.167 -DE/DX = 0.0 ! ! D78 D(11,19,21,22) -137.7308 -DE/DX = 0.0 ! ! D79 D(11,19,21,23) 101.9739 -DE/DX = 0.0 ! ! D80 D(13,20,21,19) 19.1651 -DE/DX = 0.0 ! ! D81 D(13,20,21,22) 137.7287 -DE/DX = 0.0 ! ! D82 D(13,20,21,23) -101.9763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507474 0.696369 0.000619 2 6 0 2.507425 3.287742 0.000867 3 6 0 2.409885 1.214668 1.462559 4 1 0 1.500329 0.814904 1.922610 5 1 0 3.256029 0.823437 2.036213 6 6 0 2.409855 2.769162 1.462707 7 1 0 1.500284 3.168803 1.922837 8 1 0 3.255981 3.160318 2.036437 9 1 0 2.531551 4.381336 -0.021445 10 1 0 2.531643 -0.397220 -0.021898 11 6 0 1.282538 2.769510 -0.797539 12 1 0 1.309698 3.177822 -1.812480 13 6 0 1.282557 1.214706 -0.797671 14 1 0 1.309690 0.806571 -1.812684 15 6 0 3.729152 2.661928 -0.638997 16 1 0 4.534833 3.267969 -1.045241 17 6 0 3.729176 1.322352 -0.639126 18 1 0 4.534880 0.716419 -1.045486 19 8 0 0.024618 3.137021 -0.230352 20 8 0 0.024673 0.847062 -0.230489 21 6 0 -0.580360 1.991997 0.333690 22 1 0 -1.648540 1.991991 0.084767 23 1 0 -0.459459 1.991925 1.429563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591373 0.000000 3 C 1.554165 2.538443 0.000000 4 H 2.173118 3.289721 1.094875 0.000000 5 H 2.172585 3.282658 1.094577 1.759392 0.000000 6 C 2.538444 1.554162 1.554494 2.204058 2.197900 7 H 3.289724 2.173119 2.204058 2.353899 2.931933 8 H 3.282661 2.172583 2.197901 2.931934 2.336881 9 H 3.685112 1.094088 3.499265 4.190728 4.173424 10 H 1.094088 3.685112 2.194680 2.512760 2.500112 11 C 2.536816 1.551246 2.965887 3.356654 3.963838 12 H 3.298425 2.175973 3.973697 4.423869 4.913631 13 C 1.551245 2.536817 2.525769 2.758114 3.475425 14 H 2.175983 3.298446 3.479108 3.740165 4.313065 15 C 2.401047 1.514492 2.872553 3.865356 3.280342 16 H 3.437605 2.281472 3.875630 4.902436 4.135992 17 C 1.514491 2.401047 2.483789 3.433330 2.762286 18 H 2.281472 3.437606 3.324778 4.245915 3.338231 19 O 3.489227 2.498100 3.500127 3.493593 4.575151 20 O 2.498084 3.489198 2.948014 2.610447 3.947171 21 C 3.365161 3.365136 3.289400 2.870450 4.356833 22 H 4.354098 4.354084 4.355842 3.831263 5.406335 23 H 3.538791 3.538744 2.972937 2.338642 3.941858 6 7 8 9 10 6 C 0.000000 7 H 1.094875 0.000000 8 H 1.094577 1.759389 0.000000 9 H 2.194681 2.512764 2.500112 0.000000 10 H 3.499265 4.190730 4.173426 4.778556 0.000000 11 C 2.525777 2.758132 3.475432 2.181820 3.491426 12 H 3.479108 3.740187 4.313059 2.479753 4.180940 13 C 2.965879 3.356645 3.963833 3.491426 2.181822 14 H 3.973702 4.423866 4.913645 4.180960 2.479757 15 C 2.483788 3.433332 2.762286 2.184487 3.342637 16 H 3.324777 4.245916 3.338231 2.510156 4.300419 17 C 2.872554 3.865359 3.280346 3.342637 2.184486 18 H 3.875631 4.902439 4.135997 4.300419 2.510156 19 O 2.948071 2.610522 3.947224 2.806541 4.338143 20 O 3.500068 3.493527 4.575092 4.338114 2.806537 21 C 3.289384 2.870425 4.356815 3.939423 3.939462 22 H 4.355832 3.831251 5.406323 4.815953 4.815977 23 H 2.972904 2.338580 3.941819 4.094002 4.094075 11 12 13 14 15 11 C 0.000000 12 H 1.094332 0.000000 13 C 1.554803 2.210067 0.000000 14 H 2.210065 2.371251 1.094332 0.000000 15 C 2.454105 2.738059 2.847008 3.267061 0.000000 16 H 3.299582 3.316365 3.854151 4.129043 1.086942 17 C 2.846998 3.267018 2.454113 2.738098 1.339576 18 H 3.854139 4.128994 3.299593 3.316410 2.144629 19 O 1.427980 2.038681 2.366338 3.096156 3.757163 20 O 2.366342 3.096195 1.427981 2.038688 4.145333 21 C 2.313999 3.095891 2.314004 3.095876 4.468425 22 H 3.158198 3.709030 3.158195 3.708998 5.467377 23 H 2.932434 3.879060 2.932449 3.879062 4.719354 16 17 18 19 20 16 H 0.000000 17 C 2.144630 0.000000 18 H 2.551550 1.086942 0.000000 19 O 4.585109 4.145343 5.183264 0.000000 20 O 5.183257 3.757157 4.585113 2.289960 0.000000 21 C 5.449289 4.468433 5.449303 1.412523 1.412530 22 H 6.413979 5.467382 6.413988 2.051792 2.051802 23 H 5.718032 4.719372 5.718060 2.073859 2.073854 21 22 23 21 C 0.000000 22 H 1.096800 0.000000 23 H 1.102522 1.795101 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 0.797459 -1.295683 -0.028441 2 6 0 0.797433 1.295690 -0.028342 3 6 0 0.701661 -0.777299 1.433588 4 1 0 -0.207336 -1.177028 1.894772 5 1 0 1.548501 -1.168504 2.006230 6 6 0 0.701645 0.777195 1.433646 7 1 0 -0.207359 1.176871 1.894864 8 1 0 1.548476 1.168376 2.006319 9 1 0 0.821543 2.389282 -0.050747 10 1 0 0.821591 -2.389273 -0.050924 11 6 0 -0.428433 0.777423 -0.825220 12 1 0 -0.402509 1.185677 -1.840218 13 6 0 -0.428428 -0.777380 -0.825263 14 1 0 -0.402539 -1.185575 -1.840286 15 6 0 2.018372 0.669827 -0.669662 16 1 0 2.823562 1.275838 -1.076925 17 6 0 2.018384 -0.669749 -0.669714 18 1 0 2.823586 -1.275712 -1.077023 19 8 0 -1.685655 1.144979 -0.256519 20 8 0 -1.685621 -1.144981 -0.256524 21 6 0 -2.289954 -0.000007 0.308328 22 1 0 -3.358437 -0.000018 0.060710 23 1 0 -2.167714 -0.000017 1.404052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112604 1.1810413 1.0822683 ********************************************************************** 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 -- -19.15182 -19.15182 -10.27626 -10.23797 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18531 -10.18446 -10.18259 Alpha occ. eigenvalues -- -10.18240 -1.08215 -0.99185 -0.86266 -0.75235 Alpha occ. eigenvalues -- -0.74954 -0.74118 -0.64159 -0.61845 -0.59222 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50959 -0.49768 -0.48524 Alpha occ. eigenvalues -- -0.44838 -0.43794 -0.43329 -0.40528 -0.40503 Alpha occ. eigenvalues -- -0.39498 -0.38605 -0.37601 -0.35191 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29994 -0.26218 -0.26128 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10154 0.10908 0.13085 Alpha virt. eigenvalues -- 0.13591 0.14067 0.14498 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17329 0.17611 0.20200 0.20529 0.21065 Alpha virt. eigenvalues -- 0.22031 0.22372 0.22761 0.23991 0.24677 Alpha virt. eigenvalues -- 0.25521 0.28056 0.31710 0.34529 0.39848 Alpha virt. eigenvalues -- 0.42237 0.48771 0.50028 0.51627 0.53854 Alpha virt. eigenvalues -- 0.55201 0.55504 0.56423 0.59580 0.59596 Alpha virt. eigenvalues -- 0.61125 0.62248 0.63525 0.64070 0.66714 Alpha virt. eigenvalues -- 0.67519 0.67870 0.71087 0.71145 0.76824 Alpha virt. eigenvalues -- 0.78473 0.80788 0.81101 0.82512 0.83158 Alpha virt. eigenvalues -- 0.84532 0.84827 0.85257 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88026 0.89906 0.91605 0.92075 0.93386 Alpha virt. eigenvalues -- 0.94090 0.94857 0.96367 1.02694 1.03199 Alpha virt. eigenvalues -- 1.08791 1.10648 1.11229 1.16015 1.17474 Alpha virt. eigenvalues -- 1.19822 1.21354 1.25613 1.30466 1.33024 Alpha virt. eigenvalues -- 1.37314 1.39219 1.48513 1.48899 1.53243 Alpha virt. eigenvalues -- 1.58338 1.60900 1.62650 1.63874 1.67137 Alpha virt. eigenvalues -- 1.69919 1.71230 1.74333 1.76610 1.77150 Alpha virt. eigenvalues -- 1.78114 1.83557 1.83720 1.87130 1.90590 Alpha virt. eigenvalues -- 1.92557 1.93270 1.99704 2.01118 2.01484 Alpha virt. eigenvalues -- 2.02186 2.05142 2.05681 2.07275 2.09663 Alpha virt. eigenvalues -- 2.12503 2.12972 2.18743 2.21060 2.21607 Alpha virt. eigenvalues -- 2.24412 2.26296 2.31057 2.36649 2.37327 Alpha virt. eigenvalues -- 2.39132 2.41222 2.44113 2.46303 2.46840 Alpha virt. eigenvalues -- 2.48832 2.54468 2.57279 2.62373 2.66999 Alpha virt. eigenvalues -- 2.67638 2.69540 2.70673 2.72701 2.77716 Alpha virt. eigenvalues -- 2.82143 2.82563 2.86900 2.89873 2.92685 Alpha virt. eigenvalues -- 2.99074 3.15574 4.01857 4.17452 4.21411 Alpha virt. eigenvalues -- 4.26811 4.27415 4.41464 4.42806 4.56017 Alpha virt. eigenvalues -- 4.56463 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15182 -19.15182 -10.27626 -10.23797 -10.23778 1 1 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 2 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 3 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 4 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 5 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 6 3S -0.00046 0.00019 -0.00126 0.00328 0.00682 7 3PX -0.00011 0.00028 0.00031 -0.00184 -0.00257 8 3PY -0.00019 0.00005 -0.00080 0.00067 0.00225 9 3PZ -0.00007 -0.00025 -0.00064 -0.00045 -0.00021 10 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 11 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 12 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 13 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 14 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 15 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 16 2 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 18 2PX -0.00004 -0.00004 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00049 0.00005 -0.00126 0.00329 -0.00681 22 3PX 0.00018 0.00023 0.00031 -0.00184 0.00257 23 3PY -0.00019 0.00001 0.00080 -0.00068 0.00225 24 3PZ -0.00001 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 26 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 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161 162 163 164 165 161 3S 0.78384 162 3PX 0.00000 0.23654 163 3PY 0.00000 0.00000 0.27755 164 3PZ 0.00000 0.00000 0.00000 0.35374 165 4XX -0.00172 0.00000 0.00000 0.00000 0.00107 166 4YY -0.01357 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00091 -0.00028 -0.00313 -0.00035 0.00000 172 2S -0.01551 0.00287 0.03081 0.00340 -0.00009 173 2PX 0.00293 -0.00334 0.01545 0.00144 -0.00011 174 2PY 0.00817 0.00876 0.01976 0.01176 -0.00046 175 2PZ 0.00283 0.00126 0.01407 -0.00476 -0.00002 176 3S -0.06249 0.00081 0.02257 0.00197 0.00010 177 3PX -0.00478 -0.00079 0.00709 0.00227 -0.00041 178 3PY -0.00291 0.00441 -0.00002 0.00901 -0.00033 179 3PZ -0.00344 0.00311 0.00608 0.00952 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00193 -0.00101 0.00254 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 187 2S -0.00377 -0.01774 -0.00270 0.00321 0.00088 188 23 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 189 2S -0.00423 0.00397 -0.00298 -0.03301 -0.00028 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00071 0.00011 0.00086 173 2PX 0.00193 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00058 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00012 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00081 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34152 173 2PX 0.00000 0.00000 0.42260 174 2PY 0.00000 0.00000 0.00000 0.29838 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42348 176 3S -0.02740 0.20764 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08937 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04069 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07766 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00719 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00088 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03363 0.09482 0.00000 0.00676 187 2S -0.00129 0.01888 0.05548 0.00000 0.00528 188 23 H 1S -0.00182 0.03181 0.00210 0.00000 0.09705 189 2S -0.00088 0.01390 0.00198 0.00000 0.06192 176 177 178 179 180 176 3S 0.22656 177 3PX 0.00000 0.06345 178 3PY 0.00000 0.00000 0.02922 179 3PZ 0.00000 0.00000 0.00000 0.05831 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03845 0.04906 0.00000 0.00083 0.00859 187 2S 0.02310 0.04169 0.00000 0.00049 0.00866 188 23 H 1S 0.04256 0.00080 0.00000 0.04064 -0.00135 189 2S 0.02631 0.00096 0.00000 0.02667 -0.00571 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00264 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 187 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 188 23 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 189 2S -0.00374 0.01139 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22417 187 2S 0.11533 0.16275 188 23 H 1S -0.00073 -0.01174 0.22507 189 2S -0.01326 -0.04764 0.12845 0.21967 Gross orbital populations: 1 1 1 C 1S 1.99295 2 2S 0.68124 3 2PX 0.68965 4 2PY 0.72280 5 2PZ 0.68569 6 3S 0.59379 7 3PX 0.22732 8 3PY 0.29307 9 3PZ 0.23823 10 4XX -0.00487 11 4YY 0.01098 12 4ZZ -0.00443 13 4XY 0.00600 14 4XZ 0.01053 15 4YZ 0.00588 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68965 19 2PY 0.72280 20 2PZ 0.68569 21 3S 0.59379 22 3PX 0.22732 23 3PY 0.29307 24 3PZ 0.23823 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00443 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00588 31 3 C 1S 1.99223 32 2S 0.68035 33 2PX 0.72680 34 2PY 0.68422 35 2PZ 0.68600 36 3S 0.59559 37 3PX 0.33937 38 3PY 0.27159 39 3PZ 0.27922 40 4XX 0.00595 41 4YY -0.00231 42 4ZZ -0.00199 43 4XY 0.00707 44 4XZ 0.00963 45 4YZ 0.00715 46 4 H 1S 0.53027 47 2S 0.31904 48 5 H 1S 0.53165 49 2S 0.32675 50 6 C 1S 1.99223 51 2S 0.68035 52 2PX 0.72680 53 2PY 0.68422 54 2PZ 0.68601 55 3S 0.59559 56 3PX 0.33937 57 3PY 0.27159 58 3PZ 0.27922 59 4XX 0.00595 60 4YY -0.00231 61 4ZZ -0.00199 62 4XY 0.00707 63 4XZ 0.00963 64 4YZ 0.00715 65 7 H 1S 0.53027 66 2S 0.31904 67 8 H 1S 0.53165 68 2S 0.32675 69 9 H 1S 0.53497 70 2S 0.33524 71 10 H 1S 0.53497 72 2S 0.33524 73 11 C 1S 1.99264 74 2S 0.69814 75 2PX 0.60440 76 2PY 0.70701 77 2PZ 0.71233 78 3S 0.48230 79 3PX 0.13471 80 3PY 0.23688 81 3PZ 0.25905 82 4XX 0.00560 83 4YY -0.00070 84 4ZZ 0.00763 85 4XY 0.01050 86 4XZ 0.01486 87 4YZ 0.00797 88 12 H 1S 0.53954 89 2S 0.31924 90 13 C 1S 1.99264 91 2S 0.69814 92 2PX 0.60441 93 2PY 0.70700 94 2PZ 0.71233 95 3S 0.48230 96 3PX 0.13472 97 3PY 0.23687 98 3PZ 0.25905 99 4XX 0.00560 100 4YY -0.00070 101 4ZZ 0.00763 102 4XY 0.01050 103 4XZ 0.01486 104 4YZ 0.00796 105 14 H 1S 0.53954 106 2S 0.31924 107 15 C 1S 1.99207 108 2S 0.70481 109 2PX 0.68836 110 2PY 0.76737 111 2PZ 0.60145 112 3S 0.52876 113 3PX 0.24979 114 3PY 0.19745 115 3PZ 0.37921 116 4XX 0.00055 117 4YY 0.00282 118 4ZZ -0.01855 119 4XY 0.01249 120 4XZ 0.00419 121 4YZ 0.00742 122 16 H 1S 0.53034 123 2S 0.33894 124 17 C 1S 1.99207 125 2S 0.70481 126 2PX 0.68836 127 2PY 0.76737 128 2PZ 0.60145 129 3S 0.52876 130 3PX 0.24979 131 3PY 0.19744 132 3PZ 0.37922 133 4XX 0.00055 134 4YY 0.00282 135 4ZZ -0.01855 136 4XY 0.01249 137 4XZ 0.00419 138 4YZ 0.00742 139 18 H 1S 0.53034 140 2S 0.33894 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89254 144 2PY 0.95955 145 2PZ 1.06558 146 3S 1.02002 147 3PX 0.48935 148 3PY 0.56357 149 3PZ 0.62274 150 4XX 0.00514 151 4YY -0.00268 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89254 159 2PY 0.95955 160 2PZ 1.06558 161 3S 1.02002 162 3PX 0.48936 163 3PY 0.56357 164 3PZ 0.62273 165 4XX 0.00514 166 4YY -0.00268 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70809 173 2PX 0.72355 174 2PY 0.54078 175 2PZ 0.72449 176 3S 0.44540 177 3PX 0.23837 178 3PY 0.10390 179 3PZ 0.23902 180 4XX 0.01352 181 4YY 0.00484 182 4ZZ 0.01366 183 4XY 0.01895 184 4XZ 0.00674 185 4YZ 0.02048 186 22 H 1S 0.54163 187 2S 0.31454 188 23 H 1S 0.54357 189 2S 0.33684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070617 0.009570 0.345627 -0.033515 -0.030484 -0.039851 2 C 0.009570 5.070621 -0.039851 0.001504 0.001613 0.345627 3 C 0.345627 -0.039851 5.086321 0.362095 0.368587 0.357686 4 H -0.033515 0.001504 0.362095 0.587328 -0.035710 -0.032815 5 H -0.030484 0.001613 0.368587 -0.035710 0.591207 -0.030334 6 C -0.039851 0.345627 0.357686 -0.032815 -0.030334 5.086320 7 H 0.001504 -0.033515 -0.032816 -0.010001 0.004163 0.362095 8 H 0.001613 -0.030484 -0.030334 0.004163 -0.010650 0.368587 9 H -0.000012 0.370082 0.005162 -0.000134 -0.000145 -0.040579 10 H 0.370083 -0.000012 -0.040579 -0.001200 -0.002393 0.005162 11 C -0.048213 0.347086 -0.024569 0.002526 0.000201 -0.025776 12 H 0.003266 -0.063380 0.000109 -0.000040 0.000008 0.006116 13 C 0.347086 -0.048214 -0.025776 -0.009889 0.004507 -0.024569 14 H -0.063379 0.003266 0.006116 0.000255 -0.000159 0.000109 15 C -0.051478 0.345812 -0.033371 0.000880 0.002124 -0.025711 16 H 0.005507 -0.041990 -0.000176 0.000019 -0.000003 0.003484 17 C 0.345816 -0.051477 -0.025711 0.005133 -0.004800 -0.033372 18 H -0.041990 0.005507 0.003484 -0.000181 0.000493 -0.000176 19 O -0.001099 -0.045176 0.000882 -0.000388 -0.000019 -0.001628 20 O -0.045178 -0.001100 -0.001629 0.009459 0.000157 0.000882 21 C 0.001069 0.001068 0.000598 -0.000484 0.000016 0.000598 22 H -0.000425 -0.000425 0.000148 0.000120 -0.000002 0.000148 23 H 0.002682 0.002682 -0.001135 0.000189 0.000022 -0.001135 7 8 9 10 11 12 1 C 0.001504 0.001613 -0.000012 0.370083 -0.048213 0.003266 2 C -0.033515 -0.030484 0.370082 -0.000012 0.347086 -0.063380 3 C -0.032816 -0.030334 0.005162 -0.040579 -0.024569 0.000109 4 H -0.010001 0.004163 -0.000134 -0.001200 0.002526 -0.000040 5 H 0.004163 -0.010650 -0.000145 -0.002393 0.000201 0.000008 6 C 0.362095 0.368587 -0.040579 0.005162 -0.025776 0.006116 7 H 0.587332 -0.035710 -0.001200 -0.000134 -0.009888 0.000254 8 H -0.035710 0.591207 -0.002393 -0.000145 0.004507 -0.000159 9 H -0.001200 -0.002393 0.610119 0.000000 -0.036972 -0.004991 10 H -0.000134 -0.000145 0.000000 0.610118 0.005515 -0.000168 11 C -0.009888 0.004507 -0.036972 0.005515 4.895978 0.375356 12 H 0.000254 -0.000159 -0.004991 -0.000168 0.375356 0.614975 13 C 0.002526 0.000201 0.005515 -0.036972 0.330851 -0.036477 14 H -0.000040 0.000008 -0.000168 -0.004991 -0.036478 -0.006014 15 C 0.005133 -0.004800 -0.035311 0.006779 -0.033707 0.002429 16 H -0.000181 0.000493 -0.005885 -0.000131 0.002221 0.000333 17 C 0.000880 0.002124 0.006779 -0.035311 -0.017405 0.001583 18 H 0.000019 -0.000003 -0.000131 -0.005885 0.000008 0.000010 19 O 0.009458 0.000157 0.000841 -0.000074 0.227071 -0.042472 20 O -0.000388 -0.000019 -0.000074 0.000841 -0.032046 0.002698 21 C -0.000484 0.000016 -0.000360 -0.000360 -0.057795 0.005700 22 H 0.000120 -0.000002 -0.000002 -0.000002 0.002837 0.000246 23 H 0.000189 0.000022 0.000073 0.000073 0.002006 -0.000609 13 14 15 16 17 18 1 C 0.347086 -0.063379 -0.051478 0.005507 0.345816 -0.041990 2 C -0.048214 0.003266 0.345812 -0.041990 -0.051477 0.005507 3 C -0.025776 0.006116 -0.033371 -0.000176 -0.025711 0.003484 4 H -0.009889 0.000255 0.000880 0.000019 0.005133 -0.000181 5 H 0.004507 -0.000159 0.002124 -0.000003 -0.004800 0.000493 6 C -0.024569 0.000109 -0.025711 0.003484 -0.033372 -0.000176 7 H 0.002526 -0.000040 0.005133 -0.000181 0.000880 0.000019 8 H 0.000201 0.000008 -0.004800 0.000493 0.002124 -0.000003 9 H 0.005515 -0.000168 -0.035311 -0.005885 0.006779 -0.000131 10 H -0.036972 -0.004991 0.006779 -0.000131 -0.035311 -0.005885 11 C 0.330851 -0.036478 -0.033707 0.002221 -0.017405 0.000008 12 H -0.036477 -0.006014 0.002429 0.000333 0.001583 0.000010 13 C 4.895981 0.375355 -0.017405 0.000008 -0.033707 0.002221 14 H 0.375355 0.614977 0.001583 0.000010 0.002428 0.000333 15 C -0.017405 0.001583 4.978410 0.366278 0.654509 -0.047064 16 H 0.000008 0.000010 0.366278 0.592982 -0.047063 -0.006582 17 C -0.033707 0.002428 0.654509 -0.047063 4.978404 0.366278 18 H 0.002221 0.000333 -0.047064 -0.006582 0.366278 0.592982 19 O -0.032047 0.002698 0.002475 -0.000051 0.000847 0.000003 20 O 0.227070 -0.042471 0.000847 0.000003 0.002475 -0.000051 21 C -0.057795 0.005700 -0.000127 0.000001 -0.000127 0.000001 22 H 0.002837 0.000246 0.000015 0.000000 0.000015 0.000000 23 H 0.002007 -0.000609 -0.000110 0.000000 -0.000110 0.000000 19 20 21 22 23 1 C -0.001099 -0.045178 0.001069 -0.000425 0.002682 2 C -0.045176 -0.001100 0.001068 -0.000425 0.002682 3 C 0.000882 -0.001629 0.000598 0.000148 -0.001135 4 H -0.000388 0.009459 -0.000484 0.000120 0.000189 5 H -0.000019 0.000157 0.000016 -0.000002 0.000022 6 C -0.001628 0.000882 0.000598 0.000148 -0.001135 7 H 0.009458 -0.000388 -0.000484 0.000120 0.000189 8 H 0.000157 -0.000019 0.000016 -0.000002 0.000022 9 H 0.000841 -0.000074 -0.000360 -0.000002 0.000073 10 H -0.000074 0.000841 -0.000360 -0.000002 0.000073 11 C 0.227071 -0.032046 -0.057795 0.002837 0.002006 12 H -0.042472 0.002698 0.005700 0.000246 -0.000609 13 C -0.032047 0.227070 -0.057795 0.002837 0.002007 14 H 0.002698 -0.042471 0.005700 0.000246 -0.000609 15 C 0.002475 0.000847 -0.000127 0.000015 -0.000110 16 H -0.000051 0.000003 0.000001 0.000000 0.000000 17 C 0.000847 0.002475 -0.000127 0.000015 -0.000110 18 H 0.000003 -0.000051 0.000001 0.000000 0.000000 19 O 8.257533 -0.048511 0.264183 -0.033581 -0.053432 20 O -0.048511 8.257543 0.264178 -0.033580 -0.053433 21 C 0.264183 0.264178 4.642111 0.373253 0.352778 22 H -0.033581 -0.033580 0.373253 0.617583 -0.073372 23 H -0.053432 -0.053433 0.352778 -0.073372 0.701633 Mulliken charges: 1 1 C -0.148817 2 C -0.148817 3 C -0.280870 4 H 0.150688 5 H 0.141600 6 C -0.280871 7 H 0.150686 8 H 0.141601 9 H 0.129787 10 H 0.129787 11 C 0.126686 12 H 0.141226 13 C 0.126686 14 H 0.141225 15 C -0.118189 16 H 0.130723 17 C -0.118187 18 H 0.130723 19 O -0.507670 20 O -0.507674 21 C 0.206265 22 H 0.143824 23 H 0.119588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019030 2 C -0.019030 3 C 0.011419 6 C 0.011416 11 C 0.267912 13 C 0.267911 15 C 0.012533 17 C 0.012535 19 O -0.507670 20 O -0.507674 21 C 0.469677 Electronic spatial extent (au): = 1323.7950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3943 Y= 0.0000 Z= 0.1089 Tot= 1.3985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4600 YY= -66.6813 ZZ= -63.5004 XY= 0.0001 XZ= -2.2527 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4206 YY= -1.8007 ZZ= 1.3801 XY= 0.0001 XZ= -2.2527 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0455 YYY= 0.0004 ZZZ= -2.8507 XYY= 8.7943 XXY= -0.0003 XXZ= 1.6006 XZZ= -5.9703 YZZ= -0.0001 YYZ= -2.2168 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5230 YYYY= -446.1609 ZZZZ= -383.2778 XXXY= 0.0011 XXXZ= -18.3560 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7480 ZZZY= 0.0004 XXYY= -234.1470 XXZZ= -209.5816 YYZZ= -135.8089 XXYZ= 0.0001 YYXZ= -4.0970 ZZXY= -0.0003 N-N= 6.768646478076D+02 E-N=-2.518922038996D+03 KE= 4.960157271051D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151821 29.025954 2 O -19.151816 29.025935 3 O -10.276264 15.888563 4 O -10.237966 15.886704 5 O -10.237783 15.895171 6 O -10.192149 15.895091 7 O -10.192121 15.885742 8 O -10.185306 15.874789 9 O -10.184463 15.888908 10 O -10.182587 15.882786 11 O -10.182405 15.889139 12 O -1.082145 2.272849 13 O -0.991848 2.735950 14 O -0.862657 1.369817 15 O -0.752349 1.585885 16 O -0.749544 1.504875 17 O -0.741177 1.508298 18 O -0.641586 1.710477 19 O -0.618455 1.580926 20 O -0.592220 1.505092 21 O -0.587799 1.481145 22 O -0.527934 1.019480 23 O -0.509585 1.090689 24 O -0.497682 1.537167 25 O -0.485239 1.472983 26 O -0.448378 1.147748 27 O -0.437939 1.530607 28 O -0.433291 1.391062 29 O -0.405282 1.380426 30 O -0.405032 1.341289 31 O -0.394981 1.177325 32 O -0.386047 1.201135 33 O -0.376011 1.489508 34 O -0.351910 1.595831 35 O -0.335982 2.231252 36 O -0.323665 1.653191 37 O -0.307107 1.458558 38 O -0.299936 1.564299 39 O -0.262178 2.082107 40 O -0.261279 1.598806 41 O -0.237731 1.750303 42 V 0.012004 1.420242 43 V 0.081311 0.928721 44 V 0.101539 1.056572 45 V 0.109077 0.991127 46 V 0.130855 1.876021 47 V 0.135913 1.154380 48 V 0.140668 1.547502 49 V 0.144979 1.065084 50 V 0.154709 1.194767 51 V 0.171903 1.351208 52 V 0.173288 1.564586 53 V 0.176108 1.276402 54 V 0.202001 1.725914 55 V 0.205294 1.205783 56 V 0.210652 1.600691 57 V 0.220313 1.669440 58 V 0.223724 1.688679 59 V 0.227614 1.186412 60 V 0.239913 1.565038 61 V 0.246773 1.894647 62 V 0.255209 1.660428 63 V 0.280557 1.671604 64 V 0.317098 2.496325 65 V 0.345295 1.894180 66 V 0.398480 2.187756 67 V 0.422371 2.114877 68 V 0.487709 1.683304 69 V 0.500282 1.875578 70 V 0.516268 1.797453 71 V 0.538540 1.936000 72 V 0.552012 2.649192 73 V 0.555044 2.022754 74 V 0.564233 2.300186 75 V 0.595803 2.315462 76 V 0.595955 2.436536 77 V 0.611248 2.341967 78 V 0.622477 2.206977 79 V 0.635250 2.521131 80 V 0.640696 2.283106 81 V 0.667145 2.359466 82 V 0.675193 2.460315 83 V 0.678698 2.702022 84 V 0.710865 2.371315 85 V 0.711449 2.257840 86 V 0.768237 2.207954 87 V 0.784725 2.153309 88 V 0.807877 2.693021 89 V 0.811009 2.248264 90 V 0.825122 2.396512 91 V 0.831584 2.609787 92 V 0.845321 2.783354 93 V 0.848272 2.793765 94 V 0.852573 2.492050 95 V 0.864605 2.688550 96 V 0.867536 2.607153 97 V 0.880260 2.586510 98 V 0.899059 2.533508 99 V 0.916048 2.689652 100 V 0.920749 2.403023 101 V 0.933855 2.518863 102 V 0.940900 2.863695 103 V 0.948573 2.797558 104 V 0.963675 2.539295 105 V 1.026942 2.599307 106 V 1.031995 2.802025 107 V 1.087911 2.312841 108 V 1.106476 2.872952 109 V 1.112290 3.112597 110 V 1.160151 2.385845 111 V 1.174743 2.557542 112 V 1.198216 2.562840 113 V 1.213545 2.288341 114 V 1.256130 2.482594 115 V 1.304660 2.609073 116 V 1.330236 2.550724 117 V 1.373136 2.938756 118 V 1.392194 2.868005 119 V 1.485130 2.626428 120 V 1.488987 2.678688 121 V 1.532426 2.725604 122 V 1.583382 2.743422 123 V 1.609004 2.758426 124 V 1.626504 2.900121 125 V 1.638737 2.834750 126 V 1.671367 2.897710 127 V 1.699195 2.985531 128 V 1.712302 3.009222 129 V 1.743329 2.988800 130 V 1.766100 3.038292 131 V 1.771500 3.106578 132 V 1.781144 3.047572 133 V 1.835566 3.348562 134 V 1.837202 3.057060 135 V 1.871302 3.325657 136 V 1.905899 3.274343 137 V 1.925567 3.387252 138 V 1.932702 3.290273 139 V 1.997043 3.529409 140 V 2.011180 3.872473 141 V 2.014844 3.693151 142 V 2.021862 3.390634 143 V 2.051424 3.637427 144 V 2.056807 3.502999 145 V 2.072748 3.515848 146 V 2.096630 3.527978 147 V 2.125030 3.542722 148 V 2.129724 3.629847 149 V 2.187431 3.452498 150 V 2.210600 3.741798 151 V 2.216074 3.872906 152 V 2.244121 3.805333 153 V 2.262961 3.675826 154 V 2.310566 3.759728 155 V 2.366490 3.767669 156 V 2.373272 3.814586 157 V 2.391325 3.785641 158 V 2.412217 3.733503 159 V 2.441129 4.009413 160 V 2.463030 3.894732 161 V 2.468397 3.930136 162 V 2.488325 3.944689 163 V 2.544682 3.988284 164 V 2.572793 4.036205 165 V 2.623727 4.312936 166 V 2.669986 4.162947 167 V 2.676381 4.200021 168 V 2.695397 4.183518 169 V 2.706732 4.236158 170 V 2.727011 4.238469 171 V 2.777155 4.474383 172 V 2.821433 4.340143 173 V 2.825627 4.374057 174 V 2.869003 4.648073 175 V 2.898727 4.626166 176 V 2.926848 4.663834 177 V 2.990736 4.591512 178 V 3.155735 5.126372 179 V 4.018567 10.853533 180 V 4.174517 10.154158 181 V 4.214108 10.609897 182 V 4.268114 10.215695 183 V 4.274153 10.388093 184 V 4.414636 10.638397 185 V 4.428058 10.559174 186 V 4.560168 10.555217 187 V 4.564630 10.636783 188 V 4.712800 11.132560 189 V 5.031564 12.108120 Total kinetic energy from orbitals= 4.960157271051D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d)|C9H12O2|SJH115|20- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,2.5074741194,0. 6963689616,0.0006188244|C,2.5074245264,3.2877419197,0.0008668657|C,2.4 098854514,1.2146679796,1.462559374|H,1.5003291104,0.8149041458,1.92260 97241|H,3.2560288261,0.8234371318,2.0362133322|C,2.4098546787,2.769161 6291,1.4627065913|H,1.5002842838,3.1688029809,1.9228372804|H,3.2559813 489,3.1603179589,2.0364365094|H,2.5315511181,4.3813360539,-0.02144512| H,2.5316433474,-0.397219873,-0.0218982627|C,1.282537924,2.7695097791,- 0.7975385495|H,1.3096975664,3.1778221814,-1.8124796029|C,1.2825568695, 1.2147063441,-0.7976707774|H,1.3096900325,0.8065708227,-1.8126844385|C ,3.7291520055,2.6619275412,-0.6389965962|H,4.5348328712,3.2679687552,- 1.0452407143|C,3.7291761881,1.3223515488,-0.6391260452|H,4.5348803526, 0.7164189485,-1.0454860745|O,0.0246183874,3.1370213359,-0.2303520893|O ,0.0246727909,0.8470616835,-0.230489377|C,-0.5803598205,1.9919971015,0 .3336898242|H,-1.6485396049,1.9919913632,0.0847666071|H,-0.4594592133, 1.9919253666,1.4295627146||Version=EM64W-G09RevD.01|State=1-A|HF=-500. 5848803|RMSD=3.390e-009|RMSF=1.516e-005|Dipole=0.5484879,0.0000153,0.0 435174|Quadrupole=0.3167649,-1.3387715,1.0220066,0.0001687,-1.6757091, -0.0001206|PG=C01 [X(C9H12O2)]||@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 5 minutes 4.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:41:31 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: "H:\3rd year lab\Comp\Exercise 2\Exo\Second Attempt\ProdOPt3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5074741194,0.6963689616,0.0006188244 C,0,2.5074245264,3.2877419197,0.0008668657 C,0,2.4098854514,1.2146679796,1.462559374 H,0,1.5003291104,0.8149041458,1.9226097241 H,0,3.2560288261,0.8234371318,2.0362133322 C,0,2.4098546787,2.7691616291,1.4627065913 H,0,1.5002842838,3.1688029809,1.9228372804 H,0,3.2559813489,3.1603179589,2.0364365094 H,0,2.5315511181,4.3813360539,-0.02144512 H,0,2.5316433474,-0.397219873,-0.0218982627 C,0,1.282537924,2.7695097791,-0.7975385495 H,0,1.3096975664,3.1778221814,-1.8124796029 C,0,1.2825568695,1.2147063441,-0.7976707774 H,0,1.3096900325,0.8065708227,-1.8126844385 C,0,3.7291520055,2.6619275412,-0.6389965962 H,0,4.5348328712,3.2679687552,-1.0452407143 C,0,3.7291761881,1.3223515488,-0.6391260452 H,0,4.5348803526,0.7164189485,-1.0454860745 O,0,0.0246183874,3.1370213359,-0.2303520893 O,0,0.0246727909,0.8470616835,-0.230489377 C,0,-0.5803598205,1.9919971015,0.3336898242 H,0,-1.6485396049,1.9919913632,0.0847666071 H,0,-0.4594592133,1.9919253666,1.4295627146 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5542 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0941 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.5512 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.5542 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.5512 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.5145 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0946 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.5545 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0946 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0943 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.5548 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.428 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0943 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.428 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3396 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0869 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4125 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4125 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1025 calculate D2E/DX2 analytically ! ! A1 A(3,1,10) 110.7374 calculate D2E/DX2 analytically ! ! A2 A(3,1,13) 108.848 calculate D2E/DX2 analytically ! ! A3 A(3,1,17) 108.0689 calculate D2E/DX2 analytically ! ! A4 A(10,1,13) 109.9282 calculate D2E/DX2 analytically ! ! A5 A(10,1,17) 112.7448 calculate D2E/DX2 analytically ! ! A6 A(13,1,17) 106.349 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 110.7375 calculate D2E/DX2 analytically ! ! A8 A(6,2,11) 108.8486 calculate D2E/DX2 analytically ! ! A9 A(6,2,15) 108.0689 calculate D2E/DX2 analytically ! ! A10 A(9,2,11) 109.9281 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 112.7447 calculate D2E/DX2 analytically ! ! A12 A(11,2,15) 106.3484 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 109.005 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 108.9807 calculate D2E/DX2 analytically ! ! A15 A(1,3,6) 109.4863 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 106.946 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 111.4117 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 110.9401 calculate D2E/DX2 analytically ! ! A19 A(2,6,3) 109.4863 calculate D2E/DX2 analytically ! ! A20 A(2,6,7) 109.0052 calculate D2E/DX2 analytically ! ! A21 A(2,6,8) 108.9807 calculate D2E/DX2 analytically ! ! A22 A(3,6,7) 111.4117 calculate D2E/DX2 analytically ! ! A23 A(3,6,8) 110.9402 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 106.9457 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 109.4572 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 109.5184 calculate D2E/DX2 analytically ! ! A27 A(2,11,19) 113.9017 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 111.903 calculate D2E/DX2 analytically ! ! A29 A(12,11,19) 107.1105 calculate D2E/DX2 analytically ! ! A30 A(13,11,19) 104.9164 calculate D2E/DX2 analytically ! ! A31 A(1,13,11) 109.5183 calculate D2E/DX2 analytically ! ! A32 A(1,13,14) 109.4579 calculate D2E/DX2 analytically ! ! A33 A(1,13,20) 113.9005 calculate D2E/DX2 analytically ! ! A34 A(11,13,14) 111.9028 calculate D2E/DX2 analytically ! ! A35 A(11,13,20) 104.9166 calculate D2E/DX2 analytically ! ! A36 A(14,13,20) 107.111 calculate D2E/DX2 analytically ! ! A37 A(2,15,16) 121.6992 calculate D2E/DX2 analytically ! ! A38 A(2,15,17) 114.4106 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 123.8842 calculate D2E/DX2 analytically ! ! A40 A(1,17,15) 114.4106 calculate D2E/DX2 analytically ! ! A41 A(1,17,18) 121.6993 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 123.8841 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 109.1031 calculate D2E/DX2 analytically ! ! A44 A(13,20,21) 109.1031 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3072 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.0564 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.4869 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.0567 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.486 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.4134 calculate D2E/DX2 analytically ! ! D1 D(10,1,3,4) -59.1624 calculate D2E/DX2 analytically ! ! D2 D(10,1,3,5) 57.2267 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,6) 178.7343 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,4) 61.7916 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,5) 178.1807 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,6) -60.3117 calculate D2E/DX2 analytically ! ! D7 D(17,1,3,4) 176.8939 calculate D2E/DX2 analytically ! ! D8 D(17,1,3,5) -66.717 calculate D2E/DX2 analytically ! ! D9 D(17,1,3,6) 54.7906 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,11) 60.3324 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,14) -176.644 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,20) -56.7846 calculate D2E/DX2 analytically ! ! D13 D(10,1,13,11) -178.2185 calculate D2E/DX2 analytically ! ! D14 D(10,1,13,14) -55.1949 calculate D2E/DX2 analytically ! ! D15 D(10,1,13,20) 64.6644 calculate D2E/DX2 analytically ! ! D16 D(17,1,13,11) -55.8789 calculate D2E/DX2 analytically ! ! D17 D(17,1,13,14) 67.1447 calculate D2E/DX2 analytically ! ! D18 D(17,1,13,20) -172.9959 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) -57.7646 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) 121.3772 calculate D2E/DX2 analytically ! ! D21 D(10,1,17,15) 179.5088 calculate D2E/DX2 analytically ! ! D22 D(10,1,17,18) -1.3494 calculate D2E/DX2 analytically ! ! D23 D(13,1,17,15) 58.969 calculate D2E/DX2 analytically ! ! D24 D(13,1,17,18) -121.8892 calculate D2E/DX2 analytically ! ! D25 D(9,2,6,3) -178.7343 calculate D2E/DX2 analytically ! ! D26 D(9,2,6,7) 59.1622 calculate D2E/DX2 analytically ! ! D27 D(9,2,6,8) -57.2266 calculate D2E/DX2 analytically ! ! D28 D(11,2,6,3) 60.3114 calculate D2E/DX2 analytically ! ! D29 D(11,2,6,7) -61.7921 calculate D2E/DX2 analytically ! ! D30 D(11,2,6,8) -178.1809 calculate D2E/DX2 analytically ! ! D31 D(15,2,6,3) -54.7905 calculate D2E/DX2 analytically ! ! D32 D(15,2,6,7) -176.894 calculate D2E/DX2 analytically ! ! D33 D(15,2,6,8) 66.7171 calculate D2E/DX2 analytically ! ! D34 D(6,2,11,12) 176.646 calculate D2E/DX2 analytically ! ! D35 D(6,2,11,13) -60.3306 calculate D2E/DX2 analytically ! ! D36 D(6,2,11,19) 56.7869 calculate D2E/DX2 analytically ! ! D37 D(9,2,11,12) 55.1965 calculate D2E/DX2 analytically ! ! D38 D(9,2,11,13) 178.2199 calculate D2E/DX2 analytically ! ! D39 D(9,2,11,19) -64.6626 calculate D2E/DX2 analytically ! ! D40 D(15,2,11,12) -67.1426 calculate D2E/DX2 analytically ! ! D41 D(15,2,11,13) 55.8808 calculate D2E/DX2 analytically ! ! D42 D(15,2,11,19) 172.9983 calculate D2E/DX2 analytically ! ! D43 D(6,2,15,16) -121.3772 calculate D2E/DX2 analytically ! ! D44 D(6,2,15,17) 57.7648 calculate D2E/DX2 analytically ! ! D45 D(9,2,15,16) 1.3496 calculate D2E/DX2 analytically ! ! D46 D(9,2,15,17) -179.5084 calculate D2E/DX2 analytically ! ! D47 D(11,2,15,16) 121.8888 calculate D2E/DX2 analytically ! ! D48 D(11,2,15,17) -58.9692 calculate D2E/DX2 analytically ! ! D49 D(1,3,6,2) -0.0001 calculate D2E/DX2 analytically ! ! D50 D(1,3,6,7) 120.6508 calculate D2E/DX2 analytically ! ! D51 D(1,3,6,8) -120.3192 calculate D2E/DX2 analytically ! ! D52 D(4,3,6,2) -120.6506 calculate D2E/DX2 analytically ! ! D53 D(4,3,6,7) 0.0003 calculate D2E/DX2 analytically ! ! D54 D(4,3,6,8) 119.0303 calculate D2E/DX2 analytically ! ! D55 D(5,3,6,2) 120.319 calculate D2E/DX2 analytically ! ! D56 D(5,3,6,7) -119.0301 calculate D2E/DX2 analytically ! ! D57 D(5,3,6,8) -0.0001 calculate D2E/DX2 analytically ! ! D58 D(2,11,13,1) -0.0013 calculate D2E/DX2 analytically ! ! D59 D(2,11,13,14) -121.5645 calculate D2E/DX2 analytically ! ! D60 D(2,11,13,20) 122.6327 calculate D2E/DX2 analytically ! ! D61 D(12,11,13,1) 121.5611 calculate D2E/DX2 analytically ! ! D62 D(12,11,13,14) -0.0021 calculate D2E/DX2 analytically ! ! D63 D(12,11,13,20) -115.8049 calculate D2E/DX2 analytically ! ! D64 D(19,11,13,1) -122.6366 calculate D2E/DX2 analytically ! ! D65 D(19,11,13,14) 115.8002 calculate D2E/DX2 analytically ! ! D66 D(19,11,13,20) -0.0026 calculate D2E/DX2 analytically ! ! D67 D(2,11,19,21) -108.2734 calculate D2E/DX2 analytically ! ! D68 D(12,11,19,21) 130.552 calculate D2E/DX2 analytically ! ! D69 D(13,11,19,21) 11.4787 calculate D2E/DX2 analytically ! ! D70 D(1,13,20,21) 108.2773 calculate D2E/DX2 analytically ! ! D71 D(11,13,20,21) -11.4743 calculate D2E/DX2 analytically ! ! D72 D(14,13,20,21) -130.5477 calculate D2E/DX2 analytically ! ! D73 D(2,15,17,1) -0.0001 calculate D2E/DX2 analytically ! ! D74 D(2,15,17,18) -179.1206 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,1) 179.1205 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(11,19,21,20) -19.167 calculate D2E/DX2 analytically ! ! D78 D(11,19,21,22) -137.7308 calculate D2E/DX2 analytically ! ! D79 D(11,19,21,23) 101.9739 calculate D2E/DX2 analytically ! ! D80 D(13,20,21,19) 19.1651 calculate D2E/DX2 analytically ! ! D81 D(13,20,21,22) 137.7287 calculate D2E/DX2 analytically ! ! D82 D(13,20,21,23) -101.9763 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 2.507474 0.696369 0.000619 2 6 0 2.507425 3.287742 0.000867 3 6 0 2.409885 1.214668 1.462559 4 1 0 1.500329 0.814904 1.922610 5 1 0 3.256029 0.823437 2.036213 6 6 0 2.409855 2.769162 1.462707 7 1 0 1.500284 3.168803 1.922837 8 1 0 3.255981 3.160318 2.036437 9 1 0 2.531551 4.381336 -0.021445 10 1 0 2.531643 -0.397220 -0.021898 11 6 0 1.282538 2.769510 -0.797539 12 1 0 1.309698 3.177822 -1.812480 13 6 0 1.282557 1.214706 -0.797671 14 1 0 1.309690 0.806571 -1.812684 15 6 0 3.729152 2.661928 -0.638997 16 1 0 4.534833 3.267969 -1.045241 17 6 0 3.729176 1.322352 -0.639126 18 1 0 4.534880 0.716419 -1.045486 19 8 0 0.024618 3.137021 -0.230352 20 8 0 0.024673 0.847062 -0.230489 21 6 0 -0.580360 1.991997 0.333690 22 1 0 -1.648540 1.991991 0.084767 23 1 0 -0.459459 1.991925 1.429563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.591373 0.000000 3 C 1.554165 2.538443 0.000000 4 H 2.173118 3.289721 1.094875 0.000000 5 H 2.172585 3.282658 1.094577 1.759392 0.000000 6 C 2.538444 1.554162 1.554494 2.204058 2.197900 7 H 3.289724 2.173119 2.204058 2.353899 2.931933 8 H 3.282661 2.172583 2.197901 2.931934 2.336881 9 H 3.685112 1.094088 3.499265 4.190728 4.173424 10 H 1.094088 3.685112 2.194680 2.512760 2.500112 11 C 2.536816 1.551246 2.965887 3.356654 3.963838 12 H 3.298425 2.175973 3.973697 4.423869 4.913631 13 C 1.551245 2.536817 2.525769 2.758114 3.475425 14 H 2.175983 3.298446 3.479108 3.740165 4.313065 15 C 2.401047 1.514492 2.872553 3.865356 3.280342 16 H 3.437605 2.281472 3.875630 4.902436 4.135992 17 C 1.514491 2.401047 2.483789 3.433330 2.762286 18 H 2.281472 3.437606 3.324778 4.245915 3.338231 19 O 3.489227 2.498100 3.500127 3.493593 4.575151 20 O 2.498084 3.489198 2.948014 2.610447 3.947171 21 C 3.365161 3.365136 3.289400 2.870450 4.356833 22 H 4.354098 4.354084 4.355842 3.831263 5.406335 23 H 3.538791 3.538744 2.972937 2.338642 3.941858 6 7 8 9 10 6 C 0.000000 7 H 1.094875 0.000000 8 H 1.094577 1.759389 0.000000 9 H 2.194681 2.512764 2.500112 0.000000 10 H 3.499265 4.190730 4.173426 4.778556 0.000000 11 C 2.525777 2.758132 3.475432 2.181820 3.491426 12 H 3.479108 3.740187 4.313059 2.479753 4.180940 13 C 2.965879 3.356645 3.963833 3.491426 2.181822 14 H 3.973702 4.423866 4.913645 4.180960 2.479757 15 C 2.483788 3.433332 2.762286 2.184487 3.342637 16 H 3.324777 4.245916 3.338231 2.510156 4.300419 17 C 2.872554 3.865359 3.280346 3.342637 2.184486 18 H 3.875631 4.902439 4.135997 4.300419 2.510156 19 O 2.948071 2.610522 3.947224 2.806541 4.338143 20 O 3.500068 3.493527 4.575092 4.338114 2.806537 21 C 3.289384 2.870425 4.356815 3.939423 3.939462 22 H 4.355832 3.831251 5.406323 4.815953 4.815977 23 H 2.972904 2.338580 3.941819 4.094002 4.094075 11 12 13 14 15 11 C 0.000000 12 H 1.094332 0.000000 13 C 1.554803 2.210067 0.000000 14 H 2.210065 2.371251 1.094332 0.000000 15 C 2.454105 2.738059 2.847008 3.267061 0.000000 16 H 3.299582 3.316365 3.854151 4.129043 1.086942 17 C 2.846998 3.267018 2.454113 2.738098 1.339576 18 H 3.854139 4.128994 3.299593 3.316410 2.144629 19 O 1.427980 2.038681 2.366338 3.096156 3.757163 20 O 2.366342 3.096195 1.427981 2.038688 4.145333 21 C 2.313999 3.095891 2.314004 3.095876 4.468425 22 H 3.158198 3.709030 3.158195 3.708998 5.467377 23 H 2.932434 3.879060 2.932449 3.879062 4.719354 16 17 18 19 20 16 H 0.000000 17 C 2.144630 0.000000 18 H 2.551550 1.086942 0.000000 19 O 4.585109 4.145343 5.183264 0.000000 20 O 5.183257 3.757157 4.585113 2.289960 0.000000 21 C 5.449289 4.468433 5.449303 1.412523 1.412530 22 H 6.413979 5.467382 6.413988 2.051792 2.051802 23 H 5.718032 4.719372 5.718060 2.073859 2.073854 21 22 23 21 C 0.000000 22 H 1.096800 0.000000 23 H 1.102522 1.795101 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 0.797459 -1.295683 -0.028441 2 6 0 0.797433 1.295690 -0.028342 3 6 0 0.701661 -0.777299 1.433588 4 1 0 -0.207336 -1.177028 1.894772 5 1 0 1.548501 -1.168504 2.006230 6 6 0 0.701645 0.777195 1.433646 7 1 0 -0.207359 1.176871 1.894864 8 1 0 1.548476 1.168376 2.006319 9 1 0 0.821543 2.389282 -0.050747 10 1 0 0.821591 -2.389273 -0.050924 11 6 0 -0.428433 0.777423 -0.825220 12 1 0 -0.402509 1.185677 -1.840218 13 6 0 -0.428428 -0.777380 -0.825263 14 1 0 -0.402539 -1.185575 -1.840286 15 6 0 2.018372 0.669827 -0.669662 16 1 0 2.823562 1.275838 -1.076925 17 6 0 2.018384 -0.669749 -0.669714 18 1 0 2.823586 -1.275712 -1.077023 19 8 0 -1.685655 1.144979 -0.256519 20 8 0 -1.685621 -1.144981 -0.256524 21 6 0 -2.289954 -0.000007 0.308328 22 1 0 -3.358437 -0.000018 0.060710 23 1 0 -2.167714 -0.000017 1.404052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112604 1.1810413 1.0822683 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.506979105880 -2.448486213143 -0.053745324610 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 1.506979105880 -2.448486213143 -0.053745324610 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 1.506979105880 -2.448486213143 -0.053745324610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.506979105880 -2.448486213143 -0.053745324610 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506930710826 2.448499005369 -0.053558804712 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 1.506930710826 2.448499005369 -0.053558804712 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 1.506930710826 2.448499005369 -0.053558804712 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506930710826 2.448499005369 -0.053558804712 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.325947718507 -1.468882073394 2.709088718785 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 1.325947718507 -1.468882073394 2.709088718785 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 1.325947718507 -1.468882073394 2.709088718785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.325947718507 -1.468882073394 2.709088718785 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.391808108155 -2.224260296196 3.580600806122 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 -0.391808108155 -2.224260296196 3.580600806122 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 2.926243489028 -2.208153467436 3.791225802222 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 2.926243489028 -2.208153467436 3.791225802222 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.325916750349 1.468685210982 2.709197631322 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 C6 Shell 18 SP 3 bf 51 - 54 1.325916750349 1.468685210982 2.709197631322 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 C6 Shell 19 SP 1 bf 55 - 58 1.325916750349 1.468685210982 2.709197631322 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.325916750349 1.468685210982 2.709197631322 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.391851644150 2.223963864512 3.580774476313 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.391851644150 2.223963864512 3.580774476313 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.926194640262 2.207911318625 3.791393057407 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.926194640262 2.207911318625 3.791393057407 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 1.552490697863 4.515089565879 -0.095897164674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 1.552490697863 4.515089565879 -0.095897164674 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 1.552581420628 -4.515072482231 -0.096233079364 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 1.552581420628 -4.515072482231 -0.096233079364 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -0.809620119949 1.469116535545 -1.559440732811 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 30 SP 3 bf 74 - 77 -0.809620119949 1.469116535545 -1.559440732811 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 31 SP 1 bf 78 - 81 -0.809620119949 1.469116535545 -1.559440732811 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -0.809620119949 1.469116535545 -1.559440732811 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -0.760632153554 2.240604124498 -3.477507121768 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -0.760632153554 2.240604124498 -3.477507121768 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -0.809611472637 -1.469036156828 -1.559521258344 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 36 SP 3 bf 91 - 94 -0.809611472637 -1.469036156828 -1.559521258344 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 37 SP 1 bf 95 - 98 -0.809611472637 -1.469036156828 -1.559521258344 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -0.809611472637 -1.469036156828 -1.559521258344 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.760687811661 -2.240411550128 -3.477635844643 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.760687811661 -2.240411550128 -3.477635844643 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.814171185553 1.265790263746 -1.265477191523 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 42 SP 3 bf 108 - 111 3.814171185553 1.265790263746 -1.265477191523 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 43 SP 1 bf 112 - 115 3.814171185553 1.265790263746 -1.265477191523 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.814171185553 1.265790263746 -1.265477191523 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.335758750175 2.410983910481 -2.035092954480 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.335758750175 2.410983910481 -2.035092954480 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.814193452531 -1.265641506397 -1.265575926443 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 C17 Shell 48 SP 3 bf 125 - 128 3.814193452531 -1.265641506397 -1.265575926443 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 C17 Shell 49 SP 1 bf 129 - 132 3.814193452531 -1.265641506397 -1.265575926443 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.814193452531 -1.265641506397 -1.265575926443 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.335803848779 -2.410746457913 -2.035278741533 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.335803848779 -2.410746457913 -2.035278741533 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.185425880074 2.163696399054 -0.484750169637 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 O19 Shell 54 SP 3 bf 142 - 145 -3.185425880074 2.163696399054 -0.484750169637 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 O19 Shell 55 SP 1 bf 146 - 149 -3.185425880074 2.163696399054 -0.484750169637 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.185425880074 2.163696399054 -0.484750169637 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.185362933797 -2.163700207791 -0.484760245046 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 O20 Shell 58 SP 3 bf 157 - 160 -3.185362933797 -2.163700207791 -0.484760245046 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 O20 Shell 59 SP 1 bf 161 - 164 -3.185362933797 -2.163700207791 -0.484760245046 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.185362933797 -2.163700207791 -0.484760245046 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.327385648868 -0.000013849013 0.582655319844 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 C21 Shell 62 SP 3 bf 172 - 175 -4.327385648868 -0.000013849013 0.582655319844 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 C21 Shell 63 SP 1 bf 176 - 179 -4.327385648868 -0.000013849013 0.582655319844 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.327385648868 -0.000013849013 0.582655319844 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.346526118304 -0.000033219032 0.114725214559 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 -6.346526118304 -0.000033219032 0.114725214559 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.096386593092 -0.000032142361 2.653274278263 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 -4.096386593092 -0.000032142361 2.653274278263 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 676.8646478076 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: "H:\3rd year lab\Comp\Exercise 2\Exo\Second Attempt\ProdOPt3.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) = -500.584880256 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 3.96D+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 8.22D-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 8.52D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-13 5.46D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.75D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15182 -19.15182 -10.27626 -10.23797 -10.23778 Alpha occ. eigenvalues -- -10.19215 -10.19212 -10.18531 -10.18446 -10.18259 Alpha occ. eigenvalues -- -10.18240 -1.08215 -0.99185 -0.86266 -0.75235 Alpha occ. eigenvalues -- -0.74954 -0.74118 -0.64159 -0.61845 -0.59222 Alpha occ. eigenvalues -- -0.58780 -0.52793 -0.50959 -0.49768 -0.48524 Alpha occ. eigenvalues -- -0.44838 -0.43794 -0.43329 -0.40528 -0.40503 Alpha occ. eigenvalues -- -0.39498 -0.38605 -0.37601 -0.35191 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29994 -0.26218 -0.26128 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10154 0.10908 0.13085 Alpha virt. eigenvalues -- 0.13591 0.14067 0.14498 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17329 0.17611 0.20200 0.20529 0.21065 Alpha virt. eigenvalues -- 0.22031 0.22372 0.22761 0.23991 0.24677 Alpha virt. eigenvalues -- 0.25521 0.28056 0.31710 0.34529 0.39848 Alpha virt. eigenvalues -- 0.42237 0.48771 0.50028 0.51627 0.53854 Alpha virt. eigenvalues -- 0.55201 0.55504 0.56423 0.59580 0.59596 Alpha virt. eigenvalues -- 0.61125 0.62248 0.63525 0.64070 0.66714 Alpha virt. eigenvalues -- 0.67519 0.67870 0.71087 0.71145 0.76824 Alpha virt. eigenvalues -- 0.78473 0.80788 0.81101 0.82512 0.83158 Alpha virt. eigenvalues -- 0.84532 0.84827 0.85257 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88026 0.89906 0.91605 0.92075 0.93386 Alpha virt. eigenvalues -- 0.94090 0.94857 0.96367 1.02694 1.03199 Alpha virt. eigenvalues -- 1.08791 1.10648 1.11229 1.16015 1.17474 Alpha virt. eigenvalues -- 1.19822 1.21354 1.25613 1.30466 1.33024 Alpha virt. eigenvalues -- 1.37314 1.39219 1.48513 1.48899 1.53243 Alpha virt. eigenvalues -- 1.58338 1.60900 1.62650 1.63874 1.67137 Alpha virt. eigenvalues -- 1.69919 1.71230 1.74333 1.76610 1.77150 Alpha virt. eigenvalues -- 1.78114 1.83557 1.83720 1.87130 1.90590 Alpha virt. eigenvalues -- 1.92557 1.93270 1.99704 2.01118 2.01484 Alpha virt. eigenvalues -- 2.02186 2.05142 2.05681 2.07275 2.09663 Alpha virt. eigenvalues -- 2.12503 2.12972 2.18743 2.21060 2.21607 Alpha virt. eigenvalues -- 2.24412 2.26296 2.31057 2.36649 2.37327 Alpha virt. eigenvalues -- 2.39132 2.41222 2.44113 2.46303 2.46840 Alpha virt. eigenvalues -- 2.48832 2.54468 2.57279 2.62373 2.66999 Alpha virt. eigenvalues -- 2.67638 2.69540 2.70673 2.72701 2.77716 Alpha virt. eigenvalues -- 2.82143 2.82563 2.86900 2.89873 2.92685 Alpha virt. eigenvalues -- 2.99074 3.15574 4.01857 4.17452 4.21411 Alpha virt. eigenvalues -- 4.26811 4.27415 4.41464 4.42806 4.56017 Alpha virt. eigenvalues -- 4.56463 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15182 -19.15182 -10.27626 -10.23797 -10.23778 1 1 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 2 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 3 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 4 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 5 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 6 3S -0.00046 0.00019 -0.00126 0.00328 0.00682 7 3PX -0.00011 0.00028 0.00031 -0.00184 -0.00257 8 3PY -0.00019 0.00005 -0.00080 0.00067 0.00225 9 3PZ -0.00007 -0.00025 -0.00064 -0.00045 -0.00021 10 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 11 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 12 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 13 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 14 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 15 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 16 2 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 18 2PX -0.00004 -0.00004 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00049 0.00005 -0.00126 0.00329 -0.00681 22 3PX 0.00018 0.00023 0.00031 -0.00184 0.00257 23 3PY -0.00019 0.00001 0.00080 -0.00068 0.00225 24 3PZ -0.00001 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 26 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 28 4XY -0.00002 -0.00002 -0.00003 0.00002 -0.00006 29 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 32 2S -0.00002 -0.00006 -0.00012 -0.00020 -0.00046 33 2PX 0.00004 -0.00002 0.00010 0.00012 0.00015 34 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 35 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 36 3S 0.00018 0.00036 0.00102 0.00002 0.00081 37 3PX -0.00019 -0.00005 -0.00031 -0.00054 -0.00164 38 3PY 0.00008 -0.00004 -0.00011 0.00016 0.00106 39 3PZ -0.00023 -0.00002 -0.00051 -0.00019 -0.00037 40 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 41 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 42 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 43 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 44 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 45 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 46 4 H 1S -0.00007 0.00003 -0.00009 -0.00002 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-0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00193 -0.00101 0.00254 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 187 2S -0.00377 -0.01774 -0.00270 0.00321 0.00088 188 23 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 189 2S -0.00423 0.00397 -0.00298 -0.03301 -0.00028 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00050 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00071 0.00011 0.00086 173 2PX 0.00193 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00058 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00012 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00081 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34152 173 2PX 0.00000 0.00000 0.42260 174 2PY 0.00000 0.00000 0.00000 0.29838 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42348 176 3S -0.02740 0.20764 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08937 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04069 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07766 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00719 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00088 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03363 0.09482 0.00000 0.00676 187 2S -0.00129 0.01888 0.05548 0.00000 0.00528 188 23 H 1S -0.00182 0.03181 0.00210 0.00000 0.09705 189 2S -0.00088 0.01390 0.00198 0.00000 0.06192 176 177 178 179 180 176 3S 0.22656 177 3PX 0.00000 0.06345 178 3PY 0.00000 0.00000 0.02922 179 3PZ 0.00000 0.00000 0.00000 0.05831 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03845 0.04906 0.00000 0.00083 0.00859 187 2S 0.02310 0.04169 0.00000 0.00049 0.00866 188 23 H 1S 0.04256 0.00080 0.00000 0.04064 -0.00135 189 2S 0.02631 0.00096 0.00000 0.02667 -0.00571 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00264 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 187 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 188 23 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 189 2S -0.00374 0.01139 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22417 187 2S 0.11533 0.16275 188 23 H 1S -0.00073 -0.01174 0.22507 189 2S -0.01326 -0.04764 0.12845 0.21967 Gross orbital populations: 1 1 1 C 1S 1.99295 2 2S 0.68124 3 2PX 0.68965 4 2PY 0.72280 5 2PZ 0.68569 6 3S 0.59379 7 3PX 0.22732 8 3PY 0.29307 9 3PZ 0.23823 10 4XX -0.00487 11 4YY 0.01098 12 4ZZ -0.00443 13 4XY 0.00600 14 4XZ 0.01053 15 4YZ 0.00588 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68965 19 2PY 0.72280 20 2PZ 0.68569 21 3S 0.59379 22 3PX 0.22732 23 3PY 0.29307 24 3PZ 0.23823 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00443 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00588 31 3 C 1S 1.99223 32 2S 0.68035 33 2PX 0.72680 34 2PY 0.68422 35 2PZ 0.68600 36 3S 0.59559 37 3PX 0.33937 38 3PY 0.27159 39 3PZ 0.27922 40 4XX 0.00595 41 4YY -0.00231 42 4ZZ -0.00199 43 4XY 0.00707 44 4XZ 0.00963 45 4YZ 0.00715 46 4 H 1S 0.53027 47 2S 0.31904 48 5 H 1S 0.53165 49 2S 0.32675 50 6 C 1S 1.99223 51 2S 0.68035 52 2PX 0.72680 53 2PY 0.68422 54 2PZ 0.68601 55 3S 0.59559 56 3PX 0.33937 57 3PY 0.27159 58 3PZ 0.27922 59 4XX 0.00595 60 4YY -0.00231 61 4ZZ -0.00199 62 4XY 0.00707 63 4XZ 0.00963 64 4YZ 0.00715 65 7 H 1S 0.53027 66 2S 0.31904 67 8 H 1S 0.53165 68 2S 0.32675 69 9 H 1S 0.53497 70 2S 0.33524 71 10 H 1S 0.53497 72 2S 0.33524 73 11 C 1S 1.99264 74 2S 0.69814 75 2PX 0.60440 76 2PY 0.70701 77 2PZ 0.71233 78 3S 0.48230 79 3PX 0.13471 80 3PY 0.23688 81 3PZ 0.25905 82 4XX 0.00560 83 4YY -0.00070 84 4ZZ 0.00763 85 4XY 0.01050 86 4XZ 0.01486 87 4YZ 0.00797 88 12 H 1S 0.53954 89 2S 0.31924 90 13 C 1S 1.99264 91 2S 0.69814 92 2PX 0.60441 93 2PY 0.70700 94 2PZ 0.71233 95 3S 0.48230 96 3PX 0.13472 97 3PY 0.23687 98 3PZ 0.25905 99 4XX 0.00560 100 4YY -0.00070 101 4ZZ 0.00763 102 4XY 0.01050 103 4XZ 0.01486 104 4YZ 0.00796 105 14 H 1S 0.53954 106 2S 0.31924 107 15 C 1S 1.99207 108 2S 0.70481 109 2PX 0.68836 110 2PY 0.76737 111 2PZ 0.60145 112 3S 0.52876 113 3PX 0.24979 114 3PY 0.19745 115 3PZ 0.37921 116 4XX 0.00055 117 4YY 0.00282 118 4ZZ -0.01855 119 4XY 0.01249 120 4XZ 0.00419 121 4YZ 0.00742 122 16 H 1S 0.53034 123 2S 0.33894 124 17 C 1S 1.99207 125 2S 0.70481 126 2PX 0.68836 127 2PY 0.76736 128 2PZ 0.60145 129 3S 0.52876 130 3PX 0.24979 131 3PY 0.19744 132 3PZ 0.37922 133 4XX 0.00055 134 4YY 0.00282 135 4ZZ -0.01855 136 4XY 0.01249 137 4XZ 0.00419 138 4YZ 0.00742 139 18 H 1S 0.53034 140 2S 0.33894 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89254 144 2PY 0.95955 145 2PZ 1.06558 146 3S 1.02002 147 3PX 0.48935 148 3PY 0.56357 149 3PZ 0.62274 150 4XX 0.00514 151 4YY -0.00268 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89254 159 2PY 0.95955 160 2PZ 1.06558 161 3S 1.02002 162 3PX 0.48936 163 3PY 0.56357 164 3PZ 0.62273 165 4XX 0.00514 166 4YY -0.00268 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70809 173 2PX 0.72355 174 2PY 0.54078 175 2PZ 0.72449 176 3S 0.44540 177 3PX 0.23837 178 3PY 0.10390 179 3PZ 0.23902 180 4XX 0.01352 181 4YY 0.00484 182 4ZZ 0.01366 183 4XY 0.01895 184 4XZ 0.00674 185 4YZ 0.02048 186 22 H 1S 0.54163 187 2S 0.31454 188 23 H 1S 0.54357 189 2S 0.33684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070617 0.009570 0.345627 -0.033515 -0.030484 -0.039851 2 C 0.009570 5.070621 -0.039851 0.001504 0.001613 0.345627 3 C 0.345627 -0.039851 5.086322 0.362095 0.368587 0.357686 4 H -0.033515 0.001504 0.362095 0.587327 -0.035710 -0.032815 5 H -0.030484 0.001613 0.368587 -0.035710 0.591207 -0.030334 6 C -0.039851 0.345627 0.357686 -0.032815 -0.030334 5.086320 7 H 0.001504 -0.033515 -0.032816 -0.010001 0.004163 0.362095 8 H 0.001613 -0.030484 -0.030334 0.004163 -0.010650 0.368587 9 H -0.000012 0.370082 0.005162 -0.000134 -0.000145 -0.040579 10 H 0.370083 -0.000012 -0.040579 -0.001200 -0.002393 0.005162 11 C -0.048213 0.347086 -0.024569 0.002526 0.000201 -0.025776 12 H 0.003266 -0.063380 0.000109 -0.000040 0.000008 0.006116 13 C 0.347087 -0.048214 -0.025776 -0.009889 0.004507 -0.024569 14 H -0.063379 0.003266 0.006116 0.000255 -0.000159 0.000109 15 C -0.051478 0.345812 -0.033371 0.000880 0.002124 -0.025711 16 H 0.005507 -0.041990 -0.000176 0.000019 -0.000003 0.003484 17 C 0.345816 -0.051477 -0.025711 0.005133 -0.004800 -0.033372 18 H -0.041990 0.005507 0.003484 -0.000181 0.000493 -0.000176 19 O -0.001099 -0.045176 0.000882 -0.000388 -0.000019 -0.001628 20 O -0.045178 -0.001100 -0.001629 0.009459 0.000157 0.000882 21 C 0.001069 0.001068 0.000598 -0.000484 0.000016 0.000598 22 H -0.000425 -0.000425 0.000148 0.000120 -0.000002 0.000148 23 H 0.002682 0.002682 -0.001135 0.000189 0.000022 -0.001135 7 8 9 10 11 12 1 C 0.001504 0.001613 -0.000012 0.370083 -0.048213 0.003266 2 C -0.033515 -0.030484 0.370082 -0.000012 0.347086 -0.063380 3 C -0.032816 -0.030334 0.005162 -0.040579 -0.024569 0.000109 4 H -0.010001 0.004163 -0.000134 -0.001200 0.002526 -0.000040 5 H 0.004163 -0.010650 -0.000145 -0.002393 0.000201 0.000008 6 C 0.362095 0.368587 -0.040579 0.005162 -0.025776 0.006116 7 H 0.587332 -0.035710 -0.001200 -0.000134 -0.009888 0.000254 8 H -0.035710 0.591206 -0.002393 -0.000145 0.004507 -0.000159 9 H -0.001200 -0.002393 0.610119 0.000000 -0.036972 -0.004991 10 H -0.000134 -0.000145 0.000000 0.610118 0.005515 -0.000168 11 C -0.009888 0.004507 -0.036972 0.005515 4.895978 0.375356 12 H 0.000254 -0.000159 -0.004991 -0.000168 0.375356 0.614975 13 C 0.002526 0.000201 0.005515 -0.036972 0.330851 -0.036477 14 H -0.000040 0.000008 -0.000168 -0.004991 -0.036478 -0.006014 15 C 0.005133 -0.004800 -0.035311 0.006779 -0.033707 0.002429 16 H -0.000181 0.000493 -0.005885 -0.000131 0.002221 0.000333 17 C 0.000880 0.002124 0.006779 -0.035311 -0.017405 0.001583 18 H 0.000019 -0.000003 -0.000131 -0.005885 0.000008 0.000010 19 O 0.009458 0.000157 0.000841 -0.000074 0.227071 -0.042472 20 O -0.000388 -0.000019 -0.000074 0.000841 -0.032046 0.002698 21 C -0.000484 0.000016 -0.000360 -0.000360 -0.057795 0.005700 22 H 0.000120 -0.000002 -0.000002 -0.000002 0.002837 0.000246 23 H 0.000189 0.000022 0.000073 0.000073 0.002006 -0.000609 13 14 15 16 17 18 1 C 0.347087 -0.063379 -0.051478 0.005507 0.345816 -0.041990 2 C -0.048214 0.003266 0.345812 -0.041990 -0.051477 0.005507 3 C -0.025776 0.006116 -0.033371 -0.000176 -0.025711 0.003484 4 H -0.009889 0.000255 0.000880 0.000019 0.005133 -0.000181 5 H 0.004507 -0.000159 0.002124 -0.000003 -0.004800 0.000493 6 C -0.024569 0.000109 -0.025711 0.003484 -0.033372 -0.000176 7 H 0.002526 -0.000040 0.005133 -0.000181 0.000880 0.000019 8 H 0.000201 0.000008 -0.004800 0.000493 0.002124 -0.000003 9 H 0.005515 -0.000168 -0.035311 -0.005885 0.006779 -0.000131 10 H -0.036972 -0.004991 0.006779 -0.000131 -0.035311 -0.005885 11 C 0.330851 -0.036478 -0.033707 0.002221 -0.017405 0.000008 12 H -0.036477 -0.006014 0.002429 0.000333 0.001583 0.000010 13 C 4.895981 0.375355 -0.017405 0.000008 -0.033707 0.002221 14 H 0.375355 0.614977 0.001583 0.000010 0.002428 0.000333 15 C -0.017405 0.001583 4.978410 0.366278 0.654509 -0.047064 16 H 0.000008 0.000010 0.366278 0.592982 -0.047063 -0.006582 17 C -0.033707 0.002428 0.654509 -0.047063 4.978403 0.366278 18 H 0.002221 0.000333 -0.047064 -0.006582 0.366278 0.592982 19 O -0.032047 0.002698 0.002475 -0.000051 0.000847 0.000003 20 O 0.227070 -0.042471 0.000847 0.000003 0.002475 -0.000051 21 C -0.057795 0.005700 -0.000127 0.000001 -0.000127 0.000001 22 H 0.002837 0.000246 0.000015 0.000000 0.000015 0.000000 23 H 0.002007 -0.000609 -0.000110 0.000000 -0.000110 0.000000 19 20 21 22 23 1 C -0.001099 -0.045178 0.001069 -0.000425 0.002682 2 C -0.045176 -0.001100 0.001068 -0.000425 0.002682 3 C 0.000882 -0.001629 0.000598 0.000148 -0.001135 4 H -0.000388 0.009459 -0.000484 0.000120 0.000189 5 H -0.000019 0.000157 0.000016 -0.000002 0.000022 6 C -0.001628 0.000882 0.000598 0.000148 -0.001135 7 H 0.009458 -0.000388 -0.000484 0.000120 0.000189 8 H 0.000157 -0.000019 0.000016 -0.000002 0.000022 9 H 0.000841 -0.000074 -0.000360 -0.000002 0.000073 10 H -0.000074 0.000841 -0.000360 -0.000002 0.000073 11 C 0.227071 -0.032046 -0.057795 0.002837 0.002006 12 H -0.042472 0.002698 0.005700 0.000246 -0.000609 13 C -0.032047 0.227070 -0.057795 0.002837 0.002007 14 H 0.002698 -0.042471 0.005700 0.000246 -0.000609 15 C 0.002475 0.000847 -0.000127 0.000015 -0.000110 16 H -0.000051 0.000003 0.000001 0.000000 0.000000 17 C 0.000847 0.002475 -0.000127 0.000015 -0.000110 18 H 0.000003 -0.000051 0.000001 0.000000 0.000000 19 O 8.257533 -0.048511 0.264183 -0.033581 -0.053432 20 O -0.048511 8.257543 0.264178 -0.033580 -0.053433 21 C 0.264183 0.264178 4.642110 0.373253 0.352778 22 H -0.033581 -0.033580 0.373253 0.617583 -0.073372 23 H -0.053432 -0.053433 0.352778 -0.073372 0.701633 Mulliken charges: 1 1 C -0.148817 2 C -0.148817 3 C -0.280870 4 H 0.150688 5 H 0.141600 6 C -0.280871 7 H 0.150686 8 H 0.141601 9 H 0.129787 10 H 0.129787 11 C 0.126687 12 H 0.141226 13 C 0.126686 14 H 0.141225 15 C -0.118189 16 H 0.130723 17 C -0.118187 18 H 0.130722 19 O -0.507671 20 O -0.507674 21 C 0.206266 22 H 0.143823 23 H 0.119588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019030 2 C -0.019030 3 C 0.011419 6 C 0.011416 11 C 0.267913 13 C 0.267911 15 C 0.012533 17 C 0.012536 19 O -0.507671 20 O -0.507674 21 C 0.469678 APT charges: 1 1 C 0.045554 2 C 0.045551 3 C 0.072422 4 H -0.023052 5 H -0.039046 6 C 0.072423 7 H -0.023056 8 H -0.039047 9 H -0.046254 10 H -0.046255 11 C 0.439895 12 H -0.066521 13 C 0.439889 14 H -0.066525 15 C -0.029070 16 H 0.006824 17 C -0.029067 18 H 0.006823 19 O -0.690551 20 O -0.690548 21 C 0.840756 22 H -0.075663 23 H -0.105482 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000701 2 C -0.000704 3 C 0.010323 6 C 0.010320 11 C 0.373374 13 C 0.373365 15 C -0.022246 17 C -0.022244 19 O -0.690551 20 O -0.690548 21 C 0.659610 Electronic spatial extent (au): = 1323.7950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3943 Y= 0.0000 Z= 0.1089 Tot= 1.3985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4600 YY= -66.6813 ZZ= -63.5004 XY= 0.0001 XZ= -2.2527 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4206 YY= -1.8007 ZZ= 1.3801 XY= 0.0001 XZ= -2.2527 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0455 YYY= 0.0004 ZZZ= -2.8507 XYY= 8.7943 XXY= -0.0003 XXZ= 1.6006 XZZ= -5.9703 YZZ= -0.0001 YYZ= -2.2168 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5230 YYYY= -446.1609 ZZZZ= -383.2777 XXXY= 0.0011 XXXZ= -18.3560 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 7.7480 ZZZY= 0.0004 XXYY= -234.1470 XXZZ= -209.5816 YYZZ= -135.8089 XXYZ= 0.0001 YYXZ= -4.0969 ZZXY= -0.0003 N-N= 6.768646478076D+02 E-N=-2.518922041219D+03 KE= 4.960157282938D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151821 29.025954 2 O -19.151816 29.025935 3 O -10.276264 15.888563 4 O -10.237966 15.886704 5 O -10.237783 15.895171 6 O -10.192149 15.895091 7 O -10.192121 15.885742 8 O -10.185306 15.874789 9 O -10.184463 15.888908 10 O -10.182587 15.882786 11 O -10.182405 15.889139 12 O -1.082145 2.272849 13 O -0.991848 2.735950 14 O -0.862657 1.369817 15 O -0.752349 1.585884 16 O -0.749544 1.504875 17 O -0.741177 1.508298 18 O -0.641586 1.710477 19 O -0.618455 1.580926 20 O -0.592220 1.505092 21 O -0.587799 1.481146 22 O -0.527934 1.019480 23 O -0.509585 1.090688 24 O -0.497682 1.537167 25 O -0.485239 1.472983 26 O -0.448378 1.147749 27 O -0.437939 1.530607 28 O -0.433291 1.391062 29 O -0.405282 1.380426 30 O -0.405032 1.341289 31 O -0.394981 1.177325 32 O -0.386047 1.201135 33 O -0.376011 1.489508 34 O -0.351910 1.595831 35 O -0.335982 2.231252 36 O -0.323665 1.653192 37 O -0.307107 1.458558 38 O -0.299936 1.564299 39 O -0.262178 2.082107 40 O -0.261279 1.598807 41 O -0.237731 1.750302 42 V 0.012004 1.420242 43 V 0.081311 0.928721 44 V 0.101539 1.056571 45 V 0.109077 0.991127 46 V 0.130855 1.876020 47 V 0.135913 1.154380 48 V 0.140668 1.547503 49 V 0.144979 1.065084 50 V 0.154709 1.194767 51 V 0.171903 1.351209 52 V 0.173288 1.564586 53 V 0.176108 1.276401 54 V 0.202001 1.725913 55 V 0.205294 1.205783 56 V 0.210652 1.600691 57 V 0.220313 1.669440 58 V 0.223724 1.688679 59 V 0.227614 1.186412 60 V 0.239912 1.565038 61 V 0.246773 1.894647 62 V 0.255209 1.660428 63 V 0.280557 1.671604 64 V 0.317098 2.496325 65 V 0.345295 1.894180 66 V 0.398480 2.187756 67 V 0.422371 2.114876 68 V 0.487709 1.683304 69 V 0.500282 1.875578 70 V 0.516268 1.797452 71 V 0.538540 1.936000 72 V 0.552012 2.649192 73 V 0.555044 2.022754 74 V 0.564233 2.300185 75 V 0.595803 2.315462 76 V 0.595955 2.436536 77 V 0.611248 2.341967 78 V 0.622477 2.206977 79 V 0.635250 2.521130 80 V 0.640696 2.283106 81 V 0.667145 2.359466 82 V 0.675193 2.460316 83 V 0.678698 2.702022 84 V 0.710865 2.371315 85 V 0.711449 2.257840 86 V 0.768237 2.207954 87 V 0.784725 2.153309 88 V 0.807877 2.693021 89 V 0.811009 2.248263 90 V 0.825122 2.396512 91 V 0.831584 2.609787 92 V 0.845321 2.783353 93 V 0.848272 2.793766 94 V 0.852573 2.492050 95 V 0.864605 2.688551 96 V 0.867536 2.607153 97 V 0.880260 2.586510 98 V 0.899059 2.533508 99 V 0.916048 2.689652 100 V 0.920749 2.403023 101 V 0.933855 2.518863 102 V 0.940900 2.863695 103 V 0.948573 2.797558 104 V 0.963675 2.539294 105 V 1.026942 2.599307 106 V 1.031995 2.802025 107 V 1.087911 2.312841 108 V 1.106476 2.872952 109 V 1.112290 3.112597 110 V 1.160151 2.385845 111 V 1.174743 2.557542 112 V 1.198216 2.562840 113 V 1.213545 2.288341 114 V 1.256131 2.482594 115 V 1.304660 2.609073 116 V 1.330236 2.550724 117 V 1.373136 2.938756 118 V 1.392194 2.868005 119 V 1.485131 2.626428 120 V 1.488987 2.678688 121 V 1.532426 2.725604 122 V 1.583382 2.743422 123 V 1.609004 2.758426 124 V 1.626504 2.900121 125 V 1.638737 2.834750 126 V 1.671367 2.897710 127 V 1.699195 2.985531 128 V 1.712302 3.009222 129 V 1.743329 2.988800 130 V 1.766100 3.038292 131 V 1.771500 3.106578 132 V 1.781144 3.047572 133 V 1.835566 3.348562 134 V 1.837202 3.057060 135 V 1.871302 3.325657 136 V 1.905899 3.274343 137 V 1.925567 3.387252 138 V 1.932702 3.290273 139 V 1.997043 3.529408 140 V 2.011180 3.872473 141 V 2.014844 3.693151 142 V 2.021862 3.390634 143 V 2.051424 3.637427 144 V 2.056807 3.502999 145 V 2.072748 3.515848 146 V 2.096630 3.527977 147 V 2.125030 3.542722 148 V 2.129724 3.629847 149 V 2.187431 3.452498 150 V 2.210600 3.741798 151 V 2.216074 3.872906 152 V 2.244121 3.805333 153 V 2.262961 3.675827 154 V 2.310566 3.759728 155 V 2.366490 3.767669 156 V 2.373272 3.814586 157 V 2.391325 3.785641 158 V 2.412217 3.733503 159 V 2.441129 4.009413 160 V 2.463030 3.894732 161 V 2.468397 3.930136 162 V 2.488325 3.944689 163 V 2.544682 3.988284 164 V 2.572793 4.036205 165 V 2.623727 4.312936 166 V 2.669986 4.162947 167 V 2.676381 4.200021 168 V 2.695397 4.183518 169 V 2.706732 4.236158 170 V 2.727011 4.238469 171 V 2.777156 4.474383 172 V 2.821433 4.340143 173 V 2.825627 4.374057 174 V 2.869003 4.648073 175 V 2.898727 4.626166 176 V 2.926848 4.663834 177 V 2.990736 4.591512 178 V 3.155735 5.126372 179 V 4.018567 10.853533 180 V 4.174517 10.154158 181 V 4.214108 10.609897 182 V 4.268114 10.215695 183 V 4.274153 10.388093 184 V 4.414636 10.638397 185 V 4.428058 10.559174 186 V 4.560168 10.555217 187 V 4.564630 10.636783 188 V 4.712800 11.132560 189 V 5.031564 12.108120 Total kinetic energy from orbitals= 4.960157282938D+02 Exact polarizability: 96.214 0.000 87.405 -6.487 0.000 78.989 Approx polarizability: 131.472 0.000 142.585 -10.740 0.001 114.207 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 --- -8.6806 -0.0007 -0.0005 0.0002 2.1240 5.9713 Low frequencies --- 109.4432 159.8331 236.5896 Diagonal vibrational polarizability: 12.0926613 3.4737928 9.7805075 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 -- 109.4414 159.8302 236.5888 Red. masses -- 5.2702 2.3083 4.1918 Frc consts -- 0.0372 0.0347 0.1382 IR Inten -- 0.0525 7.8436 4.4536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 4 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 5 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 6 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 7 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 8 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 9 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 10 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 11 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 12 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 13 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 14 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 15 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 16 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 17 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 18 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 19 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 20 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 23 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 4 5 6 A A A Frequencies -- 250.4485 350.0233 366.9197 Red. masses -- 1.8138 2.4570 4.5023 Frc consts -- 0.0670 0.1774 0.3571 IR Inten -- 0.0728 1.3559 0.0502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 -0.09 0.03 -0.04 2 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 0.09 0.03 0.04 3 6 0.17 0.01 0.02 0.12 0.00 -0.06 0.02 0.05 -0.02 4 1 0.36 -0.17 0.25 0.18 0.01 0.08 0.10 0.02 0.09 5 1 0.39 0.21 -0.18 0.20 0.00 -0.19 0.11 0.07 -0.15 6 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 -0.02 0.05 0.02 7 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 -0.10 0.02 -0.09 8 1 -0.39 0.21 0.18 0.20 0.00 -0.19 -0.11 0.07 0.15 9 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 0.32 0.03 0.02 10 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 -0.32 0.03 -0.02 11 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 -0.05 0.18 0.05 12 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 -0.03 0.28 0.09 13 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 0.05 0.18 -0.05 14 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 0.03 0.28 -0.09 15 6 0.01 -0.03 0.03 0.09 0.00 0.13 0.03 -0.17 0.01 16 1 0.03 -0.03 0.04 0.26 0.00 0.48 0.08 -0.24 0.02 17 6 -0.01 -0.03 -0.03 0.09 0.00 0.13 -0.03 -0.17 -0.01 18 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 -0.08 -0.24 -0.02 19 8 0.04 0.02 0.05 -0.07 0.00 0.00 -0.21 -0.03 -0.08 20 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 0.21 -0.03 0.08 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 -0.12 0.00 22 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 -0.31 0.00 23 1 0.00 -0.03 0.00 -0.06 0.00 0.01 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 397.3300 489.1827 584.4686 Red. masses -- 4.5444 4.1546 4.1209 Frc consts -- 0.4227 0.5858 0.8294 IR Inten -- 0.4115 1.9235 0.3596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.10 0.17 0.02 0.00 0.19 -0.09 -0.02 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 -0.19 -0.09 0.02 3 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 0.03 0.09 -0.03 4 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 -0.10 0.10 -0.28 5 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 -0.14 0.10 0.23 6 6 0.03 0.16 0.09 -0.04 0.00 -0.01 -0.03 0.09 0.03 7 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 0.10 0.10 0.28 8 1 0.02 0.09 0.15 -0.23 0.03 0.24 0.14 0.10 -0.23 9 1 0.02 0.04 -0.05 0.22 -0.03 0.00 -0.09 -0.10 -0.12 10 1 -0.02 0.04 0.05 0.22 0.03 0.00 0.09 -0.10 0.12 11 6 0.09 -0.09 0.04 -0.02 0.00 0.11 -0.09 -0.03 0.00 12 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 -0.10 -0.04 0.00 13 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 0.09 -0.03 0.00 14 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 0.10 -0.04 0.00 15 6 0.14 0.02 0.21 0.20 0.00 -0.08 -0.09 -0.13 0.18 16 1 0.26 -0.01 0.41 0.13 0.04 -0.16 -0.13 0.04 0.35 17 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 0.09 -0.13 -0.18 18 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 0.13 0.04 -0.35 19 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 -0.06 0.10 0.05 20 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 0.06 0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 0.06 0.00 22 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 -0.04 0.00 23 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 621.1267 638.8193 717.2531 Red. masses -- 3.7254 5.9254 1.5319 Frc consts -- 0.8468 1.4247 0.4643 IR Inten -- 0.3749 4.0412 37.2612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 2 6 0.02 0.03 -0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 3 6 -0.01 -0.11 0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 4 1 -0.07 -0.04 0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 5 1 -0.07 -0.09 0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 6 6 0.01 -0.11 -0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 7 1 0.07 -0.04 -0.08 0.04 0.09 0.21 0.05 0.01 0.04 8 1 0.07 -0.09 -0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 9 1 0.02 0.03 0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 10 1 -0.02 0.03 -0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 11 6 -0.05 0.05 -0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 12 1 -0.20 -0.07 -0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 13 6 0.05 0.05 0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 14 1 0.20 -0.07 0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 15 6 0.16 0.06 0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 16 1 0.31 -0.02 0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.59 17 6 -0.16 0.06 -0.14 0.14 0.01 -0.07 0.04 0.00 0.12 18 1 -0.31 -0.02 -0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.59 19 8 -0.04 0.02 0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 20 8 0.04 0.02 -0.02 0.02 0.00 0.03 -0.01 0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 22 1 0.00 -0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 23 1 0.00 -0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 13 14 15 A A A Frequencies -- 743.8116 793.5164 797.2424 Red. masses -- 9.8889 5.1421 3.9090 Frc consts -- 3.2235 1.9077 1.4638 IR Inten -- 0.2184 5.0975 0.0234 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.01 0.08 0.11 0.01 -0.08 0.20 0.02 2 6 0.04 0.04 0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 3 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 4 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 5 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 6 6 0.00 0.01 0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 7 1 -0.01 0.02 0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 8 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 9 1 0.16 0.04 0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 10 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 11 6 -0.12 0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 12 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 13 6 -0.12 -0.17 0.00 -0.02 0.20 0.15 0.03 0.11 0.18 14 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 0.17 0.25 0.13 15 6 0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 16 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 17 6 0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 18 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 -0.17 -0.15 -0.10 19 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 20 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 21 6 0.18 0.00 -0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 -0.05 16 17 18 A A A Frequencies -- 832.8429 835.1578 870.2985 Red. masses -- 1.5255 2.6296 2.1858 Frc consts -- 0.6234 1.0806 0.9755 IR Inten -- 7.4179 4.5414 7.1624 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 2 6 0.02 -0.05 0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 3 6 0.10 0.05 -0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 4 1 -0.19 0.34 -0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 5 1 -0.23 -0.28 0.22 0.01 0.16 0.23 0.10 0.31 -0.15 6 6 0.10 -0.05 -0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 7 1 -0.19 -0.34 -0.34 0.01 0.16 -0.32 0.11 0.03 0.05 8 1 -0.23 0.28 0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 9 1 0.00 -0.05 0.07 0.03 -0.11 0.14 0.19 -0.02 0.38 10 1 0.00 0.05 0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 11 6 -0.02 0.00 -0.03 0.06 0.06 0.09 0.02 0.10 -0.06 12 1 0.01 0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 13 6 -0.02 0.00 -0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 14 1 0.01 -0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 15 6 -0.06 -0.01 0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 16 1 -0.07 -0.01 0.02 -0.14 0.20 0.13 0.07 0.01 0.19 17 6 -0.06 0.01 0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 18 1 -0.07 0.01 0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 19 8 0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 20 8 0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 0.01 0.00 0.10 0.00 -0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 19 20 21 A A A Frequencies -- 952.3679 962.7814 964.3059 Red. masses -- 2.2714 2.4476 1.3985 Frc consts -- 1.2138 1.3367 0.7662 IR Inten -- 15.3695 0.2353 0.0066 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 0.13 0.11 -0.05 -0.03 0.01 0.01 2 6 -0.08 0.04 -0.02 0.13 -0.11 -0.05 0.03 0.01 -0.01 3 6 0.05 -0.01 0.02 -0.01 -0.08 0.01 -0.04 -0.01 -0.02 4 1 -0.03 -0.06 -0.18 0.06 -0.37 -0.10 0.03 -0.01 0.12 5 1 -0.04 0.00 0.17 0.08 0.07 -0.04 0.05 -0.02 -0.15 6 6 -0.05 -0.01 -0.02 -0.01 0.08 0.01 0.04 -0.01 0.02 7 1 0.03 -0.06 0.18 0.06 0.37 -0.10 -0.03 -0.01 -0.12 8 1 0.04 0.00 -0.17 0.08 -0.07 -0.04 -0.05 -0.02 0.15 9 1 -0.24 0.05 -0.02 0.41 -0.12 -0.24 0.10 0.00 -0.04 10 1 0.24 0.05 0.02 0.41 0.12 -0.24 -0.10 0.00 0.04 11 6 -0.01 0.00 0.12 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 12 1 -0.07 0.18 0.19 0.02 0.02 0.01 -0.04 -0.05 -0.03 13 6 0.01 0.00 -0.12 0.02 0.01 -0.01 0.02 -0.01 0.01 14 1 0.07 0.18 -0.19 0.02 -0.02 0.01 0.04 -0.05 0.03 15 6 0.07 -0.02 -0.08 -0.14 -0.04 0.07 -0.09 0.00 -0.07 16 1 0.35 -0.22 0.19 -0.14 -0.05 0.10 0.20 0.08 0.62 17 6 -0.07 -0.02 0.08 -0.14 0.04 0.07 0.09 0.00 0.07 18 1 -0.35 -0.22 -0.19 -0.14 0.05 0.10 -0.20 0.08 -0.62 19 8 -0.01 -0.07 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 20 8 0.01 -0.07 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 21 6 0.00 0.15 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 0.27 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 23 1 0.00 0.08 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 987.4447 999.5303 1025.1144 Red. masses -- 2.7189 4.8971 4.5497 Frc consts -- 1.5620 2.8826 2.8169 IR Inten -- 37.0852 16.3669 10.7998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.04 -0.03 -0.01 0.01 0.04 0.25 0.01 2 6 0.05 0.08 -0.04 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 4 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 5 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 6 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 7 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 8 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 9 1 0.20 0.08 -0.12 -0.29 0.02 -0.03 -0.11 0.25 -0.13 10 1 -0.20 0.08 0.12 -0.29 -0.02 -0.03 0.11 0.25 0.13 11 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 12 1 -0.27 -0.01 0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 13 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 14 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 15 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 16 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 17 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 18 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 19 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 20 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 21 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 23 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.7791 1052.1041 1066.6337 Red. masses -- 2.4734 2.1496 3.1814 Frc consts -- 1.5454 1.4020 2.1325 IR Inten -- 8.1249 1.1025 11.5237 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 -0.07 -0.01 -0.05 0.17 -0.10 0.00 -0.02 2 6 0.08 0.05 -0.07 0.01 -0.05 -0.17 0.10 0.00 0.02 3 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 4 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 5 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 6 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 7 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 8 1 0.01 -0.36 0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 9 1 0.05 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 10 1 0.05 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 11 6 -0.05 -0.10 -0.01 0.06 0.05 0.07 0.16 -0.04 -0.07 12 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 13 6 -0.05 0.10 -0.01 -0.06 0.05 -0.07 -0.16 -0.04 0.07 14 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 15 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 16 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.11 17 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 18 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.11 19 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.04 0.07 20 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.04 -0.07 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.11 0.00 28 29 30 A A A Frequencies -- 1092.3933 1117.4968 1137.9970 Red. masses -- 2.8548 2.7887 2.1846 Frc consts -- 2.0071 2.0518 1.6669 IR Inten -- 24.1662 12.4694 130.8119 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 4 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 5 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 6 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 7 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 8 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 9 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 10 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 11 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 12 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 13 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 14 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 15 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 16 1 0.18 -0.17 0.06 0.03 -0.08 -0.01 0.13 -0.27 -0.07 17 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 18 1 0.18 0.17 0.06 -0.03 -0.08 0.01 0.13 0.27 -0.07 19 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 20 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 23 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.41 0.00 -0.22 31 32 33 A A A Frequencies -- 1155.0526 1169.3818 1191.0732 Red. masses -- 1.2916 1.0811 2.0057 Frc consts -- 1.0153 0.8710 1.6765 IR Inten -- 25.9353 8.1812 111.4661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 2 6 0.01 0.02 0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 3 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 4 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.03 5 1 0.00 -0.06 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 6 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.03 8 1 0.00 0.06 -0.04 -0.01 -0.34 0.25 -0.01 -0.05 0.04 9 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 10 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 11 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 12 1 -0.04 -0.23 -0.11 0.06 0.23 0.10 0.07 0.18 0.08 13 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 14 1 -0.04 0.23 -0.11 0.06 -0.23 0.10 0.07 -0.18 0.08 15 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 16 1 -0.22 0.43 0.14 -0.16 0.30 0.09 0.05 -0.10 -0.04 17 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 18 1 -0.22 -0.43 0.14 -0.16 -0.30 0.09 0.05 0.10 -0.04 19 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 20 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 23 1 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 34 35 36 A A A Frequencies -- 1208.3381 1219.0796 1268.7167 Red. masses -- 1.2842 1.0612 1.1826 Frc consts -- 1.1048 0.9292 1.1216 IR Inten -- 3.2866 0.0094 0.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 2 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 4 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 5 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 6 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 7 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 8 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 9 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 10 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 11 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 12 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 13 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 14 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 15 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -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 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 18 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 19 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 23 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1289.1712 1303.3640 1326.1416 Red. masses -- 1.4869 1.6383 1.2618 Frc consts -- 1.4559 1.6397 1.3075 IR Inten -- 3.0152 0.5995 0.2767 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 0.08 -0.01 -0.01 2 6 0.11 0.02 -0.02 0.02 0.00 0.11 -0.08 -0.01 0.01 3 6 -0.04 0.02 0.01 -0.01 0.02 0.09 0.01 -0.01 0.01 4 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 -0.01 0.22 0.15 5 1 0.03 -0.30 -0.31 0.03 -0.09 -0.05 0.00 -0.21 -0.11 6 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 -0.01 -0.01 -0.01 7 1 0.00 -0.10 0.15 0.02 -0.27 0.17 0.01 0.22 -0.15 8 1 0.03 0.30 -0.31 -0.03 -0.09 0.05 0.00 -0.21 0.11 9 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 0.33 -0.02 -0.14 10 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 -0.33 -0.02 0.14 11 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 -0.01 0.03 0.02 12 1 -0.19 0.29 0.16 0.11 0.23 0.04 0.33 -0.26 -0.10 13 6 -0.02 0.06 0.02 0.05 -0.02 0.06 0.01 0.03 -0.02 14 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 -0.33 -0.26 0.10 15 6 -0.03 0.03 0.00 0.01 0.02 -0.01 0.02 0.03 0.00 16 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 0.11 -0.13 -0.05 17 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 -0.02 0.03 0.00 18 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 -0.11 -0.13 0.05 19 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 20 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 40 41 42 A A A Frequencies -- 1338.1553 1348.2201 1372.8242 Red. masses -- 1.3025 1.3189 1.6613 Frc consts -- 1.3742 1.4125 1.8447 IR Inten -- 0.7054 0.0024 0.3754 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 2 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 3 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 4 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.19 5 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 6 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 7 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.19 8 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 9 1 0.34 0.00 0.04 0.13 0.00 0.35 0.47 0.04 0.00 10 1 -0.34 0.00 -0.04 -0.13 0.00 -0.35 0.47 -0.04 0.00 11 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 12 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.20 13 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 14 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.20 15 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 16 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 17 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 18 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 19 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 20 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 23 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6465 1394.5240 1397.2721 Red. masses -- 1.2486 1.4834 1.3183 Frc consts -- 1.4003 1.6997 1.5165 IR Inten -- 8.2997 0.2790 1.3693 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 2 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 3 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 4 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 5 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 6 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 7 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 8 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 9 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 10 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 11 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 12 1 0.57 -0.06 -0.04 0.52 0.13 0.05 0.42 0.14 0.08 13 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 14 1 0.57 0.06 -0.04 -0.52 0.13 -0.05 0.42 -0.14 0.08 15 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 16 1 0.00 0.02 0.00 0.10 -0.25 -0.05 -0.02 0.02 0.00 17 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 18 1 0.00 -0.02 0.00 -0.10 -0.25 0.05 -0.02 -0.02 0.00 19 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 20 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 22 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.6440 1457.6744 1523.2077 Red. masses -- 1.5009 1.2768 1.0745 Frc consts -- 1.7597 1.5985 1.4688 IR Inten -- 0.5833 9.2130 1.1257 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 2 6 -0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 4 1 -0.01 0.16 0.11 0.00 0.01 0.00 0.29 -0.27 0.32 5 1 -0.01 0.16 0.11 0.00 0.01 0.01 -0.32 -0.24 0.28 6 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 7 1 0.01 0.16 -0.11 0.00 0.01 0.00 -0.29 -0.27 -0.32 8 1 0.01 0.16 -0.11 0.00 0.01 -0.01 0.32 -0.24 -0.28 9 1 0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 10 1 -0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 11 6 -0.05 -0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 12 1 0.34 0.20 0.07 0.18 -0.08 -0.03 0.01 0.00 0.00 13 6 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 14 1 -0.34 0.20 -0.07 -0.18 -0.08 0.03 -0.01 0.00 0.00 15 6 0.08 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.20 0.43 0.11 0.01 -0.02 0.00 -0.01 0.01 0.00 17 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.20 0.43 -0.11 -0.01 -0.02 0.00 0.01 0.01 0.00 19 8 0.00 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1540.9721 1590.1198 1688.4829 Red. masses -- 1.0979 1.0941 5.7180 Frc consts -- 1.5361 1.6299 9.6049 IR Inten -- 6.4708 4.8845 1.0682 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 0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 4 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 5 1 0.32 0.24 -0.27 -0.05 -0.04 0.05 -0.04 0.00 0.05 6 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 7 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 0.04 0.01 0.06 8 1 0.32 -0.24 -0.27 -0.05 0.04 0.05 -0.04 0.00 0.05 9 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 10 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 -0.13 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 12 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 13 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 14 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 -0.02 0.00 0.11 -0.13 0.00 0.67 0.00 0.00 0.00 23 1 -0.11 0.00 0.02 -0.70 0.00 0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2984.4691 3066.1475 3070.1544 Red. masses -- 1.0698 1.0607 1.0960 Frc consts -- 5.6140 5.8751 6.0868 IR Inten -- 101.5948 16.4304 89.1334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 4 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.03 0.01 -0.02 6 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.03 -0.01 -0.02 9 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.05 0.11 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.05 0.11 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 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 0.19 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 23 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 55 56 57 A A A Frequencies -- 3073.8324 3075.8431 3087.3683 Red. masses -- 1.0873 1.0625 1.0869 Frc consts -- 6.0529 5.9224 6.1041 IR Inten -- 1.7331 34.2354 74.3570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 2 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.01 -0.01 4 1 0.05 0.02 -0.03 0.40 0.16 -0.19 -0.07 -0.03 0.04 5 1 -0.05 0.02 -0.04 -0.38 0.16 -0.24 0.09 -0.04 0.06 6 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 -0.01 -0.01 7 1 -0.05 0.02 0.03 0.40 -0.16 -0.19 -0.07 0.03 0.04 8 1 0.05 0.02 0.04 -0.38 -0.16 -0.24 0.09 0.04 0.06 9 1 0.00 0.13 0.00 0.00 0.21 0.00 0.00 0.30 -0.01 10 1 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 -0.30 -0.01 11 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 12 1 -0.01 -0.26 0.64 0.00 -0.01 0.04 -0.01 -0.23 0.57 13 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 14 1 0.01 -0.26 -0.64 0.00 0.01 0.04 -0.01 0.23 0.57 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 0.00 0.00 0.00 -0.01 -0.01 0.00 17 6 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 0.00 0.00 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.06 0.00 0.01 0.15 0.00 0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.7392 3099.3076 3100.3366 Red. masses -- 1.0860 1.1066 1.0878 Frc consts -- 6.1320 6.2630 6.1603 IR Inten -- 81.4013 0.1290 6.1710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 4 1 0.07 0.03 -0.04 0.43 0.18 -0.22 -0.11 -0.04 0.05 5 1 -0.05 0.02 -0.03 0.37 -0.17 0.25 0.09 -0.04 0.06 6 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 7 1 -0.07 0.03 0.04 -0.43 0.18 0.22 -0.11 0.04 0.05 8 1 0.05 0.02 0.03 -0.37 -0.17 -0.25 0.09 0.04 0.06 9 1 0.02 0.68 -0.01 0.00 -0.02 0.00 0.02 0.60 -0.01 10 1 -0.02 0.68 0.01 0.00 -0.02 0.00 0.02 -0.60 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 12 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.30 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 14 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 -0.12 -0.30 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3118.7170 3182.6539 3204.9400 Red. masses -- 1.1058 1.0857 1.1017 Frc consts -- 6.3369 6.4792 6.6671 IR Inten -- 41.3389 8.4009 31.6272 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 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.42 0.18 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 16 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 17 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 18 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 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 -- 897.318521528.093221667.55441 X 0.99994 0.00000 -0.01114 Y 0.00000 1.00000 0.00000 Z 0.01114 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) 0.09653 0.05668 0.05194 Rotational constants (GHZ): 2.01126 1.18104 1.08227 Zero-point vibrational energy 525841.4 (Joules/Mol) 125.67912 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.46 229.96 340.40 360.34 503.60 (Kelvin) 527.91 571.67 703.82 840.92 893.66 919.12 1031.97 1070.18 1141.69 1147.05 1198.27 1201.60 1252.16 1370.24 1385.23 1387.42 1420.71 1438.10 1474.91 1481.62 1513.74 1534.65 1571.71 1607.83 1637.32 1661.86 1682.48 1713.69 1738.53 1753.98 1825.40 1854.83 1875.25 1908.02 1925.30 1939.79 1975.19 1985.00 2006.41 2010.36 2029.60 2097.27 2191.55 2217.11 2287.82 2429.35 4293.98 4411.50 4417.26 4422.55 4425.45 4442.03 4454.07 4459.21 4460.69 4487.13 4579.12 4611.19 Zero-point correction= 0.200282 (Hartree/Particle) Thermal correction to Energy= 0.208326 Thermal correction to Enthalpy= 0.209271 Thermal correction to Gibbs Free Energy= 0.167563 Sum of electronic and zero-point Energies= -500.384598 Sum of electronic and thermal Energies= -500.376554 Sum of electronic and thermal Enthalpies= -500.375610 Sum of electronic and thermal Free Energies= -500.417317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.727 33.757 87.781 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.949 27.796 17.598 Vibration 1 0.606 1.942 3.279 Vibration 2 0.622 1.892 2.552 Vibration 3 0.655 1.785 1.828 Vibration 4 0.663 1.762 1.727 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 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 0.844255D-77 -77.073527 -177.468353 Total V=0 0.112149D+16 15.049796 34.653436 Vib (Bot) 0.211573D-90 -90.674541 -208.785845 Vib (Bot) 1 0.187165D+01 0.272225 0.626820 Vib (Bot) 2 0.126494D+01 0.102071 0.235027 Vib (Bot) 3 0.830064D+00 -0.080889 -0.186253 Vib (Bot) 4 0.779123D+00 -0.108394 -0.249586 Vib (Bot) 5 0.527099D+00 -0.278108 -0.640368 Vib (Bot) 6 0.497223D+00 -0.303449 -0.698717 Vib (Bot) 7 0.449460D+00 -0.347309 -0.799708 Vib (Bot) 8 0.339187D+00 -0.469561 -1.081205 Vib (Bot) 9 0.259551D+00 -0.585777 -1.348800 Vib (V=0) 0.281049D+02 1.448782 3.335944 Vib (V=0) 1 0.243729D+01 0.386906 0.890885 Vib (V=0) 2 0.186018D+01 0.269554 0.620672 Vib (V=0) 3 0.146902D+01 0.167029 0.384598 Vib (V=0) 4 0.142576D+01 0.154047 0.354706 Vib (V=0) 5 0.122652D+01 0.088675 0.204182 Vib (V=0) 6 0.120515D+01 0.081040 0.186600 Vib (V=0) 7 0.117232D+01 0.069046 0.158985 Vib (V=0) 8 0.110419D+01 0.043044 0.099114 Vib (V=0) 9 0.106335D+01 0.026678 0.061427 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541296D+06 5.733435 13.201721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003493 -0.000002736 0.000006538 2 6 -0.000003453 0.000003118 0.000005737 3 6 0.000012038 -0.000007681 0.000008923 4 1 0.000035510 0.000004288 -0.000013010 5 1 -0.000023859 0.000005716 -0.000010572 6 6 0.000011665 0.000007655 0.000009842 7 1 0.000035524 -0.000004387 -0.000013343 8 1 -0.000023791 -0.000005852 -0.000010711 9 1 0.000003465 -0.000022215 -0.000000362 10 1 0.000003391 0.000022180 -0.000000486 11 6 -0.000002986 0.000012680 0.000013228 12 1 -0.000001051 -0.000005556 0.000008785 13 6 -0.000002720 -0.000013130 0.000014156 14 1 -0.000000732 0.000005110 0.000009170 15 6 0.000031194 -0.000006307 -0.000004757 16 1 -0.000028117 -0.000015702 0.000011799 17 6 0.000031397 0.000006548 -0.000005079 18 1 -0.000028170 0.000015682 0.000011803 19 8 -0.000015300 0.000035776 -0.000023773 20 8 -0.000016905 -0.000033426 -0.000025127 21 6 -0.000008109 -0.000002010 -0.000005124 22 1 -0.000004667 -0.000000218 0.000013503 23 1 -0.000000831 0.000000467 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035776 RMS 0.000015153 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036298 RMS 0.000010510 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 --- 0.00336 0.00350 0.00384 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03851 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04586 0.04916 0.05683 0.06116 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08249 0.08577 Eigenvalues --- 0.08623 0.08874 0.09557 0.09872 0.10195 Eigenvalues --- 0.10740 0.11119 0.11248 0.11536 0.12614 Eigenvalues --- 0.17423 0.18015 0.19612 0.19853 0.22185 Eigenvalues --- 0.23008 0.23856 0.24779 0.25537 0.26832 Eigenvalues --- 0.27090 0.29646 0.30016 0.31810 0.32108 Eigenvalues --- 0.33351 0.33488 0.33685 0.33887 0.33933 Eigenvalues --- 0.34036 0.34174 0.34434 0.35101 0.35933 Eigenvalues --- 0.36029 0.39411 0.53335 Angle between quadratic step and forces= 74.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024577 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93695 -0.00002 0.00000 -0.00008 -0.00008 2.93687 R2 2.06753 -0.00002 0.00000 -0.00006 -0.00006 2.06746 R3 2.93143 0.00002 0.00000 0.00003 0.00003 2.93146 R4 2.86197 0.00000 0.00000 0.00002 0.00002 2.86200 R5 2.93694 -0.00002 0.00000 -0.00007 -0.00007 2.93687 R6 2.06753 -0.00002 0.00000 -0.00006 -0.00006 2.06746 R7 2.93143 0.00002 0.00000 0.00003 0.00003 2.93146 R8 2.86198 0.00000 0.00000 0.00002 0.00002 2.86200 R9 2.06901 -0.00004 0.00000 -0.00009 -0.00009 2.06892 R10 2.06845 -0.00003 0.00000 -0.00007 -0.00007 2.06838 R11 2.93757 -0.00001 0.00000 -0.00005 -0.00005 2.93752 R12 2.06901 -0.00004 0.00000 -0.00009 -0.00009 2.06892 R13 2.06845 -0.00003 0.00000 -0.00007 -0.00007 2.06838 R14 2.06799 -0.00001 0.00000 -0.00004 -0.00004 2.06795 R15 2.93815 0.00002 0.00000 0.00007 0.00007 2.93822 R16 2.69849 0.00002 0.00000 0.00004 0.00004 2.69854 R17 2.06799 -0.00001 0.00000 -0.00004 -0.00004 2.06795 R18 2.69849 0.00002 0.00000 0.00004 0.00004 2.69854 R19 2.05402 -0.00003 0.00000 -0.00009 -0.00009 2.05393 R20 2.53143 -0.00003 0.00000 -0.00004 -0.00004 2.53139 R21 2.05402 -0.00003 0.00000 -0.00009 -0.00009 2.05393 R22 2.66928 0.00002 0.00000 0.00008 0.00008 2.66936 R23 2.66929 0.00002 0.00000 0.00007 0.00007 2.66936 R24 2.07265 0.00000 0.00000 -0.00003 -0.00003 2.07263 R25 2.08346 0.00000 0.00000 -0.00001 -0.00001 2.08345 A1 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A2 1.89976 0.00002 0.00000 0.00019 0.00019 1.89995 A3 1.88616 -0.00001 0.00000 -0.00009 -0.00009 1.88607 A4 1.91861 -0.00001 0.00000 0.00001 0.00001 1.91862 A5 1.96777 0.00000 0.00000 -0.00007 -0.00007 1.96770 A6 1.85614 0.00001 0.00000 -0.00003 -0.00003 1.85611 A7 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A8 1.89977 0.00002 0.00000 0.00018 0.00018 1.89995 A9 1.88616 -0.00001 0.00000 -0.00009 -0.00009 1.88607 A10 1.91861 -0.00001 0.00000 0.00001 0.00001 1.91862 A11 1.96777 0.00000 0.00000 -0.00006 -0.00006 1.96770 A12 1.85613 0.00001 0.00000 -0.00002 -0.00002 1.85611 A13 1.90250 0.00000 0.00000 0.00001 0.00001 1.90250 A14 1.90207 0.00000 0.00000 0.00000 0.00000 1.90208 A15 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A16 1.86656 0.00000 0.00000 -0.00010 -0.00010 1.86646 A17 1.94450 0.00001 0.00000 0.00006 0.00006 1.94456 A18 1.93627 0.00000 0.00000 0.00002 0.00002 1.93630 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.90250 0.00000 0.00000 0.00000 0.00000 1.90250 A21 1.90207 0.00000 0.00000 0.00000 0.00000 1.90208 A22 1.94450 0.00001 0.00000 0.00006 0.00006 1.94456 A23 1.93627 0.00000 0.00000 0.00002 0.00002 1.93630 A24 1.86655 0.00000 0.00000 -0.00009 -0.00009 1.86646 A25 1.91039 0.00000 0.00000 -0.00009 -0.00009 1.91030 A26 1.91146 -0.00001 0.00000 -0.00004 -0.00004 1.91142 A27 1.98796 0.00002 0.00000 0.00029 0.00029 1.98825 A28 1.95308 0.00000 0.00000 -0.00005 -0.00005 1.95302 A29 1.86943 -0.00001 0.00000 -0.00011 -0.00011 1.86932 A30 1.83114 0.00000 0.00000 -0.00001 -0.00001 1.83113 A31 1.91146 -0.00001 0.00000 -0.00004 -0.00004 1.91142 A32 1.91040 0.00000 0.00000 -0.00010 -0.00010 1.91030 A33 1.98794 0.00002 0.00000 0.00032 0.00032 1.98825 A34 1.95307 0.00000 0.00000 -0.00005 -0.00005 1.95302 A35 1.83114 0.00000 0.00000 -0.00001 -0.00001 1.83113 A36 1.86944 -0.00001 0.00000 -0.00012 -0.00012 1.86932 A37 2.12405 -0.00001 0.00000 -0.00004 -0.00004 2.12401 A38 1.99684 0.00000 0.00000 -0.00002 -0.00002 1.99683 A39 2.16219 0.00000 0.00000 0.00006 0.00006 2.16225 A40 1.99684 0.00000 0.00000 -0.00002 -0.00002 1.99683 A41 2.12405 -0.00001 0.00000 -0.00004 -0.00004 2.12401 A42 2.16219 0.00000 0.00000 0.00006 0.00006 2.16225 A43 1.90421 -0.00001 0.00000 -0.00020 -0.00020 1.90401 A44 1.90421 -0.00001 0.00000 -0.00020 -0.00020 1.90401 A45 1.89032 0.00001 0.00000 -0.00004 -0.00004 1.89027 A46 1.90339 0.00000 0.00000 0.00002 0.00002 1.90341 A47 1.92836 0.00000 0.00000 0.00002 0.00002 1.92838 A48 1.90340 0.00000 0.00000 0.00002 0.00002 1.90341 A49 1.92834 0.00000 0.00000 0.00003 0.00003 1.92838 A50 1.90962 -0.00001 0.00000 -0.00004 -0.00004 1.90958 D1 -1.03258 0.00000 0.00000 0.00002 0.00002 -1.03256 D2 0.99879 -0.00001 0.00000 -0.00009 -0.00009 0.99870 D3 3.11950 0.00000 0.00000 -0.00006 -0.00006 3.11944 D4 1.07847 0.00000 0.00000 0.00015 0.00015 1.07862 D5 3.10984 0.00000 0.00000 0.00004 0.00004 3.10988 D6 -1.05264 0.00000 0.00000 0.00007 0.00007 -1.05257 D7 3.08738 0.00001 0.00000 0.00016 0.00016 3.08754 D8 -1.16443 0.00000 0.00000 0.00005 0.00005 -1.16438 D9 0.95628 0.00001 0.00000 0.00008 0.00008 0.95636 D10 1.05300 0.00000 0.00000 -0.00010 -0.00010 1.05290 D11 -3.08302 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D12 -0.99108 -0.00001 0.00000 -0.00027 -0.00027 -0.99134 D13 -3.11050 0.00000 0.00000 0.00002 0.00002 -3.11048 D14 -0.96333 0.00000 0.00000 -0.00013 -0.00013 -0.96346 D15 1.12861 -0.00001 0.00000 -0.00014 -0.00014 1.12847 D16 -0.97527 0.00000 0.00000 -0.00007 -0.00007 -0.97534 D17 1.17190 0.00000 0.00000 -0.00022 -0.00022 1.17167 D18 -3.01935 -0.00001 0.00000 -0.00024 -0.00024 -3.01958 D19 -1.00818 -0.00001 0.00000 -0.00009 -0.00009 -1.00827 D20 2.11843 -0.00001 0.00000 -0.00004 -0.00004 2.11840 D21 3.13302 0.00000 0.00000 0.00003 0.00003 3.13305 D22 -0.02355 0.00000 0.00000 0.00007 0.00007 -0.02348 D23 1.02920 0.00001 0.00000 0.00007 0.00007 1.02928 D24 -2.12737 0.00001 0.00000 0.00012 0.00012 -2.12724 D25 -3.11950 0.00000 0.00000 0.00006 0.00006 -3.11944 D26 1.03257 0.00000 0.00000 -0.00001 -0.00001 1.03256 D27 -0.99879 0.00001 0.00000 0.00009 0.00009 -0.99870 D28 1.05263 0.00000 0.00000 -0.00006 -0.00006 1.05257 D29 -1.07848 0.00000 0.00000 -0.00014 -0.00014 -1.07862 D30 -3.10984 0.00000 0.00000 -0.00003 -0.00003 -3.10988 D31 -0.95627 -0.00001 0.00000 -0.00008 -0.00008 -0.95636 D32 -3.08738 -0.00001 0.00000 -0.00016 -0.00016 -3.08754 D33 1.16443 0.00000 0.00000 -0.00005 -0.00005 1.16438 D34 3.08305 0.00001 0.00000 0.00022 0.00022 3.08327 D35 -1.05297 0.00000 0.00000 0.00007 0.00007 -1.05290 D36 0.99112 0.00001 0.00000 0.00022 0.00022 0.99134 D37 0.96336 0.00000 0.00000 0.00010 0.00010 0.96346 D38 3.11052 0.00000 0.00000 -0.00004 -0.00004 3.11048 D39 -1.12858 0.00001 0.00000 0.00011 0.00011 -1.12847 D40 -1.17186 0.00000 0.00000 0.00019 0.00019 -1.17167 D41 0.97530 0.00000 0.00000 0.00004 0.00004 0.97534 D42 3.01939 0.00001 0.00000 0.00019 0.00019 3.01958 D43 -2.11843 0.00001 0.00000 0.00004 0.00004 -2.11840 D44 1.00819 0.00001 0.00000 0.00008 0.00008 1.00827 D45 0.02355 0.00000 0.00000 -0.00008 -0.00008 0.02348 D46 -3.13301 0.00000 0.00000 -0.00003 -0.00003 -3.13305 D47 2.12736 -0.00001 0.00000 -0.00012 -0.00012 2.12724 D48 -1.02921 -0.00001 0.00000 -0.00007 -0.00007 -1.02928 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 2.10575 0.00000 0.00000 0.00004 0.00004 2.10580 D51 -2.09997 0.00000 0.00000 -0.00002 -0.00002 -2.09998 D52 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.07747 0.00000 0.00000 -0.00007 -0.00007 2.07740 D55 2.09996 0.00000 0.00000 0.00002 0.00002 2.09998 D56 -2.07747 0.00000 0.00000 0.00006 0.00006 -2.07740 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D59 -2.12170 0.00001 0.00000 0.00021 0.00021 -2.12149 D60 2.14034 0.00002 0.00000 0.00037 0.00037 2.14072 D61 2.12164 -0.00001 0.00000 -0.00015 -0.00015 2.12149 D62 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D63 -2.02118 0.00001 0.00000 0.00020 0.00020 -2.02097 D64 -2.14041 -0.00002 0.00000 -0.00031 -0.00031 -2.14072 D65 2.02109 -0.00001 0.00000 -0.00012 -0.00012 2.02097 D66 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D67 -1.88973 0.00000 0.00000 0.00055 0.00055 -1.88918 D68 2.27856 0.00000 0.00000 0.00055 0.00055 2.27911 D69 0.20034 0.00000 0.00000 0.00066 0.00066 0.20100 D70 1.88979 0.00000 0.00000 -0.00061 -0.00061 1.88918 D71 -0.20026 0.00000 0.00000 -0.00074 -0.00074 -0.20100 D72 -2.27849 0.00000 0.00000 -0.00063 -0.00063 -2.27911 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12624 0.00000 0.00000 -0.00005 -0.00005 -3.12629 D75 3.12624 0.00000 0.00000 0.00005 0.00005 3.12629 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33453 0.00000 0.00000 -0.00117 -0.00117 -0.33570 D78 -2.40386 -0.00001 0.00000 -0.00118 -0.00118 -2.40504 D79 1.77978 0.00000 0.00000 -0.00115 -0.00115 1.77863 D80 0.33449 0.00000 0.00000 0.00121 0.00121 0.33570 D81 2.40382 0.00001 0.00000 0.00122 0.00122 2.40504 D82 -1.77982 0.00000 0.00000 0.00120 0.00120 -1.77863 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001568 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-6.274108D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5542 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5512 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5542 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5512 -DE/DX = 0.0 ! ! R8 R(2,15) 1.5145 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0949 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0946 -DE/DX = 0.0 ! ! R11 R(3,6) 1.5545 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0949 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0946 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0943 -DE/DX = 0.0 ! ! R15 R(11,13) 1.5548 -DE/DX = 0.0 ! ! R16 R(11,19) 1.428 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R18 R(13,20) 1.428 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3396 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0869 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4125 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4125 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1025 -DE/DX = 0.0 ! ! A1 A(3,1,10) 110.7374 -DE/DX = 0.0 ! ! A2 A(3,1,13) 108.848 -DE/DX = 0.0 ! ! A3 A(3,1,17) 108.0689 -DE/DX = 0.0 ! ! A4 A(10,1,13) 109.9282 -DE/DX = 0.0 ! ! A5 A(10,1,17) 112.7448 -DE/DX = 0.0 ! ! A6 A(13,1,17) 106.349 -DE/DX = 0.0 ! ! A7 A(6,2,9) 110.7375 -DE/DX = 0.0 ! ! A8 A(6,2,11) 108.8486 -DE/DX = 0.0 ! ! A9 A(6,2,15) 108.0689 -DE/DX = 0.0 ! ! A10 A(9,2,11) 109.9281 -DE/DX = 0.0 ! ! A11 A(9,2,15) 112.7447 -DE/DX = 0.0 ! ! A12 A(11,2,15) 106.3484 -DE/DX = 0.0 ! ! A13 A(1,3,4) 109.005 -DE/DX = 0.0 ! ! A14 A(1,3,5) 108.9807 -DE/DX = 0.0 ! ! A15 A(1,3,6) 109.4863 -DE/DX = 0.0 ! ! A16 A(4,3,5) 106.946 -DE/DX = 0.0 ! ! A17 A(4,3,6) 111.4117 -DE/DX = 0.0 ! ! A18 A(5,3,6) 110.9401 -DE/DX = 0.0 ! ! A19 A(2,6,3) 109.4863 -DE/DX = 0.0 ! ! A20 A(2,6,7) 109.0052 -DE/DX = 0.0 ! ! A21 A(2,6,8) 108.9807 -DE/DX = 0.0 ! ! A22 A(3,6,7) 111.4117 -DE/DX = 0.0 ! ! A23 A(3,6,8) 110.9402 -DE/DX = 0.0 ! ! A24 A(7,6,8) 106.9457 -DE/DX = 0.0 ! ! A25 A(2,11,12) 109.4572 -DE/DX = 0.0 ! ! A26 A(2,11,13) 109.5184 -DE/DX = 0.0 ! ! A27 A(2,11,19) 113.9017 -DE/DX = 0.0 ! ! A28 A(12,11,13) 111.903 -DE/DX = 0.0 ! ! A29 A(12,11,19) 107.1105 -DE/DX = 0.0 ! ! A30 A(13,11,19) 104.9164 -DE/DX = 0.0 ! ! A31 A(1,13,11) 109.5183 -DE/DX = 0.0 ! ! A32 A(1,13,14) 109.4579 -DE/DX = 0.0 ! ! A33 A(1,13,20) 113.9005 -DE/DX = 0.0 ! ! A34 A(11,13,14) 111.9028 -DE/DX = 0.0 ! ! A35 A(11,13,20) 104.9166 -DE/DX = 0.0 ! ! A36 A(14,13,20) 107.111 -DE/DX = 0.0 ! ! A37 A(2,15,16) 121.6992 -DE/DX = 0.0 ! ! A38 A(2,15,17) 114.4106 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8842 -DE/DX = 0.0 ! ! A40 A(1,17,15) 114.4106 -DE/DX = 0.0 ! ! A41 A(1,17,18) 121.6993 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8841 -DE/DX = 0.0 ! ! A43 A(11,19,21) 109.1031 -DE/DX = 0.0 ! ! A44 A(13,20,21) 109.1031 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3072 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.0564 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.4869 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.0567 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.486 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.4134 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) -59.1624 -DE/DX = 0.0 ! ! D2 D(10,1,3,5) 57.2267 -DE/DX = 0.0 ! ! D3 D(10,1,3,6) 178.7343 -DE/DX = 0.0 ! ! D4 D(13,1,3,4) 61.7916 -DE/DX = 0.0 ! ! D5 D(13,1,3,5) 178.1807 -DE/DX = 0.0 ! ! D6 D(13,1,3,6) -60.3117 -DE/DX = 0.0 ! ! D7 D(17,1,3,4) 176.8939 -DE/DX = 0.0 ! ! D8 D(17,1,3,5) -66.717 -DE/DX = 0.0 ! ! D9 D(17,1,3,6) 54.7906 -DE/DX = 0.0 ! ! D10 D(3,1,13,11) 60.3324 -DE/DX = 0.0 ! ! D11 D(3,1,13,14) -176.644 -DE/DX = 0.0 ! ! D12 D(3,1,13,20) -56.7846 -DE/DX = 0.0 ! ! D13 D(10,1,13,11) -178.2185 -DE/DX = 0.0 ! ! D14 D(10,1,13,14) -55.1949 -DE/DX = 0.0 ! ! D15 D(10,1,13,20) 64.6644 -DE/DX = 0.0 ! ! D16 D(17,1,13,11) -55.8789 -DE/DX = 0.0 ! ! D17 D(17,1,13,14) 67.1447 -DE/DX = 0.0 ! ! D18 D(17,1,13,20) -172.9959 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) -57.7646 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) 121.3772 -DE/DX = 0.0 ! ! D21 D(10,1,17,15) 179.5088 -DE/DX = 0.0 ! ! D22 D(10,1,17,18) -1.3494 -DE/DX = 0.0 ! ! D23 D(13,1,17,15) 58.969 -DE/DX = 0.0 ! ! D24 D(13,1,17,18) -121.8892 -DE/DX = 0.0 ! ! D25 D(9,2,6,3) -178.7343 -DE/DX = 0.0 ! ! D26 D(9,2,6,7) 59.1622 -DE/DX = 0.0 ! ! D27 D(9,2,6,8) -57.2266 -DE/DX = 0.0 ! ! D28 D(11,2,6,3) 60.3114 -DE/DX = 0.0 ! ! D29 D(11,2,6,7) -61.7921 -DE/DX = 0.0 ! ! D30 D(11,2,6,8) -178.1809 -DE/DX = 0.0 ! ! D31 D(15,2,6,3) -54.7905 -DE/DX = 0.0 ! ! D32 D(15,2,6,7) -176.894 -DE/DX = 0.0 ! ! D33 D(15,2,6,8) 66.7171 -DE/DX = 0.0 ! ! D34 D(6,2,11,12) 176.646 -DE/DX = 0.0 ! ! D35 D(6,2,11,13) -60.3306 -DE/DX = 0.0 ! ! D36 D(6,2,11,19) 56.7869 -DE/DX = 0.0 ! ! D37 D(9,2,11,12) 55.1965 -DE/DX = 0.0 ! ! D38 D(9,2,11,13) 178.2199 -DE/DX = 0.0 ! ! D39 D(9,2,11,19) -64.6626 -DE/DX = 0.0 ! ! D40 D(15,2,11,12) -67.1426 -DE/DX = 0.0 ! ! D41 D(15,2,11,13) 55.8808 -DE/DX = 0.0 ! ! D42 D(15,2,11,19) 172.9983 -DE/DX = 0.0 ! ! D43 D(6,2,15,16) -121.3772 -DE/DX = 0.0 ! ! D44 D(6,2,15,17) 57.7648 -DE/DX = 0.0 ! ! D45 D(9,2,15,16) 1.3496 -DE/DX = 0.0 ! ! D46 D(9,2,15,17) -179.5084 -DE/DX = 0.0 ! ! D47 D(11,2,15,16) 121.8888 -DE/DX = 0.0 ! ! D48 D(11,2,15,17) -58.9692 -DE/DX = 0.0 ! ! D49 D(1,3,6,2) -0.0001 -DE/DX = 0.0 ! ! D50 D(1,3,6,7) 120.6508 -DE/DX = 0.0 ! ! D51 D(1,3,6,8) -120.3192 -DE/DX = 0.0 ! ! D52 D(4,3,6,2) -120.6506 -DE/DX = 0.0 ! ! D53 D(4,3,6,7) 0.0003 -DE/DX = 0.0 ! ! D54 D(4,3,6,8) 119.0303 -DE/DX = 0.0 ! ! D55 D(5,3,6,2) 120.319 -DE/DX = 0.0 ! ! D56 D(5,3,6,7) -119.0301 -DE/DX = 0.0 ! ! D57 D(5,3,6,8) -0.0001 -DE/DX = 0.0 ! ! D58 D(2,11,13,1) -0.0013 -DE/DX = 0.0 ! ! D59 D(2,11,13,14) -121.5645 -DE/DX = 0.0 ! ! D60 D(2,11,13,20) 122.6327 -DE/DX = 0.0 ! ! D61 D(12,11,13,1) 121.5611 -DE/DX = 0.0 ! ! D62 D(12,11,13,14) -0.0021 -DE/DX = 0.0 ! ! D63 D(12,11,13,20) -115.8049 -DE/DX = 0.0 ! ! D64 D(19,11,13,1) -122.6366 -DE/DX = 0.0 ! ! D65 D(19,11,13,14) 115.8002 -DE/DX = 0.0 ! ! D66 D(19,11,13,20) -0.0026 -DE/DX = 0.0 ! ! D67 D(2,11,19,21) -108.2734 -DE/DX = 0.0 ! ! D68 D(12,11,19,21) 130.552 -DE/DX = 0.0 ! ! D69 D(13,11,19,21) 11.4787 -DE/DX = 0.0 ! ! D70 D(1,13,20,21) 108.2773 -DE/DX = 0.0 ! ! D71 D(11,13,20,21) -11.4743 -DE/DX = 0.0 ! ! D72 D(14,13,20,21) -130.5477 -DE/DX = 0.0 ! ! D73 D(2,15,17,1) -0.0001 -DE/DX = 0.0 ! ! D74 D(2,15,17,18) -179.1206 -DE/DX = 0.0 ! ! D75 D(16,15,17,1) 179.1205 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0001 -DE/DX = 0.0 ! ! D77 D(11,19,21,20) -19.167 -DE/DX = 0.0 ! ! D78 D(11,19,21,22) -137.7308 -DE/DX = 0.0 ! ! D79 D(11,19,21,23) 101.9739 -DE/DX = 0.0 ! ! D80 D(13,20,21,19) 19.1651 -DE/DX = 0.0 ! ! D81 D(13,20,21,22) 137.7287 -DE/DX = 0.0 ! ! D82 D(13,20,21,23) -101.9763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d)|C9H12O2|SJH115|20- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.5074741194,0.6963689616,0.000 6188244|C,2.5074245264,3.2877419197,0.0008668657|C,2.4098854514,1.2146 679796,1.462559374|H,1.5003291104,0.8149041458,1.9226097241|H,3.256028 8261,0.8234371318,2.0362133322|C,2.4098546787,2.7691616291,1.462706591 3|H,1.5002842838,3.1688029809,1.9228372804|H,3.2559813489,3.1603179589 ,2.0364365094|H,2.5315511181,4.3813360539,-0.02144512|H,2.5316433474,- 0.397219873,-0.0218982627|C,1.282537924,2.7695097791,-0.7975385495|H,1 .3096975664,3.1778221814,-1.8124796029|C,1.2825568695,1.2147063441,-0. 7976707774|H,1.3096900325,0.8065708227,-1.8126844385|C,3.7291520055,2. 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IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 10 minutes 30.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:52:01 2018.