Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_7001/Gau-7039.inp -scrdir=/var/condor/execute/dir_7001/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 7040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 16-Feb-2009 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %NoSave %Chk=chk.chk %NoSave %NoSave %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity pop=(full,nbo) ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- Cis Isomer Frequency -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo C 1 B1 O 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 O 4 B4 1 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 O 6 B6 1 A5 2 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 P 1 B9 2 A8 3 D7 0 P 1 B10 2 A9 3 D8 0 C 10 B11 1 A10 2 D9 0 H 12 B12 10 A11 1 D10 0 H 12 B13 10 A12 1 D11 0 H 12 B14 10 A13 1 D12 0 C 10 B15 1 A14 2 D13 0 H 16 B16 10 A15 1 D14 0 H 16 B17 10 A16 1 D15 0 H 16 B18 10 A17 1 D16 0 C 11 B19 1 A18 2 D17 0 H 20 B20 11 A19 1 D18 0 H 20 B21 11 A20 1 D19 0 H 20 B22 11 A21 1 D20 0 C 11 B23 1 A22 2 D21 0 H 24 B24 11 A23 1 D22 0 H 24 B25 11 A24 1 D23 0 H 24 B26 11 A25 1 D24 0 C 11 B27 1 A26 2 D25 0 H 28 B28 11 A27 1 D26 0 H 28 B29 11 A28 1 D27 0 H 28 B30 11 A29 1 D28 0 C 10 B31 1 A30 2 D29 0 H 32 B32 10 A31 1 D30 0 H 32 B33 10 A32 1 D31 0 H 32 B34 10 A33 1 D32 0 Variables: B1 1.98101 B2 1.19237 B3 1.983 B4 1.19126 B5 2.03246 B6 1.18795 B7 2.03247 B8 1.18795 B9 2.6479 B10 2.65193 B11 1.89042 B12 1.09655 B13 1.09462 B14 1.0944 B15 1.89571 B16 1.09653 B17 1.09486 B18 1.09486 B19 1.89292 B20 1.0946 B21 1.09651 B22 1.09456 B23 1.89292 B24 1.09651 B25 1.0946 B26 1.09455 B27 1.89001 B28 1.09657 B29 1.09428 B30 1.09429 B31 1.89042 B32 1.09462 B33 1.09655 B34 1.0944 A1 179.80184 A2 88.95667 A3 178.87945 A4 91.21526 A5 179.36202 A6 91.22125 A7 179.36412 A8 86.18968 A9 178.4653 A10 113.7115 A11 110.8832 A12 109.69743 A13 109.07957 A14 123.30221 A15 110.36936 A16 109.80673 A17 109.79871 A18 118.32668 A19 109.33518 A20 110.69798 A21 109.89584 A22 118.33824 A23 110.69646 A24 109.33649 A25 109.8923 A26 114.08395 A27 110.76906 A28 109.44191 A29 109.43967 A30 113.71647 A31 109.69964 A32 110.88409 A33 109.07634 D1 1.1422 D2 -0.0281 D3 -89.23936 D4 165.35636 D5 91.52697 D6 -165.38224 D7 -178.85908 D8 1.0203 D9 -57.57245 D10 174.97986 D11 -64.06528 D12 54.4979 D13 -179.91429 D14 -179.96638 D15 -59.8901 D16 59.96434 D17 -118.27908 D18 54.83736 D19 175.24692 D20 -64.18783 D21 118.65083 D22 -175.21063 D23 -54.80129 D24 64.2285 D25 0.18365 D26 -179.96754 D27 -59.1746 D28 59.24322 D29 57.72687 D30 64.09443 D31 -174.94854 D32 -54.46745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.981 calculate D2E/DX2 analytically ! ! B2 1.1924 calculate D2E/DX2 analytically ! ! B3 1.983 calculate D2E/DX2 analytically ! ! B4 1.1913 calculate D2E/DX2 analytically ! ! B5 2.0325 calculate D2E/DX2 analytically ! ! B6 1.1879 calculate D2E/DX2 analytically ! ! B7 2.0325 calculate D2E/DX2 analytically ! ! B8 1.1879 calculate D2E/DX2 analytically ! ! B9 2.6479 calculate D2E/DX2 analytically ! ! B10 2.6519 calculate D2E/DX2 analytically ! ! B11 1.8904 calculate D2E/DX2 analytically ! ! B12 1.0966 calculate D2E/DX2 analytically ! ! B13 1.0946 calculate D2E/DX2 analytically ! ! B14 1.0944 calculate D2E/DX2 analytically ! ! B15 1.8957 calculate D2E/DX2 analytically ! ! B16 1.0965 calculate D2E/DX2 analytically ! ! B17 1.0949 calculate D2E/DX2 analytically ! ! B18 1.0949 calculate D2E/DX2 analytically ! ! B19 1.8929 calculate D2E/DX2 analytically ! ! B20 1.0946 calculate D2E/DX2 analytically ! ! B21 1.0965 calculate D2E/DX2 analytically ! ! B22 1.0946 calculate D2E/DX2 analytically ! ! B23 1.8929 calculate D2E/DX2 analytically ! ! B24 1.0965 calculate D2E/DX2 analytically ! ! B25 1.0946 calculate D2E/DX2 analytically ! ! B26 1.0945 calculate D2E/DX2 analytically ! ! B27 1.89 calculate D2E/DX2 analytically ! ! B28 1.0966 calculate D2E/DX2 analytically ! ! B29 1.0943 calculate D2E/DX2 analytically ! ! B30 1.0943 calculate D2E/DX2 analytically ! ! B31 1.8904 calculate D2E/DX2 analytically ! ! B32 1.0946 calculate D2E/DX2 analytically ! ! B33 1.0966 calculate D2E/DX2 analytically ! ! B34 1.0944 calculate D2E/DX2 analytically ! ! A1 179.8018 calculate D2E/DX2 analytically ! ! A2 88.9567 calculate D2E/DX2 analytically ! ! A3 178.8795 calculate D2E/DX2 analytically ! ! A4 91.2153 calculate D2E/DX2 analytically ! ! A5 179.362 calculate D2E/DX2 analytically ! ! A6 91.2213 calculate D2E/DX2 analytically ! ! A7 179.3641 calculate D2E/DX2 analytically ! ! A8 86.1897 calculate D2E/DX2 analytically ! ! A9 178.4653 calculate D2E/DX2 analytically ! ! A10 113.7115 calculate D2E/DX2 analytically ! ! A11 110.8832 calculate D2E/DX2 analytically ! ! A12 109.6974 calculate D2E/DX2 analytically ! ! A13 109.0796 calculate D2E/DX2 analytically ! ! A14 123.3022 calculate D2E/DX2 analytically ! ! A15 110.3694 calculate D2E/DX2 analytically ! ! A16 109.8067 calculate D2E/DX2 analytically ! ! A17 109.7987 calculate D2E/DX2 analytically ! ! A18 118.3267 calculate D2E/DX2 analytically ! ! A19 109.3352 calculate D2E/DX2 analytically ! ! A20 110.698 calculate D2E/DX2 analytically ! ! A21 109.8958 calculate D2E/DX2 analytically ! ! A22 118.3382 calculate D2E/DX2 analytically ! ! A23 110.6965 calculate D2E/DX2 analytically ! ! A24 109.3365 calculate D2E/DX2 analytically ! ! A25 109.8923 calculate D2E/DX2 analytically ! ! A26 114.084 calculate D2E/DX2 analytically ! ! A27 110.7691 calculate D2E/DX2 analytically ! ! A28 109.4419 calculate D2E/DX2 analytically ! ! A29 109.4397 calculate D2E/DX2 analytically ! ! A30 113.7165 calculate D2E/DX2 analytically ! ! A31 109.6996 calculate D2E/DX2 analytically ! ! A32 110.8841 calculate D2E/DX2 analytically ! ! A33 109.0763 calculate D2E/DX2 analytically ! ! D1 1.1422 calculate D2E/DX2 analytically ! ! D2 -0.0281 calculate D2E/DX2 analytically ! ! D3 -89.2394 calculate D2E/DX2 analytically ! ! D4 165.3564 calculate D2E/DX2 analytically ! ! D5 91.527 calculate D2E/DX2 analytically ! ! D6 -165.3822 calculate D2E/DX2 analytically ! ! D7 -178.8591 calculate D2E/DX2 analytically ! ! D8 1.0203 calculate D2E/DX2 analytically ! ! D9 -57.5724 calculate D2E/DX2 analytically ! ! D10 174.9799 calculate D2E/DX2 analytically ! ! D11 -64.0653 calculate D2E/DX2 analytically ! ! D12 54.4979 calculate D2E/DX2 analytically ! ! D13 -179.9143 calculate D2E/DX2 analytically ! ! D14 -179.9664 calculate D2E/DX2 analytically ! ! D15 -59.8901 calculate D2E/DX2 analytically ! ! D16 59.9643 calculate D2E/DX2 analytically ! ! D17 -118.2791 calculate D2E/DX2 analytically ! ! D18 54.8374 calculate D2E/DX2 analytically ! ! D19 175.2469 calculate D2E/DX2 analytically ! ! D20 -64.1878 calculate D2E/DX2 analytically ! ! D21 118.6508 calculate D2E/DX2 analytically ! ! D22 -175.2106 calculate D2E/DX2 analytically ! ! D23 -54.8013 calculate D2E/DX2 analytically ! ! D24 64.2285 calculate D2E/DX2 analytically ! ! D25 0.1836 calculate D2E/DX2 analytically ! ! D26 -179.9675 calculate D2E/DX2 analytically ! ! D27 -59.1746 calculate D2E/DX2 analytically ! ! D28 59.2432 calculate D2E/DX2 analytically ! ! D29 57.7269 calculate D2E/DX2 analytically ! ! D30 64.0944 calculate D2E/DX2 analytically ! ! D31 -174.9485 calculate D2E/DX2 analytically ! ! D32 -54.4674 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 42 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.981010 3 8 0 0.004124 0.000000 3.173375 4 6 0 1.982275 -0.039522 0.036107 5 8 0 3.172450 -0.063240 0.081087 6 6 0 0.026975 2.031828 -0.043106 7 8 0 0.046081 3.219013 -0.081094 8 6 0 -0.054148 -2.031290 -0.043319 9 8 0 -0.082461 -3.218290 -0.081390 10 15 0 -2.641518 0.052607 0.175962 11 15 0 0.071013 -0.001265 -2.650977 12 6 0 -3.367310 -1.394174 1.152559 13 1 0 -4.451302 -1.280157 1.272501 14 1 0 -3.155744 -2.333658 0.632167 15 1 0 -2.895289 -1.432411 2.139193 16 6 0 -3.785177 0.073013 -1.335774 17 1 0 -4.834996 0.094891 -1.019883 18 1 0 -3.579341 0.959291 -1.944749 19 1 0 -3.615477 -0.823235 -1.941292 20 6 0 -0.667812 1.479512 -3.569982 21 1 0 -0.202161 2.400912 -3.206188 22 1 0 -0.497384 1.390012 -4.649466 23 1 0 -1.744473 1.535750 -3.381032 24 6 0 -0.729382 -1.449320 -3.570574 25 1 0 -0.554664 -1.367014 -4.649944 26 1 0 -0.303434 -2.389674 -3.206624 27 1 0 -1.807562 -1.459782 -3.382284 28 6 0 1.816147 -0.037876 -3.375753 29 1 0 1.782103 -0.036485 -4.471798 30 1 0 2.373801 0.836684 -3.027014 31 1 0 2.336114 -0.935792 -3.028122 32 6 0 -3.309495 1.529584 1.148600 33 1 0 -3.061399 2.458555 0.625476 34 1 0 -4.397076 1.458597 1.269227 35 1 0 -2.835888 1.552030 2.134962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.981010 0.000000 3 O 3.173378 1.192372 0.000000 4 C 1.982998 2.777341 3.709056 0.000000 5 O 3.174117 3.698398 4.427702 1.191261 0.000000 6 C 2.032465 2.868118 3.804550 2.849555 3.781369 7 O 3.220364 3.823145 4.577704 3.792181 4.535821 8 C 2.032473 2.868271 3.804820 2.849643 3.781486 9 O 3.220375 3.823308 4.578033 3.792296 4.535988 10 P 2.647895 3.199779 3.998334 4.626825 5.815897 11 P 2.651928 4.632531 5.824736 3.297697 4.133633 12 C 3.822419 3.737489 4.170609 5.630240 6.759282 13 H 4.803348 4.685604 5.010284 6.667741 7.811656 14 H 3.975464 4.150187 4.678511 5.658408 6.745704 15 H 3.874358 3.234119 3.395281 5.491243 6.551939 16 C 4.014622 5.033284 5.890378 5.929437 7.101735 17 H 4.942302 5.691358 6.403866 6.899882 8.084327 18 H 4.184970 5.398473 6.321128 5.987737 7.122940 19 H 4.185452 5.397578 6.319735 5.988250 7.123452 20 C 3.921696 5.783463 6.936377 4.725919 5.518877 21 H 4.010597 5.719464 6.819513 4.608683 5.316599 22 H 4.878223 6.792845 7.961187 5.490618 6.160987 23 H 4.102815 5.844075 6.955313 5.295940 6.222473 24 C 3.921929 5.783823 6.936815 4.727448 5.520882 25 H 4.878356 6.793079 7.961488 5.491572 6.162293 26 H 4.010617 5.719629 6.819789 4.611180 5.320067 27 H 4.103424 5.844927 6.956281 5.297679 6.224612 28 C 3.833475 5.656389 6.795289 3.415903 3.713481 29 H 4.813959 6.694472 7.849281 4.512348 4.760519 30 H 3.936722 5.604933 6.690309 3.209944 3.332866 31 H 3.937341 5.605759 6.691222 3.212165 3.335863 32 C 3.822521 3.739691 4.173657 5.630503 6.759607 33 H 3.975912 4.153809 4.683345 5.659187 6.746606 34 H 4.803407 4.687048 5.012369 6.667913 7.811875 35 H 3.874161 3.236473 3.398936 5.491168 6.551918 6 7 8 9 10 6 C 0.000000 7 O 1.187946 0.000000 8 C 4.063928 5.251395 0.000000 9 O 5.251398 6.438586 1.187948 0.000000 10 P 3.329590 4.161177 3.329444 4.160982 0.000000 11 P 3.307023 4.120086 3.307045 4.120143 3.918203 12 C 4.968730 5.869807 3.579536 3.954776 1.890420 13 H 5.723202 6.503938 4.650866 4.967510 2.500795 14 H 5.444554 6.449231 3.188668 3.276706 2.483307 15 H 5.030210 5.934398 3.632368 4.004043 2.474663 16 C 4.476656 5.113714 4.474272 5.110406 1.895710 17 H 5.323963 5.870807 5.322671 5.868946 2.498635 18 H 4.215697 4.660820 4.998600 5.757817 2.489780 19 H 5.002195 5.762561 4.212454 4.655934 2.489671 20 C 3.636845 3.963313 5.013947 5.880668 4.468073 21 H 3.192776 3.239927 5.447023 6.430717 4.785806 22 H 4.680325 4.950821 5.754856 6.501994 5.447084 23 H 3.811283 4.114493 5.169266 6.020865 3.956844 24 C 5.013332 5.879723 3.638153 3.965118 4.466384 25 H 5.754423 6.501302 4.681108 4.951957 5.446068 26 H 5.446714 6.430277 3.193287 3.240759 4.782600 27 H 5.167880 6.018718 3.814417 4.118765 3.955240 28 C 4.311769 4.959359 4.310084 4.957073 5.700320 29 H 5.193429 5.735008 5.192542 5.733774 6.417012 30 H 3.979907 4.446595 4.798192 5.581464 6.002271 31 H 4.800959 5.584946 3.977753 4.443257 6.001659 32 C 3.578330 3.952999 4.969686 5.871025 1.890417 33 H 3.188598 3.276274 5.445140 6.449829 2.483334 34 H 4.650058 4.966294 5.723907 6.504870 2.500803 35 H 3.629073 3.999435 5.032213 5.937131 2.474617 11 12 13 14 15 11 P 0.000000 12 C 5.313111 0.000000 13 H 6.122139 1.096552 0.000000 14 H 5.160529 1.094622 1.788398 0.000000 15 H 5.813163 1.094401 1.787600 1.775165 0.000000 16 C 4.074982 2.918741 3.012954 3.171915 3.890192 17 H 5.170942 3.015116 2.700556 3.383343 4.009349 18 H 3.840119 3.895776 4.015737 4.202791 4.781920 19 H 3.843111 3.155864 3.351992 3.019177 4.188094 20 C 1.892917 6.152053 6.736484 6.195816 6.784957 21 H 2.480592 6.589349 7.187777 6.772945 7.107771 22 H 2.500538 7.046393 7.604799 6.987721 7.733170 23 H 2.488250 5.636622 6.075495 5.750633 6.372382 24 C 1.892922 5.410146 6.110375 4.932780 6.106790 25 H 2.500522 6.448314 7.089901 5.966633 7.181587 26 H 2.480615 5.420408 6.204708 4.782794 6.017626 27 H 2.488198 4.796031 5.356179 4.324011 5.627665 28 C 1.890009 7.015225 7.901295 6.786291 7.386271 29 H 2.498891 7.745525 8.567324 7.463900 8.217774 30 H 2.479192 7.443514 8.339597 7.349594 7.720220 31 H 2.479165 7.086413 8.042572 6.746276 7.369896 32 C 5.311131 2.924333 3.035412 3.900639 3.150596 33 H 5.157312 3.900631 4.040847 4.793147 4.178343 34 H 6.120704 3.035183 2.739293 4.040786 3.371963 35 H 5.811025 3.150816 3.372638 4.178430 2.985035 16 17 18 19 20 16 C 0.000000 17 H 1.096533 0.000000 18 H 1.094856 1.783041 0.000000 19 H 1.094857 1.783025 1.782895 0.000000 20 C 4.085081 5.077952 3.374761 4.079706 0.000000 21 H 4.664286 5.617902 3.882634 4.862696 1.094603 22 H 4.850219 5.802248 4.123041 4.685634 1.096513 23 H 3.238388 4.147581 2.400407 3.337412 1.094561 24 C 4.080406 5.074118 4.070256 3.372845 2.929479 25 H 4.847021 5.799634 4.677440 4.123235 3.046609 26 H 4.656977 5.611590 4.851748 3.876135 3.903255 27 H 3.232433 4.142861 3.325300 2.397958 3.158117 28 C 5.962268 7.057298 5.670397 5.672478 2.917232 29 H 6.390716 7.464515 6.010211 6.013011 3.018875 30 H 6.432456 7.519679 6.051960 6.309165 3.155860 31 H 6.430547 7.517988 6.305366 6.051058 3.892412 32 C 2.918902 3.014601 3.157034 3.895744 5.407958 33 H 3.171934 3.382271 3.020284 4.203028 4.928453 34 H 3.013352 2.700276 3.353750 4.015605 6.109483 35 H 3.890328 4.009082 4.189046 4.781788 6.103458 21 22 23 24 25 21 H 0.000000 22 H 1.786652 0.000000 23 H 1.777020 1.784767 0.000000 24 C 3.903207 3.046250 3.158636 0.000000 25 H 4.050426 2.757621 3.384054 1.096513 0.000000 26 H 4.791656 4.050363 4.185208 1.094603 1.786651 27 H 4.184887 3.382845 2.996196 1.094548 1.784747 28 C 3.170175 3.002273 3.892858 2.917164 3.001818 29 H 3.388212 2.694908 4.012286 3.019249 2.694907 30 H 3.019021 3.343984 4.192159 3.892431 4.008253 31 H 4.196205 4.008346 4.783749 3.155191 3.342582 32 C 5.420232 6.445542 4.792379 6.148289 7.042903 33 H 4.781236 5.961625 4.317171 6.190042 6.982031 34 H 6.206014 7.088245 5.354172 6.732877 7.601630 35 H 6.015398 7.177975 5.622957 6.782228 7.730443 26 27 28 29 30 26 H 0.000000 27 H 1.777064 0.000000 28 C 3.170518 3.892702 0.000000 29 H 3.389340 4.012295 1.096574 0.000000 30 H 4.196336 4.783698 1.094282 1.788836 0.000000 31 H 3.018750 4.191664 1.094287 1.788821 1.772877 32 C 6.585207 5.632142 7.014193 7.743760 7.086304 33 H 6.767324 5.743484 6.784722 7.461028 6.746298 34 H 7.183337 6.071167 7.900595 8.566031 8.042961 35 H 7.105131 6.369338 7.384932 8.215747 7.368756 31 32 33 34 35 31 H 0.000000 32 C 7.442848 0.000000 33 H 7.348708 1.094622 0.000000 34 H 8.338833 1.096550 1.788397 0.000000 35 H 7.719864 1.094403 1.775160 1.787606 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 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 42 0 0.000142 -0.704989 -0.000087 2 6 0 -1.442041 -2.063116 -0.000100 3 8 0 -2.307261 -2.883571 -0.000026 4 6 0 1.333120 -2.173134 -0.000269 5 8 0 2.116489 -3.070595 -0.000367 6 6 0 0.022364 -0.665730 2.031877 7 8 0 0.046960 -0.636449 3.219207 8 6 0 0.022205 -0.665212 -2.032051 9 8 0 0.046667 -0.635644 -3.219379 10 15 0 -1.939272 1.097793 0.000095 11 15 0 1.978756 1.060743 0.000075 12 6 0 -3.128035 0.935647 -1.460809 13 1 0 -3.959915 1.644060 -1.368324 14 1 0 -2.591388 1.124856 -2.395907 15 1 0 -3.522248 -0.084880 -1.489679 16 6 0 -1.622907 2.966917 -0.002186 17 1 0 -2.572760 3.514789 -0.001145 18 1 0 -1.050543 3.247393 0.888006 19 1 0 -1.053572 3.245584 -0.894886 20 6 0 2.121226 2.249934 1.465906 21 1 0 2.163019 1.674903 2.396362 22 1 0 3.025130 2.864659 1.379813 23 1 0 1.244920 2.904866 1.500769 24 6 0 2.119310 2.252859 -1.463571 25 1 0 3.023734 2.866864 -1.377807 26 1 0 2.159110 1.679735 -2.395290 27 1 0 1.243351 2.908387 -1.495425 28 6 0 3.703075 0.286887 -0.001897 29 1 0 4.477646 1.063105 -0.001175 30 1 0 3.819527 -0.345464 0.883554 31 1 0 3.818622 -0.342869 -0.889321 32 6 0 -3.125311 0.938501 1.463521 33 1 0 -2.587062 1.129977 2.397235 34 1 0 -3.957631 1.646385 1.370967 35 1 0 -3.519064 -0.082118 1.495353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3509455 0.2945861 0.2523333 Standard basis: LANL2DZ (5D, 7F) There are 200 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1241.2593916809 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28322. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. 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. Keep R1 integrals in memory in canonical form, NReq= 215676528. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB+HF-LYP) = -773.360234572 A.U. after 16 cycles Convg = 0.5729D-08 -V/T = 2.0802 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 200 NOA= 67 NOB= 67 NVA= 133 NVB= 133 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28322. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 42. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 211019043. Defaulting to unpruned grid for atomic number 42. There are 108 degrees of freedom in the 1st order CPHF. 105 vectors were produced by pass 0. AX will form 105 AO Fock derivatives at one time. 105 vectors were produced by pass 1. 105 vectors were produced by pass 2. 105 vectors were produced by pass 3. 105 vectors were produced by pass 4. 62 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.65D-15 Conv= 1.00D-12. Inverted reduced A of dimension 600 with in-core refinement. Isotropic polarizability for W= 0.000000 214.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21338 -19.21337 -19.19175 -19.19157 -10.30099 Alpha occ. eigenvalues -- -10.30098 -10.28610 -10.28595 -10.20885 -10.20457 Alpha occ. eigenvalues -- -10.20456 -10.19969 -10.19968 -10.19887 -2.44391 Alpha occ. eigenvalues -- -1.47341 -1.46854 -1.46840 -1.12693 -1.12620 Alpha occ. eigenvalues -- -1.10464 -1.10398 -0.79099 -0.78889 -0.71966 Alpha occ. eigenvalues -- -0.71860 -0.71413 -0.71367 -0.57515 -0.56708 Alpha occ. eigenvalues -- -0.55477 -0.53678 -0.53073 -0.52442 -0.47024 Alpha occ. eigenvalues -- -0.46266 -0.45716 -0.45321 -0.45099 -0.45031 Alpha occ. eigenvalues -- -0.44654 -0.44164 -0.44007 -0.43514 -0.43401 Alpha occ. eigenvalues -- -0.43025 -0.42814 -0.42487 -0.42347 -0.42101 Alpha occ. eigenvalues -- -0.41553 -0.41514 -0.41365 -0.41192 -0.40923 Alpha occ. eigenvalues -- -0.40881 -0.40159 -0.37723 -0.36093 -0.35764 Alpha occ. eigenvalues -- -0.35607 -0.35512 -0.29098 -0.28535 -0.21640 Alpha occ. eigenvalues -- -0.21596 -0.20547 Alpha virt. eigenvalues -- -0.05298 -0.05000 -0.01713 -0.01110 0.00059 Alpha virt. eigenvalues -- 0.00855 0.02295 0.02757 0.02866 0.04149 Alpha virt. eigenvalues -- 0.04226 0.05055 0.05286 0.05299 0.05655 Alpha virt. eigenvalues -- 0.06296 0.06438 0.06824 0.08830 0.09318 Alpha virt. eigenvalues -- 0.12161 0.12833 0.13809 0.14435 0.14703 Alpha virt. eigenvalues -- 0.16326 0.16660 0.17035 0.17307 0.18055 Alpha virt. eigenvalues -- 0.18325 0.19158 0.19966 0.20826 0.21032 Alpha virt. eigenvalues -- 0.21627 0.22860 0.24328 0.24375 0.24685 Alpha virt. eigenvalues -- 0.25542 0.25913 0.26538 0.26971 0.28285 Alpha virt. eigenvalues -- 0.28341 0.30012 0.30794 0.30888 0.31608 Alpha virt. eigenvalues -- 0.32165 0.32789 0.32892 0.34447 0.34594 Alpha virt. eigenvalues -- 0.35293 0.36925 0.37807 0.38940 0.40323 Alpha virt. eigenvalues -- 0.41550 0.42132 0.42225 0.42790 0.43785 Alpha virt. eigenvalues -- 0.44933 0.47115 0.49306 0.50530 0.50769 Alpha virt. eigenvalues -- 0.52033 0.55261 0.56022 0.56254 0.58071 Alpha virt. eigenvalues -- 0.58163 0.59613 0.62392 0.63453 0.65379 Alpha virt. eigenvalues -- 0.66095 0.67196 0.69385 0.69904 0.70238 Alpha virt. eigenvalues -- 0.70921 0.73296 0.73551 0.80179 0.80684 Alpha virt. eigenvalues -- 0.82683 0.82974 0.85500 0.88057 0.88351 Alpha virt. eigenvalues -- 0.89245 0.93857 0.94783 0.95816 0.97012 Alpha virt. eigenvalues -- 0.97495 1.03846 1.06271 1.06938 1.07535 Alpha virt. eigenvalues -- 1.08948 1.10221 1.10803 1.10887 1.11321 Alpha virt. eigenvalues -- 1.14358 1.14604 1.15647 1.16349 1.17255 Alpha virt. eigenvalues -- 1.17483 1.18976 1.20613 1.22411 1.23422 Alpha virt. eigenvalues -- 1.25450 1.30936 1.31990 1.34794 1.35935 Alpha virt. eigenvalues -- 1.37555 1.72698 1.82171 1.86178 1.86628 Alpha virt. eigenvalues -- 13.62492 16.36439 18.96135 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21338 -19.21337 -19.19175 -19.19157 -10.30099 1 1 Mo 1S 0.00031 0.00028 0.00046 0.00041 0.00010 2 2S 0.00005 0.00005 0.00018 0.00014 0.00014 3 3S -0.00133 -0.00121 -0.00083 -0.00067 0.00156 4 4PX -0.00001 -0.00001 0.00004 -0.00003 0.00001 5 4PY -0.00004 -0.00004 0.00006 0.00004 0.00009 6 4PZ -0.00005 0.00005 0.00000 0.00000 -0.00178 7 5PX -0.00017 -0.00015 0.00117 -0.00098 0.00011 8 5PY -0.00051 -0.00047 0.00132 0.00119 0.00087 9 5PZ 0.00049 -0.00054 0.00000 0.00000 -0.01727 10 6PX -0.00001 -0.00001 0.00053 -0.00048 -0.00004 11 6PY -0.00012 -0.00011 0.00030 0.00036 0.00007 12 6PZ 0.00049 -0.00054 0.00000 0.00000 0.00089 13 7D 0 0.00005 0.00004 -0.00002 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 15 7D-1 0.00001 -0.00002 0.00000 0.00000 -0.00009 16 7D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000 17 7D-2 0.00000 0.00000 0.00001 -0.00001 0.00000 18 8D 0 -0.00170 -0.00154 0.00066 0.00061 0.00155 19 8D+1 0.00002 -0.00002 0.00000 0.00000 -0.00006 20 8D-1 -0.00010 0.00011 0.00000 0.00000 0.00087 21 8D+2 -0.00002 -0.00001 0.00011 0.00018 0.00003 22 8D-2 0.00001 0.00001 -0.00085 0.00075 0.00001 23 2 C 1S 0.00000 0.00000 0.00007 -0.00001 -0.00003 24 2S -0.00004 -0.00004 -0.00026 -0.00005 -0.00005 25 3S -0.00037 -0.00033 0.00485 0.00014 0.00059 26 4PX 0.00000 0.00000 0.00012 0.00003 -0.00001 27 4PY 0.00000 0.00000 0.00010 -0.00001 -0.00001 28 4PZ -0.00002 0.00002 0.00000 0.00000 0.00014 29 5PX -0.00017 -0.00015 -0.00124 0.00039 0.00040 30 5PY -0.00006 -0.00005 -0.00118 -0.00030 0.00024 31 5PZ -0.00027 0.00030 0.00000 0.00000 0.00262 32 3 O 1S 0.00000 0.00000 0.99883 0.00011 0.00000 33 2S -0.00001 -0.00001 0.00684 -0.00002 -0.00003 34 3S 0.00002 0.00002 -0.00564 0.00005 0.00011 35 4PX 0.00000 0.00000 0.00129 0.00001 0.00001 36 4PY 0.00000 0.00000 0.00124 0.00000 0.00000 37 4PZ 0.00000 0.00000 0.00000 0.00000 0.00007 38 5PX 0.00003 0.00003 -0.00145 -0.00008 -0.00006 39 5PY 0.00001 0.00001 -0.00137 0.00007 -0.00002 40 5PZ 0.00005 -0.00006 0.00000 0.00000 -0.00067 41 4 C 1S 0.00000 0.00000 -0.00001 0.00007 -0.00003 42 2S -0.00004 -0.00004 -0.00005 -0.00024 -0.00006 43 3S -0.00025 -0.00023 0.00016 0.00462 0.00061 44 4PX 0.00000 0.00000 -0.00003 -0.00013 0.00001 45 4PY 0.00000 0.00000 -0.00001 0.00010 -0.00001 46 4PZ -0.00003 0.00003 0.00000 0.00000 0.00013 47 5PX 0.00017 0.00016 -0.00043 0.00123 -0.00035 48 5PY -0.00006 -0.00005 -0.00032 -0.00127 0.00027 49 5PZ -0.00026 0.00029 0.00000 0.00000 0.00263 50 5 O 1S 0.00000 0.00000 -0.00012 0.99883 0.00000 51 2S -0.00001 -0.00001 -0.00002 0.00684 -0.00002 52 3S 0.00000 0.00000 0.00003 -0.00562 0.00008 53 4PX 0.00000 0.00000 -0.00001 -0.00117 -0.00001 54 4PY 0.00000 0.00000 0.00000 0.00136 0.00001 55 4PZ 0.00000 0.00000 0.00000 0.00000 0.00007 56 5PX -0.00003 -0.00002 0.00009 0.00128 0.00007 57 5PY 0.00000 0.00000 0.00007 -0.00150 -0.00004 58 5PZ 0.00005 -0.00005 0.00000 0.00000 -0.00066 59 6 C 1S 0.00000 0.00007 0.00000 0.00000 -0.55393 60 2S -0.00011 -0.00025 -0.00005 -0.00002 -0.00929 61 3S 0.00145 0.00470 -0.00009 -0.00012 0.01127 62 4PX 0.00000 0.00000 -0.00001 0.00001 -0.00005 63 4PY 0.00000 -0.00002 -0.00001 -0.00001 -0.00006 64 4PZ -0.00007 -0.00017 0.00000 -0.00001 -0.00154 65 5PX 0.00001 0.00006 -0.00032 0.00027 0.00003 66 5PY 0.00006 0.00015 -0.00031 -0.00030 -0.00025 67 5PZ -0.00049 0.00158 0.00008 0.00011 -0.00259 68 7 O 1S 0.04862 0.99764 0.00000 0.00000 0.00011 69 2S 0.00033 0.00684 -0.00001 -0.00001 -0.00017 70 3S -0.00027 -0.00559 0.00002 0.00000 0.00061 71 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 72 4PY 0.00000 -0.00003 0.00000 0.00000 -0.00001 73 4PZ -0.00009 -0.00180 0.00000 0.00000 -0.00026 74 5PX 0.00000 0.00003 0.00006 -0.00004 -0.00003 75 5PY 0.00000 0.00002 0.00007 0.00006 0.00003 76 5PZ 0.00017 0.00200 0.00000 -0.00001 -0.00025 77 8 C 1S 0.00007 -0.00001 0.00000 0.00000 0.82991 78 2S -0.00026 -0.00009 -0.00005 -0.00002 0.01361 79 3S 0.00482 0.00098 -0.00009 -0.00012 -0.01648 80 4PX 0.00000 0.00000 -0.00001 0.00001 0.00008 81 4PY -0.00002 0.00001 -0.00001 -0.00001 0.00007 82 4PZ 0.00018 0.00005 0.00000 0.00001 -0.00246 83 5PX 0.00006 0.00000 -0.00032 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0.001858 -0.000917 29 H 0.004044 -0.000001 0.000000 0.000254 0.000002 0.000007 30 H 0.001541 0.000000 0.000000 0.000181 -0.000244 0.000031 31 H 0.001547 0.000000 0.000000 0.000170 -0.000247 -0.000021 32 C -0.037736 -0.001348 0.000160 0.000225 0.000000 -0.001946 33 H 0.001324 -0.000081 0.000002 0.000001 0.000000 0.001285 34 H 0.004534 0.000026 -0.000002 -0.000001 0.000000 0.000139 35 H 0.001275 0.001533 0.000238 0.000000 0.000000 -0.000491 7 8 9 10 11 12 1 Mo 0.007796 0.007375 0.007809 0.183275 0.185836 -0.037794 2 C -0.000247 -0.000485 -0.000247 0.007546 -0.010409 -0.001343 3 O 0.000049 -0.000660 0.000049 -0.001319 0.000041 0.000156 4 C -0.000410 -0.001599 -0.000410 -0.010573 0.002319 0.000225 5 O 0.000060 -0.000902 0.000060 0.000040 -0.001207 0.000000 6 C 0.558097 -0.016004 0.000059 0.018746 0.018653 0.000247 7 O 7.608311 0.000059 0.000000 -0.001333 -0.001608 -0.000002 8 C 0.000059 5.426250 0.558073 0.018774 0.018668 -0.001941 9 O 0.000000 0.558073 7.608340 -0.001332 -0.001606 0.000547 10 P -0.001333 0.018774 -0.001332 3.628232 0.008426 0.261021 11 P -0.001608 0.018668 -0.001606 0.008426 3.616912 0.000168 12 C -0.000002 -0.001941 0.000547 0.261021 0.000168 5.755972 13 H 0.000000 0.000138 0.000000 -0.031547 -0.000002 0.328587 14 H 0.000000 0.001287 0.000197 -0.026714 0.000005 0.340750 15 H 0.000000 -0.000489 -0.000054 -0.028177 -0.000005 0.344150 16 C 0.000059 -0.000906 0.000059 0.236068 -0.003545 -0.082193 17 H 0.000000 0.000013 0.000000 -0.030247 0.000063 0.000329 18 H -0.000003 -0.000014 0.000000 -0.026230 0.000205 0.003252 19 H 0.000000 0.000034 -0.000003 -0.026240 0.000198 0.000963 20 C 0.000166 0.000187 -0.000001 -0.001491 0.249061 -0.000012 21 H 0.000401 -0.000010 0.000000 -0.000023 -0.026912 0.000000 22 H -0.000001 -0.000001 0.000000 0.000032 -0.031164 0.000000 23 H -0.000038 0.000003 0.000000 -0.000037 -0.027304 0.000002 24 C -0.000001 -0.002409 0.000160 -0.001506 0.249007 -0.000048 25 H 0.000000 0.000131 -0.000001 0.000032 -0.031160 0.000000 26 H 0.000000 0.001350 0.000402 -0.000022 -0.026907 -0.000003 27 H 0.000000 -0.000249 -0.000037 -0.000043 -0.027320 0.000002 28 C 0.000091 -0.000922 0.000092 0.000221 0.265920 -0.000001 29 H 0.000000 0.000007 0.000000 -0.000002 -0.031167 0.000000 30 H -0.000005 -0.000021 0.000000 -0.000001 -0.027910 0.000000 31 H 0.000000 0.000032 -0.000005 -0.000001 -0.027913 0.000000 32 C 0.000555 0.000247 -0.000002 0.260979 0.000166 -0.076401 33 H 0.000195 -0.000009 0.000000 -0.026715 0.000005 0.002979 34 H 0.000000 -0.000003 0.000000 -0.031540 -0.000002 0.000270 35 H -0.000055 0.000003 0.000000 -0.028178 -0.000005 0.000900 13 14 15 16 17 18 1 Mo 0.004536 0.001329 0.001269 -0.026787 0.003934 0.001078 2 C 0.000027 -0.000082 0.001544 0.000608 -0.000005 0.000000 3 O -0.000002 0.000002 0.000242 -0.000008 0.000000 0.000000 4 C -0.000001 0.000001 0.000000 0.000140 -0.000001 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000003 -0.000009 0.000003 -0.000899 0.000013 0.000033 7 O 0.000000 0.000000 0.000000 0.000059 0.000000 -0.000003 8 C 0.000138 0.001287 -0.000489 -0.000906 0.000013 -0.000014 9 O 0.000000 0.000197 -0.000054 0.000059 0.000000 0.000000 10 P -0.031547 -0.026714 -0.028177 0.236068 -0.030247 -0.026230 11 P -0.000002 0.000005 -0.000005 -0.003545 0.000063 0.000205 12 C 0.328587 0.340750 0.344150 -0.082193 0.000329 0.003252 13 H 0.501403 -0.017531 -0.016270 0.000465 0.001933 0.000001 14 H -0.017531 0.459174 -0.012624 0.000840 -0.000119 -0.000014 15 H -0.016270 -0.012624 0.443190 0.003044 0.000004 -0.000024 16 C 0.000465 0.000840 0.003044 5.793092 0.329698 0.338804 17 H 0.001933 -0.000119 0.000004 0.329698 0.485947 -0.016239 18 H 0.000001 -0.000014 -0.000024 0.338804 -0.016239 0.476041 19 H -0.000140 0.000415 -0.000004 0.338815 -0.016242 -0.015718 20 C 0.000000 0.000000 0.000000 -0.000669 0.000037 -0.000221 21 H 0.000000 0.000000 0.000000 0.000025 0.000000 -0.000019 22 H 0.000000 0.000000 0.000000 -0.000017 0.000000 0.000006 23 H 0.000000 0.000000 0.000000 0.001552 0.000014 0.003402 24 C 0.000001 -0.000010 0.000001 -0.000642 0.000038 -0.000197 25 H 0.000000 0.000000 0.000000 -0.000018 0.000000 -0.000001 26 H 0.000000 -0.000001 0.000000 0.000023 0.000000 0.000002 27 H 0.000000 -0.000001 0.000000 0.001599 0.000014 -0.000104 28 C 0.000000 0.000000 0.000000 -0.000026 0.000000 0.000003 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000267 0.002979 0.000901 -0.082166 0.000328 0.000962 33 H 0.000005 -0.000024 -0.000009 0.000845 -0.000120 0.000414 34 H 0.001833 0.000005 -0.000111 0.000454 0.001936 -0.000139 35 H -0.000111 -0.000009 0.000315 0.003045 0.000004 -0.000004 19 20 21 22 23 24 1 Mo 0.001081 -0.030079 0.001152 0.004132 0.001525 -0.030107 2 C 0.000000 0.000181 0.000000 -0.000001 0.000001 0.000181 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000382 0.000018 -0.000006 -0.000012 0.000384 5 O 0.000000 0.000004 -0.000001 0.000000 0.000000 0.000003 6 C -0.000014 -0.002411 0.001349 0.000132 -0.000250 0.000187 7 O 0.000000 0.000166 0.000401 -0.000001 -0.000038 -0.000001 8 C 0.000034 0.000187 -0.000010 -0.000001 0.000003 -0.002409 9 O -0.000003 -0.000001 0.000000 0.000000 0.000000 0.000160 10 P -0.026240 -0.001491 -0.000023 0.000032 -0.000037 -0.001506 11 P 0.000198 0.249061 -0.026912 -0.031164 -0.027304 0.249007 12 C 0.000963 -0.000012 0.000000 0.000000 0.000002 -0.000048 13 H -0.000140 0.000000 0.000000 0.000000 0.000000 0.000001 14 H 0.000415 0.000000 0.000000 0.000000 0.000000 -0.000010 15 H -0.000004 0.000000 0.000000 0.000000 0.000000 0.000001 16 C 0.338815 -0.000669 0.000025 -0.000017 0.001552 -0.000642 17 H -0.016242 0.000037 0.000000 0.000000 0.000014 0.000038 18 H -0.015718 -0.000221 -0.000019 0.000006 0.003402 -0.000197 19 H 0.475962 -0.000187 0.000002 -0.000001 -0.000102 -0.000231 20 C -0.000187 5.771835 0.343128 0.329243 0.337042 -0.079316 21 H 0.000002 0.343128 0.449537 -0.016448 -0.014103 0.003061 22 H -0.000001 0.329243 -0.016448 0.494987 -0.017138 0.000296 23 H -0.000102 0.337042 -0.014103 -0.017138 0.478439 0.000534 24 C -0.000231 -0.079316 0.003061 0.000296 0.000534 5.772131 25 H 0.000006 0.000293 -0.000002 0.001793 -0.000107 0.329206 26 H -0.000019 0.003060 -0.000022 -0.000002 -0.000006 0.343118 27 H 0.003406 0.000541 -0.000006 -0.000108 0.000364 0.337022 28 C 0.000003 -0.079387 0.000743 0.000774 0.003142 -0.079402 29 H 0.000000 0.000342 -0.000087 0.001832 0.000005 0.000335 30 H 0.000000 0.000867 0.000374 -0.000126 -0.000012 0.003110 31 H 0.000000 0.003109 -0.000010 0.000008 -0.000025 0.000871 32 C 0.003252 -0.000048 -0.000003 0.000000 0.000002 -0.000012 33 H -0.000014 -0.000010 -0.000001 0.000000 -0.000001 0.000000 34 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 35 H -0.000024 0.000001 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 Mo 0.004135 0.001158 0.001519 -0.032957 0.004044 0.001541 2 C -0.000001 0.000000 0.000001 0.000226 -0.000001 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.000006 0.000018 -0.000012 -0.000647 0.000254 0.000181 5 O 0.000000 -0.000001 0.000000 0.001858 0.000002 -0.000244 6 C -0.000001 -0.000010 0.000003 -0.000917 0.000007 0.000031 7 O 0.000000 0.000000 0.000000 0.000091 0.000000 -0.000005 8 C 0.000131 0.001350 -0.000249 -0.000922 0.000007 -0.000021 9 O -0.000001 0.000402 -0.000037 0.000092 0.000000 0.000000 10 P 0.000032 -0.000022 -0.000043 0.000221 -0.000002 -0.000001 11 P -0.031160 -0.026907 -0.027320 0.265920 -0.031167 -0.027910 12 C 0.000000 -0.000003 0.000002 -0.000001 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C -0.000018 0.000023 0.001599 -0.000026 0.000000 0.000000 17 H 0.000000 0.000000 0.000014 0.000000 0.000000 0.000000 18 H -0.000001 0.000002 -0.000104 0.000003 0.000000 0.000000 19 H 0.000006 -0.000019 0.003406 0.000003 0.000000 0.000000 20 C 0.000293 0.003060 0.000541 -0.079387 0.000342 0.000867 21 H -0.000002 -0.000022 -0.000006 0.000743 -0.000087 0.000374 22 H 0.001793 -0.000002 -0.000108 0.000774 0.001832 -0.000126 23 H -0.000107 -0.000006 0.000364 0.003142 0.000005 -0.000012 24 C 0.329206 0.343118 0.337022 -0.079402 0.000335 0.003110 25 H 0.494994 -0.016438 -0.017135 0.000778 0.001833 0.000008 26 H -0.016438 0.449551 -0.014103 0.000740 -0.000087 -0.000011 27 H -0.017135 -0.014103 0.478314 0.003141 0.000004 -0.000025 28 C 0.000778 0.000740 0.003141 5.744682 0.326449 0.343443 29 H 0.001833 -0.000087 0.000004 0.326449 0.505436 -0.017132 30 H 0.000008 -0.000011 -0.000025 0.343443 -0.017132 0.450929 31 H -0.000127 0.000374 -0.000012 0.343433 -0.017135 -0.012467 32 C 0.000000 0.000000 0.000002 -0.000001 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 1 Mo 0.001547 -0.037736 0.001324 0.004534 0.001275 2 C 0.000000 -0.001348 -0.000081 0.000026 0.001533 3 O 0.000000 0.000160 0.000002 -0.000002 0.000238 4 C 0.000170 0.000225 0.000001 -0.000001 0.000000 5 O -0.000247 0.000000 0.000000 0.000000 0.000000 6 C -0.000021 -0.001946 0.001285 0.000139 -0.000491 7 O 0.000000 0.000555 0.000195 0.000000 -0.000055 8 C 0.000032 0.000247 -0.000009 -0.000003 0.000003 9 O -0.000005 -0.000002 0.000000 0.000000 0.000000 10 P -0.000001 0.260979 -0.026715 -0.031540 -0.028178 11 P -0.027913 0.000166 0.000005 -0.000002 -0.000005 12 C 0.000000 -0.076401 0.002979 0.000270 0.000900 13 H 0.000000 0.000267 0.000005 0.001833 -0.000111 14 H 0.000000 0.002979 -0.000024 0.000005 -0.000009 15 H 0.000000 0.000901 -0.000009 -0.000111 0.000315 16 C 0.000000 -0.082166 0.000845 0.000454 0.003045 17 H 0.000000 0.000328 -0.000120 0.001936 0.000004 18 H 0.000000 0.000962 0.000414 -0.000139 -0.000004 19 H 0.000000 0.003252 -0.000014 0.000000 -0.000024 20 C 0.003109 -0.000048 -0.000010 0.000001 0.000001 21 H -0.000010 -0.000003 -0.000001 0.000000 0.000000 22 H 0.000008 0.000000 0.000000 0.000000 0.000000 23 H -0.000025 0.000002 -0.000001 0.000000 0.000000 24 C 0.000871 -0.000012 0.000000 0.000000 0.000000 25 H -0.000127 0.000000 0.000000 0.000000 0.000000 26 H 0.000374 0.000000 0.000000 0.000000 0.000000 27 H -0.000012 0.000002 0.000000 0.000000 0.000000 28 C 0.343433 -0.000001 0.000000 0.000000 0.000000 29 H -0.017135 0.000000 0.000000 0.000000 0.000000 30 H -0.012467 0.000000 0.000000 0.000000 0.000000 31 H 0.450999 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 5.755947 0.340751 0.328595 0.344144 33 H 0.000000 0.340751 0.459226 -0.017537 -0.012629 34 H 0.000000 0.328595 -0.017537 0.501381 -0.016263 35 H 0.000000 0.344144 -0.012629 -0.016263 0.443214 Mulliken atomic charges: 1 1 Mo 0.165754 2 C -0.033931 3 O -0.181463 4 C -0.033372 5 O -0.178263 6 C -0.006031 7 O -0.172132 8 C -0.006009 9 O -0.172146 10 P 0.649879 11 P 0.660492 12 C -0.840784 13 H 0.226413 14 H 0.250153 15 H 0.263106 16 C -0.851359 17 H 0.238671 18 H 0.234727 19 H 0.234804 20 C -0.845649 21 H 0.257860 22 H 0.231778 23 H 0.233109 24 C -0.845766 25 H 0.231787 26 H 0.257837 27 H 0.233222 28 C -0.841479 29 H 0.225060 30 H 0.257471 31 H 0.257421 32 C -0.840798 33 H 0.250116 34 H 0.226426 35 H 0.263097 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.165754 2 C -0.033931 3 O -0.181463 4 C -0.033372 5 O -0.178263 6 C -0.006031 7 O -0.172132 8 C -0.006009 9 O -0.172146 10 P 0.649879 11 P 0.660492 12 C -0.101112 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.143157 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 C -0.122902 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C -0.122921 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 C -0.101528 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 C -0.101158 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Mo -2.028992 2 C 1.185610 3 O -0.944631 4 C 1.203760 5 O -0.949127 6 C 1.228529 7 O -0.896430 8 C 1.228504 9 O -0.896421 10 P 0.900025 11 P 0.886441 12 C -0.211456 13 H -0.010120 14 H 0.041679 15 H 0.045575 16 C -0.235744 17 H -0.019160 18 H 0.029632 19 H 0.029687 20 C -0.215057 21 H 0.044986 22 H -0.013144 23 H 0.022403 24 C -0.215154 25 H -0.013163 26 H 0.044999 27 H 0.022452 28 C -0.198947 29 H -0.015862 30 H 0.041780 31 H 0.041720 32 C -0.211439 33 H 0.041658 34 H -0.010119 35 H 0.045524 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.028992 2 C 1.185610 3 O -0.944631 4 C 1.203760 5 O -0.949127 6 C 1.228529 7 O -0.896430 8 C 1.228504 9 O -0.896421 10 P 0.900025 11 P 0.886441 12 C -0.134322 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.195584 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 C -0.160812 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C -0.160866 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 C -0.131309 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 C -0.134377 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4977.3306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1644 Y= 8.8724 Z= 0.0009 Tot= 8.8739 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.7958 YY= -139.7552 ZZ= -144.5876 XY= -0.3229 XZ= 0.0001 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.9171 YY= -5.0423 ZZ= -9.8748 XY= -0.3229 XZ= 0.0001 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5621 YYY= 35.0143 ZZZ= -0.0102 XYY= -1.9703 XXY= 45.5846 XXZ= 0.0067 XZZ= 0.4468 YZZ= 2.4596 YYZ= 0.0091 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3046.4978 YYYY= -2457.9421 ZZZZ= -1791.4183 XXXY= -5.7376 XXXZ= -0.0003 YYYX= 5.4108 YYYZ= 0.0233 ZZZX= -0.0080 ZZZY= 0.0101 XXYY= -965.6565 XXZZ= -764.3224 YYZZ= -635.0903 XXYZ= -0.0164 YYXZ= 0.0118 ZZXY= -2.1404 N-N= 1.241259391681D+03 E-N=-4.261096179909D+03 KE= 7.159213675216D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21338 29.12428 2 (A)--O -19.21337 29.12429 3 (A)--O -19.19175 29.12438 4 (A)--O -19.19157 29.12436 5 (A)--O -10.30099 15.96779 6 (A)--O -10.30098 15.96838 7 (A)--O -10.28610 15.96781 8 (A)--O -10.28595 15.96785 9 (A)--O -10.20885 15.96384 10 (A)--O -10.20457 15.96344 11 (A)--O -10.20456 15.96412 12 (A)--O -10.19969 15.96354 13 (A)--O -10.19968 15.96400 14 (A)--O -10.19887 15.96374 15 (A)--O -2.44391 1.18092 16 (A)--O -1.47341 1.79444 17 (A)--O -1.46854 1.80197 18 (A)--O -1.46840 1.80198 19 (A)--O -1.12693 2.82074 20 (A)--O -1.12620 2.82264 21 (A)--O -1.10464 2.81055 22 (A)--O -1.10398 2.81529 23 (A)--O -0.79099 0.91965 24 (A)--O -0.78889 0.93385 25 (A)--O -0.71966 1.29636 26 (A)--O -0.71860 1.30232 27 (A)--O -0.71413 1.30781 28 (A)--O -0.71367 1.30326 29 (A)--O -0.57515 1.02936 30 (A)--O -0.56708 0.83810 31 (A)--O -0.55477 1.96305 32 (A)--O -0.53678 2.52462 33 (A)--O -0.53073 2.33767 34 (A)--O -0.52442 2.43481 35 (A)--O -0.47024 0.95284 36 (A)--O -0.46266 0.89872 37 (A)--O -0.45716 0.91884 38 (A)--O -0.45321 1.10631 39 (A)--O -0.45099 1.05569 40 (A)--O -0.45031 0.98407 41 (A)--O -0.44654 1.61520 42 (A)--O -0.44164 1.65042 43 (A)--O -0.44007 1.56499 44 (A)--O -0.43514 1.71586 45 (A)--O -0.43401 1.73932 46 (A)--O -0.43025 1.41090 47 (A)--O -0.42814 1.13708 48 (A)--O -0.42487 1.25925 49 (A)--O -0.42347 1.21760 50 (A)--O -0.42101 1.67642 51 (A)--O -0.41553 1.04759 52 (A)--O -0.41514 1.78835 53 (A)--O -0.41365 1.46465 54 (A)--O -0.41192 1.84289 55 (A)--O -0.40923 1.56464 56 (A)--O -0.40881 1.75231 57 (A)--O -0.40159 1.97498 58 (A)--O -0.37723 1.84391 59 (A)--O -0.36093 1.04159 60 (A)--O -0.35764 1.07483 61 (A)--O -0.35607 1.13916 62 (A)--O -0.35512 1.07275 63 (A)--O -0.29098 0.98351 64 (A)--O -0.28535 0.97343 65 (A)--O -0.21640 1.77571 66 (A)--O -0.21596 1.77583 67 (A)--O -0.20547 1.74982 68 (A)--V -0.05298 1.79955 69 (A)--V -0.05000 1.83235 70 (A)--V -0.01713 1.86525 71 (A)--V -0.01110 1.93177 72 (A)--V 0.00059 2.05268 73 (A)--V 0.00855 1.42335 74 (A)--V 0.02295 0.60020 75 (A)--V 0.02757 0.88915 76 (A)--V 0.02866 1.04658 77 (A)--V 0.04149 2.09152 78 (A)--V 0.04226 1.97693 79 (A)--V 0.05055 0.98486 80 (A)--V 0.05286 1.35114 81 (A)--V 0.05299 1.79897 82 (A)--V 0.05655 1.27291 83 (A)--V 0.06296 1.11452 84 (A)--V 0.06438 1.57085 85 (A)--V 0.06824 1.50885 86 (A)--V 0.08830 1.50420 87 (A)--V 0.09318 1.15111 88 (A)--V 0.12161 0.83261 89 (A)--V 0.12833 0.85700 90 (A)--V 0.13809 0.80804 91 (A)--V 0.14435 0.87173 92 (A)--V 0.14703 0.75310 93 (A)--V 0.16326 1.16784 94 (A)--V 0.16660 1.01045 95 (A)--V 0.17035 0.89459 96 (A)--V 0.17307 1.09622 97 (A)--V 0.18055 1.11118 98 (A)--V 0.18325 1.26738 99 (A)--V 0.19158 1.11080 100 (A)--V 0.19966 1.00231 101 (A)--V 0.20826 1.18147 102 (A)--V 0.21032 1.07526 103 (A)--V 0.21627 1.20967 104 (A)--V 0.22860 1.19580 105 (A)--V 0.24328 1.32991 106 (A)--V 0.24375 1.29411 107 (A)--V 0.24685 1.41945 108 (A)--V 0.25542 1.20594 109 (A)--V 0.25913 1.42282 110 (A)--V 0.26538 1.35953 111 (A)--V 0.26971 1.38879 112 (A)--V 0.28285 1.42446 113 (A)--V 0.28341 1.48797 114 (A)--V 0.30012 1.63437 115 (A)--V 0.30794 1.26922 116 (A)--V 0.30888 1.35127 117 (A)--V 0.31608 1.34550 118 (A)--V 0.32165 1.34530 119 (A)--V 0.32789 1.23663 120 (A)--V 0.32892 1.25815 121 (A)--V 0.34447 1.36245 122 (A)--V 0.34594 1.61823 123 (A)--V 0.35293 1.39099 124 (A)--V 0.36925 1.64690 125 (A)--V 0.37807 1.50012 126 (A)--V 0.38940 1.38567 127 (A)--V 0.40323 1.81854 128 (A)--V 0.41550 1.54635 129 (A)--V 0.42132 1.13554 130 (A)--V 0.42225 1.09199 131 (A)--V 0.42790 1.79801 132 (A)--V 0.43785 1.70372 133 (A)--V 0.44933 1.50639 134 (A)--V 0.47115 1.62309 135 (A)--V 0.49306 1.61667 136 (A)--V 0.50530 1.65742 137 (A)--V 0.50769 1.66516 138 (A)--V 0.52033 1.79356 139 (A)--V 0.55261 1.76725 140 (A)--V 0.56022 2.01984 141 (A)--V 0.56254 1.92139 142 (A)--V 0.58071 2.32245 143 (A)--V 0.58163 2.25909 144 (A)--V 0.59613 1.94564 145 (A)--V 0.62392 2.18696 146 (A)--V 0.63453 2.19694 147 (A)--V 0.65379 2.29328 148 (A)--V 0.66095 1.84393 149 (A)--V 0.67196 2.09186 150 (A)--V 0.69385 2.90094 151 (A)--V 0.69904 2.97936 152 (A)--V 0.70238 1.97719 153 (A)--V 0.70921 3.15485 154 (A)--V 0.73296 2.31064 155 (A)--V 0.73551 3.17603 156 (A)--V 0.80179 2.16100 157 (A)--V 0.80684 2.41275 158 (A)--V 0.82683 2.58537 159 (A)--V 0.82974 2.48225 160 (A)--V 0.85500 2.21893 161 (A)--V 0.88057 2.48509 162 (A)--V 0.88351 2.09044 163 (A)--V 0.89245 2.13099 164 (A)--V 0.93857 2.38564 165 (A)--V 0.94783 2.55654 166 (A)--V 0.95816 2.60608 167 (A)--V 0.97012 2.53942 168 (A)--V 0.97495 2.62934 169 (A)--V 1.03846 2.69342 170 (A)--V 1.06271 2.77209 171 (A)--V 1.06938 2.75511 172 (A)--V 1.07535 2.46060 173 (A)--V 1.08948 2.74329 174 (A)--V 1.10221 2.79237 175 (A)--V 1.10803 2.55049 176 (A)--V 1.10887 2.65802 177 (A)--V 1.11321 2.78458 178 (A)--V 1.14358 2.65683 179 (A)--V 1.14604 2.60988 180 (A)--V 1.15647 2.62408 181 (A)--V 1.16349 2.64379 182 (A)--V 1.17255 2.68368 183 (A)--V 1.17483 2.63053 184 (A)--V 1.18976 2.66553 185 (A)--V 1.20613 2.54920 186 (A)--V 1.22411 2.53824 187 (A)--V 1.23422 2.58076 188 (A)--V 1.25450 2.56352 189 (A)--V 1.30936 2.69770 190 (A)--V 1.31990 2.72263 191 (A)--V 1.34794 2.69853 192 (A)--V 1.35935 2.75442 193 (A)--V 1.37555 2.73171 194 (A)--V 1.72698 4.15420 195 (A)--V 1.82171 4.23754 196 (A)--V 1.86178 4.26251 197 (A)--V 1.86628 4.26398 198 (A)--V 13.62492 3.42701 199 (A)--V 16.36439 3.65166 200 (A)--V 18.96135 4.18668 Total kinetic energy from orbitals= 7.159213675216D+02 Exact polarizability: 224.318 -1.198 207.728 -0.001 -0.005 210.745 Approx polarizability: 372.202 -1.351 354.248 0.001 -0.031 483.407 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Cis Isomer Frequency Storage needed: 123910 in NPA, 161847 in NBO ( 395175605 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mo 1 S Cor( 4S) 1.97796 -2.29949 2 Mo 1 S Val( 5S) 0.40605 0.52837 3 Mo 1 S Ryd( 6S) 0.00313 10.66706 4 Mo 1 px Cor( 4p) 1.98972 -1.42339 5 Mo 1 px Val( 6p) 0.33707 0.26877 6 Mo 1 px Ryd( 5p) 0.00128 0.24417 7 Mo 1 py Cor( 4p) 1.99028 -1.42441 8 Mo 1 py Val( 5p) 0.34132 0.23339 9 Mo 1 py Ryd( 6p) 0.00149 0.38402 10 Mo 1 pz Cor( 4p) 1.99033 -1.42192 11 Mo 1 pz Val( 6p) 0.36609 0.18764 12 Mo 1 pz Ryd( 5p) 0.00137 0.17590 13 Mo 1 dxy Val( 4d) 1.07051 -0.15812 14 Mo 1 dxy Ryd( 5d) 0.00470 0.63934 15 Mo 1 dxz Val( 4d) 1.47490 -0.15056 16 Mo 1 dxz Ryd( 5d) 0.00195 0.57588 17 Mo 1 dyz Val( 4d) 1.46175 -0.14875 18 Mo 1 dyz Ryd( 5d) 0.00241 0.57797 19 Mo 1 dx2y2 Val( 4d) 1.52568 -0.15225 20 Mo 1 dx2y2 Ryd( 5d) 0.00301 0.55828 21 Mo 1 dz2 Val( 4d) 1.07849 -0.18003 22 Mo 1 dz2 Ryd( 5d) 0.00515 0.73388 23 C 2 S Cor( 1S) 1.99885 -10.14493 24 C 2 S Val( 2S) 1.11601 -0.28461 25 C 2 S Ryd( 3S) 0.02430 1.28695 26 C 2 px Val( 2p) 0.72975 -0.04149 27 C 2 px Ryd( 3p) 0.01206 0.71708 28 C 2 py Val( 2p) 0.73062 -0.04565 29 C 2 py Ryd( 3p) 0.01199 0.62114 30 C 2 pz Val( 2p) 0.64250 -0.09836 31 C 2 pz Ryd( 3p) 0.00404 0.42245 32 O 3 S Cor( 1S) 1.99983 -18.94444 33 O 3 S Val( 2S) 1.72168 -0.95019 34 O 3 S Ryd( 3S) 0.00142 2.24082 35 O 3 px Val( 2p) 1.60872 -0.33818 36 O 3 px Ryd( 3p) 0.00133 0.79196 37 O 3 py Val( 2p) 1.60444 -0.33392 38 O 3 py Ryd( 3p) 0.00125 0.78455 39 O 3 pz Val( 2p) 1.55310 -0.29588 40 O 3 pz Ryd( 3p) 0.00092 0.85594 41 C 4 S Cor( 1S) 1.99886 -10.14491 42 C 4 S Val( 2S) 1.11652 -0.28498 43 C 4 S Ryd( 3S) 0.02389 1.30025 44 C 4 px Val( 2p) 0.71497 -0.04937 45 C 4 px Ryd( 3p) 0.01114 0.70367 46 C 4 py Val( 2p) 0.74188 -0.03410 47 C 4 py Ryd( 3p) 0.01392 0.64397 48 C 4 pz Val( 2p) 0.64102 -0.09802 49 C 4 pz Ryd( 3p) 0.00413 0.42044 50 O 5 S Cor( 1S) 1.99983 -18.94396 51 O 5 S Val( 2S) 1.72157 -0.94978 52 O 5 S Ryd( 3S) 0.00147 2.21390 53 O 5 px Val( 2p) 1.60031 -0.33026 54 O 5 px Ryd( 3p) 0.00128 0.80586 55 O 5 py Val( 2p) 1.61057 -0.34109 56 O 5 py Ryd( 3p) 0.00120 0.77126 57 O 5 pz Val( 2p) 1.55197 -0.29546 58 O 5 pz Ryd( 3p) 0.00092 0.85779 59 C 6 S Cor( 1S) 1.99907 -10.15920 60 C 6 S Val( 2S) 1.16898 -0.31533 61 C 6 S Ryd( 3S) 0.02741 1.25499 62 C 6 px Val( 2p) 0.63109 -0.11025 63 C 6 px Ryd( 3p) 0.00337 0.44569 64 C 6 py Val( 2p) 0.62872 -0.10993 65 C 6 py Ryd( 3p) 0.00348 0.44785 66 C 6 pz Val( 2p) 0.79109 0.00877 67 C 6 pz Ryd( 3p) 0.01951 0.87230 68 O 7 S Cor( 1S) 1.99983 -18.96524 69 O 7 S Val( 2S) 1.72475 -0.97300 70 O 7 S Ryd( 3S) 0.00152 2.13494 71 O 7 px Val( 2p) 1.55106 -0.31636 72 O 7 px Ryd( 3p) 0.00095 0.83570 73 O 7 py Val( 2p) 1.54979 -0.31621 74 O 7 py Ryd( 3p) 0.00092 0.83553 75 O 7 pz Val( 2p) 1.64956 -0.39594 76 O 7 pz Ryd( 3p) 0.00118 0.72630 77 C 8 S Cor( 1S) 1.99907 -10.15921 78 C 8 S Val( 2S) 1.16899 -0.31533 79 C 8 S Ryd( 3S) 0.02742 1.25491 80 C 8 px Val( 2p) 0.63109 -0.11026 81 C 8 px Ryd( 3p) 0.00336 0.44562 82 C 8 py Val( 2p) 0.62872 -0.10994 83 C 8 py Ryd( 3p) 0.00347 0.44779 84 C 8 pz Val( 2p) 0.79109 0.00878 85 C 8 pz Ryd( 3p) 0.01951 0.87228 86 O 9 S Cor( 1S) 1.99983 -18.96524 87 O 9 S Val( 2S) 1.72475 -0.97301 88 O 9 S Ryd( 3S) 0.00152 2.13499 89 O 9 px Val( 2p) 1.55106 -0.31636 90 O 9 px Ryd( 3p) 0.00095 0.83570 91 O 9 py Val( 2p) 1.54979 -0.31622 92 O 9 py Ryd( 3p) 0.00092 0.83553 93 O 9 pz Val( 2p) 1.64955 -0.39593 94 O 9 pz Ryd( 3p) 0.00118 0.72625 95 P 10 S Val( 3S) 1.21941 -0.25902 96 P 10 S Ryd( 4S) 0.00185 16.04112 97 P 10 px Val( 3p) 1.01439 -0.10786 98 P 10 px Ryd( 4p) 0.00455 0.68497 99 P 10 py Val( 3p) 0.88290 -0.09974 100 P 10 py Ryd( 4p) 0.00355 0.70293 101 P 10 pz Val( 3p) 0.77414 -0.10299 102 P 10 pz Ryd( 4p) 0.00276 0.65219 103 P 11 S Val( 3S) 1.21958 -0.26022 104 P 11 S Ryd( 4S) 0.00182 16.05474 105 P 11 px Val( 3p) 0.99947 -0.10620 106 P 11 px Ryd( 4p) 0.00455 0.68096 107 P 11 py Val( 3p) 0.90602 -0.10252 108 P 11 py Ryd( 4p) 0.00376 0.67546 109 P 11 pz Val( 3p) 0.76500 -0.10094 110 P 11 pz Ryd( 4p) 0.00270 0.67559 111 C 12 S Cor( 1S) 1.99938 -10.07681 112 C 12 S Val( 2S) 1.18649 -0.32732 113 C 12 S Ryd( 3S) 0.00163 1.07091 114 C 12 px Val( 2p) 1.22971 -0.11509 115 C 12 px Ryd( 3p) 0.00199 0.34247 116 C 12 py Val( 2p) 1.27011 -0.10702 117 C 12 py Ryd( 3p) 0.00200 0.35418 118 C 12 pz Val( 2p) 1.22214 -0.11935 119 C 12 pz Ryd( 3p) 0.00327 0.31800 120 H 13 S Val( 1S) 0.76589 0.07603 121 H 13 S Ryd( 2S) 0.00143 0.84857 122 H 14 S Val( 1S) 0.75167 0.08457 123 H 14 S Ryd( 2S) 0.00073 0.88478 124 H 15 S Val( 1S) 0.74557 0.09148 125 H 15 S Ryd( 2S) 0.00065 0.88452 126 C 16 S Cor( 1S) 1.99936 -10.08578 127 C 16 S Val( 2S) 1.18631 -0.33656 128 C 16 S Ryd( 3S) 0.00151 1.07362 129 C 16 px Val( 2p) 1.26272 -0.11678 130 C 16 px Ryd( 3p) 0.00218 0.39827 131 C 16 py Val( 2p) 1.20163 -0.13622 132 C 16 py Ryd( 3p) 0.00299 0.29124 133 C 16 pz Val( 2p) 1.25856 -0.11403 134 C 16 pz Ryd( 3p) 0.00174 0.33220 135 H 17 S Val( 1S) 0.76122 0.07127 136 H 17 S Ryd( 2S) 0.00157 0.85010 137 H 18 S Val( 1S) 0.76151 0.06808 138 H 18 S Ryd( 2S) 0.00083 0.90327 139 H 19 S Val( 1S) 0.76147 0.06806 140 H 19 S Ryd( 2S) 0.00083 0.90316 141 C 20 S Cor( 1S) 1.99937 -10.08159 142 C 20 S Val( 2S) 1.18586 -0.33168 143 C 20 S Ryd( 3S) 0.00155 1.06374 144 C 20 px Val( 2p) 1.25748 -0.11041 145 C 20 px Ryd( 3p) 0.00161 0.35788 146 C 20 py Val( 2p) 1.23386 -0.11911 147 C 20 py Ryd( 3p) 0.00195 0.32395 148 C 20 pz Val( 2p) 1.22957 -0.12545 149 C 20 pz Ryd( 3p) 0.00328 0.30997 150 H 21 S Val( 1S) 0.74800 0.08382 151 H 21 S Ryd( 2S) 0.00075 0.87963 152 H 22 S Val( 1S) 0.76409 0.07246 153 H 22 S Ryd( 2S) 0.00148 0.84278 154 H 23 S Val( 1S) 0.76397 0.07082 155 H 23 S Ryd( 2S) 0.00079 0.92398 156 C 24 S Cor( 1S) 1.99937 -10.08159 157 C 24 S Val( 2S) 1.18584 -0.33167 158 C 24 S Ryd( 3S) 0.00155 1.06373 159 C 24 px Val( 2p) 1.25749 -0.11042 160 C 24 px Ryd( 3p) 0.00161 0.35785 161 C 24 py Val( 2p) 1.23370 -0.11914 162 C 24 py Ryd( 3p) 0.00195 0.32390 163 C 24 pz Val( 2p) 1.22970 -0.12541 164 C 24 pz Ryd( 3p) 0.00328 0.31002 165 H 25 S Val( 1S) 0.76409 0.07245 166 H 25 S Ryd( 2S) 0.00148 0.84273 167 H 26 S Val( 1S) 0.74802 0.08381 168 H 26 S Ryd( 2S) 0.00075 0.87971 169 H 27 S Val( 1S) 0.76399 0.07082 170 H 27 S Ryd( 2S) 0.00079 0.92460 171 C 28 S Cor( 1S) 1.99938 -10.07609 172 C 28 S Val( 2S) 1.18686 -0.32667 173 C 28 S Ryd( 3S) 0.00164 1.07698 174 C 28 px Val( 2p) 1.19113 -0.12156 175 C 28 px Ryd( 3p) 0.00263 0.33299 176 C 28 py Val( 2p) 1.25466 -0.10856 177 C 28 py Ryd( 3p) 0.00302 0.38445 178 C 28 pz Val( 2p) 1.27529 -0.10820 179 C 28 pz Ryd( 3p) 0.00187 0.33336 180 H 29 S Val( 1S) 0.76632 0.07740 181 H 29 S Ryd( 2S) 0.00140 0.86751 182 H 30 S Val( 1S) 0.74683 0.09047 183 H 30 S Ryd( 2S) 0.00064 0.86690 184 H 31 S Val( 1S) 0.74685 0.09045 185 H 31 S Ryd( 2S) 0.00064 0.86676 186 C 32 S Cor( 1S) 1.99938 -10.07682 187 C 32 S Val( 2S) 1.18649 -0.32733 188 C 32 S Ryd( 3S) 0.00163 1.07096 189 C 32 px Val( 2p) 1.22986 -0.11506 190 C 32 px Ryd( 3p) 0.00198 0.34259 191 C 32 py Val( 2p) 1.27013 -0.10703 192 C 32 py Ryd( 3p) 0.00200 0.35416 193 C 32 pz Val( 2p) 1.22198 -0.11940 194 C 32 pz Ryd( 3p) 0.00327 0.31795 195 H 33 S Val( 1S) 0.75168 0.08455 196 H 33 S Ryd( 2S) 0.00073 0.88468 197 H 34 S Val( 1S) 0.76588 0.07603 198 H 34 S Ryd( 2S) 0.00143 0.84865 199 H 35 S Val( 1S) 0.74557 0.09146 200 H 35 S Ryd( 2S) 0.00065 0.88432 [ 48 electrons found in the effective core potential] WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mo 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 4 WARNING: Population inversion found on atom Mo 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mo 1 -2.03463 35.94828 8.06186 0.02448 44.03463 C 2 0.72987 1.99885 3.21888 0.05240 5.27013 O 3 -0.49270 1.99983 6.48794 0.00493 8.49270 C 4 0.73366 1.99886 3.21440 0.05309 5.26634 O 5 -0.48912 1.99983 6.48442 0.00487 8.48912 C 6 0.72730 1.99907 3.21987 0.05377 5.27270 O 7 -0.47956 1.99983 6.47515 0.00458 8.47956 C 8 0.72730 1.99907 3.21987 0.05376 5.27270 O 9 -0.47957 1.99983 6.47516 0.00458 8.47957 P 10 1.09645 10.00000 3.89085 0.01270 13.90355 P 11 1.09709 10.00000 3.89007 0.01284 13.90291 C 12 -0.91672 1.99938 4.90846 0.00889 6.91672 H 13 0.23268 0.00000 0.76589 0.00143 0.76732 H 14 0.24760 0.00000 0.75167 0.00073 0.75240 H 15 0.25378 0.00000 0.74557 0.00065 0.74622 C 16 -0.91700 1.99936 4.90922 0.00842 6.91700 H 17 0.23721 0.00000 0.76122 0.00157 0.76279 H 18 0.23767 0.00000 0.76151 0.00083 0.76233 H 19 0.23770 0.00000 0.76147 0.00083 0.76230 C 20 -0.91452 1.99937 4.90676 0.00839 6.91452 H 21 0.25126 0.00000 0.74800 0.00075 0.74874 H 22 0.23442 0.00000 0.76409 0.00148 0.76558 H 23 0.23524 0.00000 0.76397 0.00079 0.76476 C 24 -0.91449 1.99937 4.90674 0.00839 6.91449 H 25 0.23442 0.00000 0.76409 0.00148 0.76558 H 26 0.25124 0.00000 0.74802 0.00075 0.74876 H 27 0.23522 0.00000 0.76399 0.00079 0.76478 C 28 -0.91647 1.99938 4.90794 0.00915 6.91647 H 29 0.23229 0.00000 0.76632 0.00140 0.76771 H 30 0.25253 0.00000 0.74683 0.00064 0.74747 H 31 0.25251 0.00000 0.74685 0.00064 0.74749 C 32 -0.91673 1.99938 4.90847 0.00889 6.91673 H 33 0.24759 0.00000 0.75168 0.00073 0.75241 H 34 0.23269 0.00000 0.76588 0.00143 0.76731 H 35 0.25378 0.00000 0.74557 0.00065 0.74622 ======================================================================= * Total * 0.00000 83.93969 97.70866 0.35165 182.00000 Natural Population -------------------------------------------------------- Effective Core 48.00000 Core 35.93969 ( 99.8325% of 36) Valence 97.70866 ( 99.7027% of 98) Natural Minimal Basis 181.64835 ( 99.8068% of 182) Natural Rydberg Basis 0.35165 ( 0.1932% of 182) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mo 1 [core]5S( 0.41)4d( 6.61)5p( 0.34)5d( 0.02)6p( 0.70) C 2 [core]2S( 1.12)2p( 2.10)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.72)2p( 4.77) C 4 [core]2S( 1.12)2p( 2.10)3S( 0.02)3p( 0.03) O 5 [core]2S( 1.72)2p( 4.76) C 6 [core]2S( 1.17)2p( 2.05)3S( 0.03)3p( 0.03) O 7 [core]2S( 1.72)2p( 4.75) C 8 [core]2S( 1.17)2p( 2.05)3S( 0.03)3p( 0.03) O 9 [core]2S( 1.72)2p( 4.75) P 10 [core]3S( 1.22)3p( 2.67)4p( 0.01) P 11 [core]3S( 1.22)3p( 2.67)4p( 0.01) C 12 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 13 1S( 0.77) H 14 1S( 0.75) H 15 1S( 0.75) C 16 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 17 1S( 0.76) H 18 1S( 0.76) H 19 1S( 0.76) C 20 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 21 1S( 0.75) H 22 1S( 0.76) H 23 1S( 0.76) C 24 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 25 1S( 0.76) H 26 1S( 0.75) H 27 1S( 0.76) C 28 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 29 1S( 0.77) H 30 1S( 0.75) H 31 1S( 0.75) C 32 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 33 1S( 0.75) H 34 1S( 0.77) H 35 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 179.12624 2.87376 18 42 0 7 5 14 0.27 2(2) 1.90 179.12624 2.87376 18 42 0 7 5 14 0.27 3(1) 1.80 179.12624 2.87376 18 42 0 7 3 14 0.27 4(2) 1.80 179.12624 2.87376 18 42 0 7 3 14 0.27 5(1) 1.70 179.05610 2.94390 18 42 0 7 3 10 0.26 6(2) 1.70 179.04976 2.95024 18 42 0 7 3 10 0.27 7(3) 1.70 179.05610 2.94390 18 42 0 7 3 10 0.26 8(1) 1.60 178.69774 3.30226 18 42 0 7 3 8 1.04 9(2) 1.60 178.85888 3.14112 18 42 0 7 3 10 1.05 10(3) 1.60 179.12624 2.87376 18 42 0 7 3 14 0.27 11(4) 1.60 178.69774 3.30226 18 42 0 7 3 8 1.04 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. 12(5) 1.60 178.61674 3.38326 18 42 0 7 3 8 1.05 13(6) 1.60 178.71818 3.28182 18 42 0 7 3 12 1.08 14(7) 1.60 178.71819 3.28181 18 42 0 7 3 12 1.08 15(8) 1.60 179.12624 2.87376 18 42 0 7 3 14 0.27 16(1) 1.50 176.22914 5.77086 18 36 0 13 0 8 1.08 17(2) 1.50 176.22914 5.77086 18 36 0 13 0 8 1.08 18(1) 1.60 179.12624 2.87376 18 42 0 7 3 14 0.27 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mo 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Effective Core 48.00000 Core 35.93961 ( 99.832% of 36) Valence Lewis 95.18662 ( 97.129% of 98) ================== ============================ Total Lewis 179.12624 ( 98.421% of 182) ----------------------------------------------------- Valence non-Lewis 2.66090 ( 1.462% of 182) Rydberg non-Lewis 0.21286 ( 0.117% of 182) ================== ============================ Total non-Lewis 2.87376 ( 1.579% of 182) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91255) BD ( 1)Mo 1 - C 2 ( 33.06%) 0.5750*Mo 1 s( 18.95%)p 2.04( 38.61%)d 2.24( 42.43%) -0.0019 0.4353 -0.0048 0.0013 -0.4736 -0.0004 0.0010 -0.4023 -0.0026 0.0000 0.0000 0.0000 0.5194 -0.0273 0.0000 0.0000 0.0000 0.0000 0.2578 -0.0013 -0.2949 0.0180 ( 66.94%) 0.8182* C 2 s( 68.29%)p 0.46( 31.71%) 0.0003 0.8252 -0.0440 0.3832 0.0288 0.4107 0.0266 0.0000 0.0000 2. (1.91022) BD ( 1)Mo 1 - C 4 ( 32.59%) 0.5709*Mo 1 s( 19.09%)p 2.10( 40.00%)d 2.14( 40.91%) -0.0019 0.4369 -0.0053 -0.0012 0.4516 0.0000 0.0013 -0.4428 -0.0014 0.0000 -0.0001 0.0000 -0.5424 0.0264 -0.0001 0.0000 0.0001 0.0000 0.1492 0.0011 -0.3028 0.0162 ( 67.41%) 0.8210* C 4 s( 68.33%)p 0.46( 31.67%) 0.0003 0.8255 -0.0437 -0.3488 -0.0273 0.4398 0.0291 0.0000 0.0000 3. (1.92631) BD ( 1)Mo 1 - C 6 ( 30.48%) 0.5521*Mo 1 s( 17.04%)p 2.56( 43.69%)d 2.30( 39.27%) -0.0031 0.4128 0.0038 0.0000 0.0054 -0.0001 0.0004 0.0237 -0.0018 0.0002 0.6604 0.0121 -0.0006 -0.0001 0.0253 -0.0016 0.2510 0.0007 0.0088 0.0008 0.5726 -0.0332 ( 69.52%) 0.8338* C 6 s( 69.42%)p 0.44( 30.58%) 0.0003 0.8320 -0.0436 -0.0094 -0.0007 0.0155 -0.0020 -0.5516 -0.0359 4. (1.92632) BD ( 1)Mo 1 - C 8 ( 30.48%) 0.5521*Mo 1 s( 17.04%)p 2.56( 43.69%)d 2.30( 39.27%) -0.0031 0.4128 0.0038 0.0000 0.0054 -0.0001 0.0004 0.0238 -0.0018 -0.0002 -0.6604 -0.0121 -0.0006 -0.0001 -0.0252 0.0016 -0.2512 -0.0006 0.0087 0.0008 0.5725 -0.0333 ( 69.52%) 0.8338* C 8 s( 69.42%)p 0.44( 30.58%) 0.0003 0.8320 -0.0436 -0.0093 -0.0007 0.0153 -0.0020 0.5516 0.0359 5. (1.88295) BD ( 1)Mo 1 - P 10 ( 25.78%) 0.5077*Mo 1 s( 13.60%)p 4.02( 54.75%)d 2.33( 31.65%) -0.0032 0.3683 0.0199 0.0011 -0.5249 0.0123 -0.0001 0.5212 -0.0143 0.0000 0.0001 0.0000 -0.4552 0.0358 0.0000 0.0000 0.0001 0.0000 -0.1722 -0.0012 -0.2788 0.0241 ( 74.22%) 0.8615* P 10 s( 38.15%)p 1.62( 61.85%) 0.6174 -0.0195 0.6258 -0.0336 -0.4743 0.0282 -0.0001 0.0000 6. (1.88492) BD ( 1)Mo 1 - P 11 ( 26.07%) 0.5105*Mo 1 s( 13.84%)p 3.84( 53.20%)d 2.38( 32.96%) -0.0031 0.3716 0.0186 -0.0010 0.5415 -0.0136 0.0000 0.4883 -0.0128 0.0000 0.0000 0.0000 0.4697 -0.0354 0.0001 0.0000 0.0001 0.0000 -0.1532 -0.0027 -0.2893 0.0231 ( 73.93%) 0.8599* P 11 s( 38.06%)p 1.63( 61.94%) 0.6166 -0.0195 -0.6127 0.0330 -0.4919 0.0288 -0.0001 0.0000 7. (1.99776) BD ( 1) C 2 - O 3 ( 30.13%) 0.5489* C 2 s( 33.26%)p 2.01( 66.74%) -0.0003 0.5554 0.1552 -0.4743 0.0452 -0.6624 0.0396 -0.0001 0.0000 ( 69.87%) 0.8359* O 3 s( 42.23%)p 1.37( 57.77%) 0.0000 0.6494 0.0220 0.6443 -0.0189 0.4024 -0.0185 -0.0002 0.0000 8. (1.99617) BD ( 2) C 2 - O 3 ( 24.40%) 0.4939* C 2 s( 0.40%)p99.99( 99.60%) -0.0001 0.0587 0.0226 -0.7846 -0.0152 0.6164 0.0188 0.0002 0.0000 ( 75.60%) 0.8695* O 3 s( 0.98%)p99.99( 99.02%) 0.0000 0.0989 0.0036 -0.5972 -0.0039 0.7959 -0.0014 0.0002 0.0000 9. (1.99567) BD ( 3) C 2 - O 3 ( 24.64%) 0.4964* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.9998 0.0196 ( 75.36%) 0.8681* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 0.0007 10. (1.99770) BD ( 1) C 4 - O 5 ( 30.13%) 0.5489* C 4 s( 33.18%)p 2.01( 66.82%) 0.0003 -0.5550 -0.1541 -0.4198 0.0400 0.6989 -0.0436 0.0000 0.0000 ( 69.87%) 0.8359* O 5 s( 42.41%)p 1.36( 57.59%) 0.0000 -0.6508 -0.0223 0.5963 -0.0176 -0.4687 0.0203 -0.0001 0.0000 11. (1.99619) BD ( 2) C 4 - O 5 ( 24.43%) 0.4943* C 4 s( 0.39%)p99.99( 99.61%) 0.0000 0.0588 0.0222 0.8316 0.0165 0.5513 0.0180 0.0003 0.0000 ( 75.57%) 0.8693* O 5 s( 0.85%)p99.99( 99.15%) 0.0000 0.0922 0.0030 0.6757 0.0039 0.7313 -0.0013 0.0003 0.0000 12. (1.99599) BD ( 3) C 4 - O 5 ( 24.67%) 0.4967* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.9998 0.0194 ( 75.33%) 0.8679* O 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0003 0.0000 1.0000 0.0009 13. (1.99793) BD ( 1) C 6 - O 7 ( 29.88%) 0.5466* C 6 s( 32.94%)p 2.04( 67.06%) -0.0002 0.5480 0.1705 0.0154 -0.0015 -0.0181 0.0004 0.8163 -0.0602 ( 70.12%) 0.8374* O 7 s( 43.44%)p 1.30( 56.56%) 0.0000 0.6587 0.0232 -0.0170 0.0006 -0.0543 0.0008 -0.7495 0.0256 14. (1.99466) BD ( 2) C 6 - O 7 ( 24.54%) 0.4954* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0014 0.9518 0.0160 -0.3052 -0.0040 -0.0245 -0.0009 ( 75.46%) 0.8687* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0063 -0.0001 0.9524 0.0016 -0.3048 -0.0005 -0.0051 -0.0003 15. (1.99442) BD ( 3) C 6 - O 7 ( 24.58%) 0.4957* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0028 0.0034 0.3057 0.0052 0.9519 0.0137 0.0168 0.0039 ( 75.42%) 0.8685* O 7 s( 0.05%)p99.99( 99.95%) 0.0000 0.0221 0.0010 0.3042 0.0006 0.9507 0.0015 -0.0563 0.0007 16. (1.99793) BD ( 1) C 8 - O 9 ( 29.88%) 0.5466* C 8 s( 32.94%)p 2.04( 67.06%) -0.0002 0.5480 0.1706 0.0153 -0.0015 -0.0177 0.0004 -0.8163 0.0602 ( 70.12%) 0.8374* O 9 s( 43.44%)p 1.30( 56.56%) 0.0000 0.6587 0.0232 -0.0169 0.0006 -0.0543 0.0008 0.7495 -0.0256 17. (1.99466) BD ( 2) C 8 - O 9 ( 24.54%) 0.4954* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0014 0.9517 0.0160 -0.3057 -0.0040 0.0243 0.0009 ( 75.46%) 0.8687* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0063 -0.0001 0.9522 0.0016 -0.3053 -0.0005 0.0049 0.0003 18. (1.99442) BD ( 3) C 8 - O 9 ( 24.58%) 0.4957* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0028 0.0034 0.3061 0.0052 0.9517 0.0137 -0.0164 -0.0039 ( 75.42%) 0.8685* O 9 s( 0.05%)p99.99( 99.95%) 0.0000 0.0220 0.0010 0.3046 0.0006 0.9505 0.0015 0.0564 -0.0007 19. (1.98130) BD ( 1) P 10 - C 12 ( 40.86%) 0.6392* P 10 s( 20.61%)p 3.85( 79.39%) 0.4538 0.0144 -0.5314 -0.0088 -0.1104 -0.0029 -0.7062 -0.0194 ( 59.14%) 0.7690* C 12 s( 24.25%)p 3.12( 75.75%) 0.0003 0.4921 -0.0181 0.5470 0.0160 0.0806 0.0009 0.6718 0.0182 20. (1.98134) BD ( 1) P 10 - C 16 ( 40.10%) 0.6333* P 10 s( 20.62%)p 3.85( 79.38%) 0.4537 0.0189 0.2091 0.0151 0.8657 0.0205 -0.0011 0.0000 ( 59.90%) 0.7739* C 16 s( 24.56%)p 3.07( 75.44%) 0.0003 0.4952 -0.0182 -0.1386 -0.0102 -0.8571 -0.0229 0.0011 0.0000 21. (1.98130) BD ( 1) P 10 - C 32 ( 40.86%) 0.6392* P 10 s( 20.62%)p 3.85( 79.38%) 0.4538 0.0144 -0.5301 -0.0087 -0.1090 -0.0028 0.7074 0.0194 ( 59.14%) 0.7690* C 32 s( 24.25%)p 3.12( 75.75%) 0.0003 0.4921 -0.0181 0.5457 0.0160 0.0793 0.0009 -0.6729 -0.0182 22. (1.98155) BD ( 1) P 11 - C 20 ( 40.44%) 0.6359* P 11 s( 20.55%)p 3.87( 79.45%) 0.4530 0.0167 0.0208 -0.0053 0.5415 0.0117 0.7074 0.0190 ( 59.56%) 0.7717* C 20 s( 24.41%)p 3.10( 75.59%) 0.0003 0.4937 -0.0181 -0.0681 -0.0007 -0.5427 -0.0146 -0.6754 -0.0201 23. (1.98155) BD ( 1) P 11 - C 24 ( 40.44%) 0.6359* P 11 s( 20.55%)p 3.87( 79.45%) 0.4530 0.0167 0.0199 -0.0054 0.5429 0.0117 -0.7063 -0.0190 ( 59.56%) 0.7717* C 24 s( 24.41%)p 3.10( 75.59%) 0.0003 0.4937 -0.0181 -0.0672 -0.0007 -0.5441 -0.0146 0.6744 0.0201 24. (1.98110) BD ( 1) P 11 - C 28 ( 41.00%) 0.6403* P 11 s( 20.84%)p 3.80( 79.16%) 0.4563 0.0143 0.7889 0.0170 -0.4109 -0.0132 -0.0009 0.0000 ( 59.00%) 0.7681* C 28 s( 24.21%)p 3.13( 75.79%) 0.0003 0.4917 -0.0181 -0.7929 -0.0217 0.3589 0.0075 0.0009 0.0000 25. (1.99375) BD ( 1) C 12 - H 13 ( 61.84%) 0.7864* C 12 s( 25.59%)p 2.91( 74.41%) 0.0000 0.5059 0.0060 -0.6466 0.0134 0.5638 0.0022 0.0877 0.0158 ( 38.16%) 0.6177* H 13 s(100.00%) 1.0000 0.0027 26. (1.98999) BD ( 1) C 12 - H 14 ( 62.37%) 0.7897* C 12 s( 24.98%)p 3.00( 75.02%) -0.0001 0.4997 0.0076 0.4295 0.0104 0.1577 0.0026 -0.7352 0.0166 ( 37.63%) 0.6134* H 14 s(100.00%) 1.0000 0.0006 27. (1.98981) BD ( 1) C 12 - H 15 ( 62.67%) 0.7916* C 12 s( 25.05%)p 2.99( 74.95%) -0.0001 0.5005 0.0070 -0.3133 0.0117 -0.8067 0.0038 -0.0153 0.0149 ( 37.33%) 0.6110* H 15 s(100.00%) 1.0000 0.0006 28. (1.99332) BD ( 1) C 16 - H 17 ( 62.09%) 0.7880* C 16 s( 25.63%)p 2.90( 74.37%) 0.0000 -0.5062 -0.0047 0.7556 0.0042 -0.4152 0.0209 -0.0009 0.0000 ( 37.91%) 0.6157* H 17 s(100.00%) -1.0000 -0.0030 29. (1.99103) BD ( 1) C 16 - H 18 ( 61.90%) 0.7868* C 16 s( 24.85%)p 3.02( 75.15%) 0.0000 0.4984 0.0081 0.4539 -0.0020 0.2158 -0.0183 0.7061 -0.0039 ( 38.10%) 0.6173* H 18 s(100.00%) 1.0000 0.0005 30. (1.99102) BD ( 1) C 16 - H 19 ( 61.90%) 0.7868* C 16 s( 24.85%)p 3.02( 75.15%) 0.0000 0.4984 0.0080 0.4515 -0.0020 0.2144 -0.0182 -0.7081 0.0039 ( 38.10%) 0.6172* H 19 s(100.00%) 1.0000 0.0005 31. (1.99003) BD ( 1) C 20 - H 21 ( 62.55%) 0.7909* C 20 s( 25.05%)p 2.99( 74.95%) 0.0000 0.5005 0.0066 0.0367 -0.0005 -0.4600 -0.0102 0.7323 -0.0152 ( 37.45%) 0.6119* H 21 s(100.00%) 1.0000 0.0006 32. (1.99360) BD ( 1) C 20 - H 22 ( 61.94%) 0.7870* C 20 s( 25.60%)p 2.91( 74.40%) 0.0000 0.5060 0.0051 0.7145 -0.0026 0.4754 -0.0126 -0.0836 -0.0158 ( 38.06%) 0.6169* H 22 s(100.00%) 1.0000 0.0028 33. (1.99082) BD ( 1) C 20 - H 23 ( 61.77%) 0.7859* C 20 s( 24.81%)p 3.03( 75.19%) 0.0000 -0.4980 -0.0090 0.6953 -0.0016 -0.5174 0.0127 -0.0189 0.0151 ( 38.23%) 0.6183* H 23 s(100.00%) -1.0000 -0.0004 34. (1.99360) BD ( 1) C 24 - H 25 ( 61.94%) 0.7870* C 24 s( 25.60%)p 2.91( 74.40%) 0.0000 0.5060 0.0051 0.7150 -0.0026 0.4748 -0.0126 0.0833 0.0157 ( 38.06%) 0.6169* H 25 s(100.00%) 1.0000 0.0028 35. (1.99003) BD ( 1) C 24 - H 26 ( 62.55%) 0.7909* C 24 s( 25.05%)p 2.99( 74.95%) 0.0000 0.5005 0.0066 0.0352 -0.0004 -0.4584 -0.0102 -0.7333 0.0152 ( 37.45%) 0.6119* H 26 s(100.00%) 1.0000 0.0006 36. (1.99082) BD ( 1) C 24 - H 27 ( 61.77%) 0.7859* C 24 s( 24.81%)p 3.03( 75.19%) 0.0000 -0.4980 -0.0090 0.6950 -0.0016 -0.5178 0.0127 0.0166 -0.0150 ( 38.23%) 0.6183* H 27 s(100.00%) -1.0000 -0.0004 37. (1.99346) BD ( 1) C 28 - H 29 ( 61.82%) 0.7863* C 28 s( 25.59%)p 2.91( 74.41%) 0.0000 0.5059 0.0067 0.5962 -0.0191 0.6230 0.0103 0.0006 0.0000 ( 38.18%) 0.6179* H 29 s(100.00%) 1.0000 0.0027 38. (1.98961) BD ( 1) C 28 - H 30 ( 62.60%) 0.7912* C 28 s( 25.03%)p 2.99( 74.97%) 0.0000 0.5003 0.0069 0.0886 -0.0185 -0.4924 0.0084 0.7063 -0.0017 ( 37.40%) 0.6116* H 30 s(100.00%) 1.0000 0.0006 39. (1.98961) BD ( 1) C 28 - H 31 ( 62.60%) 0.7912* C 28 s( 25.03%)p 2.99( 74.97%) 0.0000 0.5003 0.0069 0.0879 -0.0185 -0.4904 0.0084 -0.7079 0.0018 ( 37.40%) 0.6116* H 31 s(100.00%) 1.0000 0.0006 40. (1.98998) BD ( 1) C 32 - H 33 ( 62.37%) 0.7897* C 32 s( 24.98%)p 3.00( 75.02%) -0.0001 0.4997 0.0076 0.4308 0.0104 0.1595 0.0026 0.7341 -0.0166 ( 37.63%) 0.6134* H 33 s(100.00%) 1.0000 0.0006 41. (1.99375) BD ( 1) C 32 - H 34 ( 61.84%) 0.7864* C 32 s( 25.59%)p 2.91( 74.41%) 0.0000 0.5059 0.0060 -0.6469 0.0134 0.5634 0.0022 -0.0877 -0.0159 ( 38.16%) 0.6177* H 34 s(100.00%) 1.0000 0.0027 42. (1.98981) BD ( 1) C 32 - H 35 ( 62.67%) 0.7916* C 32 s( 25.05%)p 2.99( 74.95%) -0.0001 0.5004 0.0070 -0.3130 0.0117 -0.8068 0.0037 0.0176 -0.0149 ( 37.33%) 0.6110* H 35 s(100.00%) 1.0000 0.0006 43. (1.97797) CR ( 1)Mo 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0065 0.0001 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0000 44. (1.98969) CR ( 2)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 1.0000 0.0023 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 45. (1.99018) CR ( 3)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0013 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0002 0.0000 46. (1.99033) CR ( 4)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99887) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0001 -0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 48. (1.99983) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 49. (1.99887) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0001 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 50. (1.99983) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 51. (1.99908) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 52. (1.99983) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 53. (1.99908) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 54. (1.99983) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 55. (1.99937) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 56. (1.99936) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 57. (1.99937) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 58. (1.99937) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 59. (1.99937) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 60. (1.99937) CR ( 1) C 32 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 61. (1.47576) LP ( 1)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 -0.0003 -0.0001 0.0000 0.9956 0.0250 -0.0906 -0.0019 0.0002 0.0000 -0.0001 0.0000 62. (1.36821) LP ( 2)Mo 1 s( 0.49%)p27.30( 13.25%)d99.99( 86.27%) 0.0000 0.0694 -0.0058 0.0000 -0.0509 -0.0002 0.0000 -0.3602 0.0122 0.0000 0.0001 0.0000 0.0644 0.0012 0.0002 0.0000 -0.0003 0.0000 -0.9257 -0.0335 -0.0209 -0.0109 63. (1.32722) LP ( 3)Mo 1 s( 0.00%)p 1.00( 12.73%)d 6.86( 87.27%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.3568 0.0019 0.0001 0.0000 0.0833 0.0020 0.9298 0.0347 -0.0003 0.0000 0.0002 0.0000 64. (1.97039) LP ( 1) O 3 s( 56.81%)p 0.76( 43.19%) -0.0004 0.7536 -0.0140 -0.4773 -0.0059 -0.4518 -0.0041 0.0000 0.0000 65. (1.97064) LP ( 1) O 5 s( 56.76%)p 0.76( 43.24%) -0.0004 0.7532 -0.0141 0.4329 0.0054 -0.4950 -0.0049 -0.0001 0.0000 66. (1.97274) LP ( 1) O 7 s( 56.53%)p 0.77( 43.47%) -0.0004 0.7518 -0.0147 0.0140 0.0002 0.0171 0.0012 0.6589 0.0072 67. (1.97274) LP ( 1) O 9 s( 56.54%)p 0.77( 43.46%) -0.0004 0.7518 -0.0147 0.0139 0.0002 0.0172 0.0013 -0.6589 -0.0072 68. (0.00299) RY*( 1)Mo 1 s( 97.40%)p 0.00( 0.37%)d 0.02( 2.23%) 0.0000 -0.0135 0.9868 0.0000 0.0010 0.0266 0.0000 -0.0251 -0.0485 0.0000 0.0000 0.0001 0.0003 0.0045 0.0000 0.0000 0.0000 0.0000 0.0070 -0.1488 0.0047 0.0082 69. (0.00140) RY*( 2)Mo 1 s( 2.07%)p 1.37( 2.84%)d45.91( 95.09%) 0.0000 0.0022 0.1439 0.0000 -0.0005 0.1657 0.0000 -0.0118 0.0280 0.0000 0.0000 -0.0002 0.0028 -0.0539 0.0000 0.0000 0.0000 -0.0003 -0.0292 0.9671 -0.0091 -0.1083 70. (0.00126) RY*( 3)Mo 1 s( 0.15%)p99.99( 89.19%)d71.84( 10.66%) 0.0000 0.0124 0.0365 0.0000 -0.0007 0.0533 0.0000 0.0192 0.9427 0.0000 0.0000 -0.0002 -0.0034 -0.0498 0.0000 -0.0002 0.0000 0.0009 0.0125 -0.0792 -0.0251 -0.3116 71. (0.00115) RY*( 4)Mo 1 s( 0.00%)p 1.00( 96.75%)d 0.03( 3.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0001 0.0000 -0.0132 0.9835 0.0000 0.0001 0.0007 -0.0519 -0.0135 0.1722 0.0000 0.0003 -0.0001 -0.0008 72. (0.00109) RY*( 5)Mo 1 s( 0.28%)p99.99( 95.18%)d16.27( 4.54%) 0.0000 0.0000 0.0528 0.0000 -0.0120 -0.9739 0.0000 -0.0016 0.0567 0.0000 0.0000 -0.0009 -0.0031 0.1326 0.0000 -0.0017 0.0000 0.0000 -0.0033 0.1590 -0.0032 -0.0502 73. (0.00102) RY*( 6)Mo 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0005 0.0000 0.0024 0.0497 0.0000 -0.0003 -0.0250 0.9983 0.0002 0.0177 0.0000 0.0004 0.0000 0.0004 74. (0.00085) RY*( 7)Mo 1 s( 0.05%)p99.99( 10.37%)d99.99( 89.58%) 0.0000 0.0001 0.0222 0.0000 0.0012 -0.0077 0.0000 -0.0074 0.3219 0.0000 -0.0001 0.0014 0.0026 0.0386 0.0000 -0.0005 0.0001 -0.0040 -0.0087 0.0962 0.0557 0.9391 75. (0.00078) RY*( 8)Mo 1 s( 0.00%)p 1.00( 3.01%)d32.20( 96.99%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0005 0.0000 0.0140 -0.1730 0.0000 0.0004 -0.0007 -0.0088 -0.0309 0.9843 -0.0001 0.0007 0.0002 0.0041 76. (0.00050) RY*( 9)Mo 1 s( 0.00%)p 1.00( 2.12%)d46.09( 97.88%) 0.0000 -0.0012 0.0028 0.0000 -0.0149 -0.1420 0.0000 -0.0007 -0.0291 0.0000 0.0000 -0.0001 -0.0625 -0.9857 0.0000 -0.0006 0.0000 0.0003 -0.0048 -0.0244 0.0037 0.0517 77. (0.02034) RY*( 1) C 2 s( 25.99%)p 2.85( 74.01%) 0.0000 -0.0836 0.5029 0.0698 0.6096 0.0752 0.5983 0.0000 -0.0001 78. (0.00459) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -0.0011 0.0000 0.0008 0.0196 -0.9998 79. (0.00407) RY*( 3) C 2 s( 0.40%)p99.99( 99.60%) 0.0000 -0.0023 0.0631 -0.0113 0.6709 0.0226 -0.7384 0.0000 -0.0013 80. (0.00322) RY*( 4) C 2 s( 71.67%)p 0.40( 28.33%) 0.0000 -0.0107 0.8465 0.0872 -0.4185 0.0800 -0.3068 0.0000 0.0004 81. (0.00129) RY*( 1) O 3 s( 0.52%)p99.99( 99.48%) 0.0000 0.0010 0.0720 -0.0029 0.7043 -0.0003 -0.7062 0.0000 -0.0002 82. (0.00091) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 -0.0007 1.0000 83. (0.00033) RY*( 3) O 3 s( 96.05%)p 0.04( 3.95%) 0.0000 -0.0084 0.9800 -0.0203 -0.1800 -0.0197 -0.0795 0.0000 -0.0001 84. (0.00016) RY*( 4) O 3 s( 3.42%)p28.24( 96.58%) 0.0000 0.0217 0.1836 0.0079 0.6864 0.0070 0.7032 0.0000 -0.0001 85. (0.02022) RY*( 1) C 4 s( 25.55%)p 2.91( 74.45%) 0.0000 -0.0834 0.4986 -0.0628 -0.5486 0.0785 0.6583 0.0000 0.0001 86. (0.00510) RY*( 2) C 4 s( 0.11%)p99.99( 99.89%) 0.0000 0.0017 0.0332 -0.0228 0.7801 -0.0108 0.6243 0.0000 -0.0021 87. (0.00467) RY*( 3) C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0016 0.0000 0.0013 -0.0194 0.9998 88. (0.00314) RY*( 4) C 4 s( 72.43%)p 0.38( 27.57%) 0.0000 -0.0109 0.8510 -0.0779 0.2964 0.0892 -0.4169 0.0000 0.0001 89. (0.00116) RY*( 1) O 5 s( 1.06%)p92.94( 98.94%) 0.0000 0.0008 0.1032 0.0034 -0.7639 -0.0007 -0.6370 0.0000 -0.0003 90. (0.00091) RY*( 2) O 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0002 -0.0009 1.0000 91. (0.00034) RY*( 3) O 5 s( 96.39%)p 0.04( 3.61%) 0.0000 -0.0079 0.9817 0.0186 0.1794 -0.0213 -0.0561 0.0000 0.0000 92. (0.00016) RY*( 4) O 5 s( 2.53%)p38.46( 97.47%) 0.0000 0.0223 0.1576 -0.0077 -0.6196 0.0084 0.7686 0.0000 0.0000 93. (0.02037) RY*( 1) C 6 s( 29.27%)p 2.42( 70.73%) 0.0000 -0.0849 0.5343 -0.0014 -0.0207 0.0037 0.0065 -0.1160 -0.8327 94. (0.00378) RY*( 2) C 6 s( 2.41%)p40.46( 97.59%) 0.0000 -0.0046 0.1552 0.0009 -0.0567 0.0136 -0.9811 -0.0215 0.0969 95. (0.00364) RY*( 3) C 6 s( 0.56%)p99.99( 99.44%) 0.0000 -0.0010 0.0751 0.0164 -0.9912 -0.0013 0.0768 -0.0117 0.0751 96. (0.00316) RY*( 4) C 6 s( 65.39%)p 0.53( 34.61%) 0.0000 -0.0136 0.8086 -0.0042 0.1169 -0.0049 0.1767 -0.1202 0.5354 97. (0.00093) RY*( 1) O 7 s( 0.23%)p99.99( 99.77%) 0.0000 0.0004 0.0484 -0.0015 0.8886 0.0006 -0.4558 0.0015 -0.0183 98. (0.00089) RY*( 2) O 7 s( 0.38%)p99.99( 99.62%) 0.0000 0.0006 0.0618 0.0008 -0.4576 0.0014 -0.8865 0.0021 0.0297 99. (0.00032) RY*( 3) O 7 s( 96.03%)p 0.04( 3.97%) 0.0000 -0.0083 0.9799 0.0005 -0.0091 0.0004 0.0792 0.0292 0.1804 100. (0.00015) RY*( 4) O 7 s( 3.33%)p29.00( 96.67%) 0.0000 0.0211 0.1813 -0.0003 -0.0321 -0.0004 -0.0037 -0.0093 -0.9826 101. (0.02037) RY*( 1) C 8 s( 29.28%)p 2.42( 70.72%) 0.0000 -0.0849 0.5344 -0.0014 -0.0206 0.0037 0.0063 0.1160 0.8326 102. (0.00377) RY*( 2) C 8 s( 2.47%)p39.51( 97.53%) 0.0000 -0.0047 0.1570 0.0010 -0.0585 0.0136 -0.9806 0.0218 -0.0984 103. (0.00364) RY*( 3) C 8 s( 0.57%)p99.99( 99.43%) 0.0000 -0.0010 0.0753 0.0164 -0.9910 -0.0014 0.0790 0.0117 -0.0751 104. (0.00316) RY*( 4) C 8 s( 65.33%)p 0.53( 34.67%) 0.0000 -0.0136 0.8081 -0.0042 0.1176 -0.0049 0.1788 0.1201 -0.5352 105. (0.00093) RY*( 1) O 9 s( 0.23%)p99.99( 99.77%) 0.0000 0.0004 0.0483 -0.0015 0.8884 0.0006 -0.4561 -0.0014 0.0181 106. (0.00089) RY*( 2) O 9 s( 0.38%)p99.99( 99.62%) 0.0000 0.0006 0.0618 0.0008 -0.4578 0.0014 -0.8864 -0.0021 -0.0298 107. (0.00032) RY*( 3) O 9 s( 96.02%)p 0.04( 3.98%) 0.0000 -0.0083 0.9798 0.0005 -0.0090 0.0005 0.0791 -0.0292 -0.1807 108. (0.00015) RY*( 4) O 9 s( 3.35%)p28.89( 96.65%) 0.0000 0.0211 0.1817 -0.0003 -0.0319 -0.0004 -0.0039 0.0093 0.9826 109. (0.00240) RY*( 1) P 10 s( 9.62%)p 9.40( 90.38%) 0.0259 0.3090 0.0252 0.8509 -0.0312 -0.4221 0.0000 -0.0008 110. (0.00200) RY*( 2) P 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 0.0008 0.0000 -0.0002 -0.0274 0.9996 111. (0.00167) RY*( 3) P 10 s( 1.41%)p69.67( 98.59%) 0.0095 0.1186 0.0204 -0.4755 0.0165 -0.8712 0.0000 0.0002 112. (0.00038) RY*( 4) P 10 s( 88.97%)p 0.12( 11.03%) -0.0198 0.9430 0.0141 -0.2198 -0.0156 0.2481 0.0000 0.0000 113. (0.00238) RY*( 1) P 11 s( 8.84%)p10.31( 91.16%) 0.0263 0.2961 -0.0243 -0.8659 -0.0301 -0.4004 0.0000 -0.0003 114. (0.00197) RY*( 2) P 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 0.0005 0.0000 -0.0016 -0.0269 0.9996 115. (0.00190) RY*( 3) P 11 s( 1.41%)p69.71( 98.59%) 0.0081 0.1186 -0.0241 0.4501 0.0139 -0.8846 0.0000 -0.0017 116. (0.00037) RY*( 4) P 11 s( 89.75%)p 0.11( 10.25%) -0.0194 0.9471 -0.0147 0.2150 -0.0154 0.2364 0.0000 0.0000 117. (0.00304) RY*( 1) C 12 s( 26.67%)p 2.75( 73.33%) 0.0000 0.0220 0.5160 0.0074 0.0610 0.0012 -0.5348 0.0088 -0.6659 118. (0.00178) RY*( 2) C 12 s( 0.11%)p99.99( 99.89%) 0.0000 0.0006 0.0333 0.0018 0.4836 0.0010 0.7148 0.0000 -0.5040 119. (0.00099) RY*( 3) C 12 s( 11.09%)p 8.02( 88.91%) 0.0000 0.0240 0.3321 0.0057 -0.8243 0.0024 0.4284 0.0098 -0.1613 120. (0.00008) RY*( 4) C 12 s( 62.25%)p 0.61( 37.75%) 121. (0.00143) RY*( 1) H 13 s(100.00%) -0.0027 1.0000 122. (0.00073) RY*( 1) H 14 s(100.00%) -0.0006 1.0000 123. (0.00065) RY*( 1) H 15 s(100.00%) -0.0006 1.0000 124. (0.00297) RY*( 1) C 16 s( 22.85%)p 3.38( 77.15%) 0.0000 0.0236 0.4775 -0.0061 0.7661 -0.0161 0.4293 0.0000 -0.0012 125. (0.00168) RY*( 2) C 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0009 0.0000 0.0011 0.0055 1.0000 126. (0.00063) RY*( 3) C 16 s( 17.43%)p 4.74( 82.57%) 0.0000 0.0200 0.4170 -0.0025 -0.6285 -0.0069 0.6562 0.0000 -0.0002 127. (0.00010) RY*( 4) C 16 s( 59.84%)p 0.67( 40.16%) 128. (0.00157) RY*( 1) H 17 s(100.00%) -0.0030 1.0000 129. (0.00083) RY*( 1) H 18 s(100.00%) -0.0005 1.0000 130. (0.00083) RY*( 1) H 19 s(100.00%) -0.0005 1.0000 131. (0.00293) RY*( 1) C 20 s( 26.74%)p 2.74( 73.26%) 0.0000 0.0230 0.5166 -0.0010 -0.5189 -0.0088 0.0761 -0.0111 0.6763 132. (0.00171) RY*( 2) C 20 s( 0.03%)p99.99( 99.97%) 0.0000 -0.0003 0.0166 -0.0019 -0.5389 0.0012 0.6761 -0.0005 -0.5022 133. (0.00071) RY*( 3) C 20 s( 8.46%)p10.82( 91.54%) 0.0000 0.0238 0.2899 0.0019 0.6547 -0.0047 0.6668 -0.0080 0.2049 134. (0.00007) RY*( 4) C 20 s( 64.89%)p 0.54( 35.11%) 135. (0.00075) RY*( 1) H 21 s(100.00%) -0.0006 1.0000 136. (0.00149) RY*( 1) H 22 s(100.00%) -0.0028 1.0000 137. (0.00079) RY*( 1) H 23 s(100.00%) -0.0004 1.0000 138. (0.00293) RY*( 1) C 24 s( 26.76%)p 2.74( 73.24%) 0.0000 0.0230 0.5168 -0.0010 -0.5199 -0.0089 0.0780 0.0111 -0.6752 139. (0.00171) RY*( 2) C 24 s( 0.03%)p99.99( 99.97%) 0.0000 -0.0003 0.0162 -0.0019 -0.5384 0.0012 0.6746 0.0005 0.5048 140. (0.00070) RY*( 3) C 24 s( 8.39%)p10.92( 91.61%) 0.0000 0.0238 0.2886 0.0020 0.6541 -0.0047 0.6681 0.0080 -0.2045 141. (0.00007) RY*( 4) C 24 s( 64.95%)p 0.54( 35.05%) 142. (0.00149) RY*( 1) H 25 s(100.00%) -0.0028 1.0000 143. (0.00075) RY*( 1) H 26 s(100.00%) -0.0006 1.0000 144. (0.00079) RY*( 1) H 27 s(100.00%) -0.0004 1.0000 145. (0.00327) RY*( 1) C 28 s( 22.17%)p 3.51( 77.83%) 0.0000 0.0197 0.4704 -0.0081 0.1360 0.0053 -0.8716 0.0000 -0.0010 146. (0.00186) RY*( 2) C 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 -0.0010 0.0025 1.0000 147. (0.00094) RY*( 3) C 28 s( 22.74%)p 3.40( 77.26%) 0.0000 0.0235 0.4763 -0.0119 0.7919 0.0052 0.3813 0.0000 -0.0003 148. (0.00007) RY*( 4) C 28 s( 55.23%)p 0.81( 44.77%) 149. (0.00140) RY*( 1) H 29 s(100.00%) -0.0027 1.0000 150. (0.00064) RY*( 1) H 30 s(100.00%) -0.0006 1.0000 151. (0.00064) RY*( 1) H 31 s(100.00%) -0.0006 1.0000 152. (0.00304) RY*( 1) C 32 s( 26.64%)p 2.75( 73.36%) 0.0000 0.0220 0.5157 0.0074 0.0627 0.0012 -0.5337 -0.0089 0.6669 153. (0.00178) RY*( 2) C 32 s( 0.11%)p99.99( 99.89%) 0.0000 0.0006 0.0334 0.0018 0.4843 0.0010 0.7160 0.0000 0.5016 154. (0.00099) RY*( 3) C 32 s( 11.14%)p 7.98( 88.86%) 0.0000 0.0240 0.3329 0.0057 -0.8239 0.0024 0.4283 -0.0098 0.1619 155. (0.00008) RY*( 4) C 32 s( 62.24%)p 0.61( 37.76%) 156. (0.00073) RY*( 1) H 33 s(100.00%) -0.0006 1.0000 157. (0.00143) RY*( 1) H 34 s(100.00%) -0.0027 1.0000 158. (0.00065) RY*( 1) H 35 s(100.00%) -0.0006 1.0000 159. (0.12214) BD*( 1)Mo 1 - C 2 ( 66.94%) 0.8182*Mo 1 s( 18.95%)p 2.04( 38.61%)d 2.24( 42.43%) -0.0019 0.4353 -0.0048 0.0013 -0.4736 -0.0004 0.0010 -0.4023 -0.0026 0.0000 0.0000 0.0000 0.5194 -0.0273 0.0000 0.0000 0.0000 0.0000 0.2578 -0.0013 -0.2949 0.0180 ( 33.06%) -0.5750* C 2 s( 68.29%)p 0.46( 31.71%) 0.0003 0.8252 -0.0440 0.3832 0.0288 0.4107 0.0266 0.0000 0.0000 160. (0.10620) BD*( 1)Mo 1 - C 4 ( 67.41%) 0.8210*Mo 1 s( 19.09%)p 2.10( 40.00%)d 2.14( 40.91%) -0.0019 0.4369 -0.0053 -0.0012 0.4516 0.0000 0.0013 -0.4428 -0.0014 0.0000 -0.0001 0.0000 -0.5424 0.0264 -0.0001 0.0000 0.0001 0.0000 0.1492 0.0011 -0.3028 0.0162 ( 32.59%) -0.5709* C 4 s( 68.33%)p 0.46( 31.67%) 0.0003 0.8255 -0.0437 -0.3488 -0.0273 0.4398 0.0291 0.0000 0.0000 161. (0.13053) BD*( 1)Mo 1 - C 6 ( 69.52%) 0.8338*Mo 1 s( 17.04%)p 2.56( 43.69%)d 2.30( 39.27%) -0.0031 0.4128 0.0038 0.0000 0.0054 -0.0001 0.0004 0.0237 -0.0018 0.0002 0.6604 0.0121 -0.0006 -0.0001 0.0253 -0.0016 0.2510 0.0007 0.0088 0.0008 0.5726 -0.0332 ( 30.48%) -0.5521* C 6 s( 69.42%)p 0.44( 30.58%) 0.0003 0.8320 -0.0436 -0.0094 -0.0007 0.0155 -0.0020 -0.5516 -0.0359 162. (0.13053) BD*( 1)Mo 1 - C 8 ( 69.52%) 0.8338*Mo 1 s( 17.04%)p 2.56( 43.69%)d 2.30( 39.27%) -0.0031 0.4128 0.0038 0.0000 0.0054 -0.0001 0.0004 0.0238 -0.0018 -0.0002 -0.6604 -0.0121 -0.0006 -0.0001 -0.0252 0.0016 -0.2512 -0.0006 0.0087 0.0008 0.5725 -0.0333 ( 30.48%) -0.5521* C 8 s( 69.42%)p 0.44( 30.58%) 0.0003 0.8320 -0.0436 -0.0093 -0.0007 0.0153 -0.0020 0.5516 0.0359 163. (0.10368) BD*( 1)Mo 1 - P 10 ( 74.22%) 0.8615*Mo 1 s( 13.60%)p 4.02( 54.75%)d 2.33( 31.65%) -0.0032 0.3683 0.0199 0.0011 -0.5249 0.0123 -0.0001 0.5212 -0.0143 0.0000 0.0001 0.0000 -0.4552 0.0358 0.0000 0.0000 0.0001 0.0000 -0.1722 -0.0012 -0.2788 0.0241 ( 25.78%) -0.5077* P 10 s( 38.15%)p 1.62( 61.85%) 0.6174 -0.0195 0.6258 -0.0336 -0.4743 0.0282 -0.0001 0.0000 164. (0.11745) BD*( 1)Mo 1 - P 11 ( 73.93%) 0.8599*Mo 1 s( 13.84%)p 3.84( 53.20%)d 2.38( 32.96%) -0.0031 0.3716 0.0186 -0.0010 0.5415 -0.0136 0.0000 0.4883 -0.0128 0.0000 0.0000 0.0000 0.4697 -0.0354 0.0001 0.0000 0.0001 0.0000 -0.1532 -0.0027 -0.2893 0.0231 ( 26.07%) -0.5105* P 11 s( 38.06%)p 1.63( 61.94%) 0.6166 -0.0195 -0.6127 0.0330 -0.4919 0.0288 -0.0001 0.0000 165. (0.01520) BD*( 1) C 2 - O 3 ( 69.87%) 0.8359* C 2 s( 33.26%)p 2.01( 66.74%) -0.0003 0.5554 0.1552 -0.4743 0.0452 -0.6624 0.0396 -0.0001 0.0000 ( 30.13%) -0.5489* O 3 s( 42.23%)p 1.37( 57.77%) 0.0000 0.6494 0.0220 0.6443 -0.0189 0.4024 -0.0185 -0.0002 0.0000 166. (0.23399) BD*( 2) C 2 - O 3 ( 75.60%) 0.8695* C 2 s( 0.40%)p99.99( 99.60%) -0.0001 0.0587 0.0226 -0.7846 -0.0152 0.6164 0.0188 0.0002 0.0000 ( 24.40%) -0.4939* O 3 s( 0.98%)p99.99( 99.02%) 0.0000 0.0989 0.0036 -0.5972 -0.0039 0.7959 -0.0014 0.0002 0.0000 167. (0.19938) BD*( 3) C 2 - O 3 ( 75.36%) 0.8681* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.9998 0.0196 ( 24.64%) -0.4964* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 0.0007 168. (0.01400) BD*( 1) C 4 - O 5 ( 69.87%) 0.8359* C 4 s( 33.18%)p 2.01( 66.82%) 0.0003 -0.5550 -0.1541 -0.4198 0.0400 0.6989 -0.0436 0.0000 0.0000 ( 30.13%) -0.5489* O 5 s( 42.41%)p 1.36( 57.59%) 0.0000 -0.6508 -0.0223 0.5963 -0.0176 -0.4687 0.0203 -0.0001 0.0000 169. (0.22777) BD*( 2) C 4 - O 5 ( 75.57%) 0.8693* C 4 s( 0.39%)p99.99( 99.61%) 0.0000 0.0588 0.0222 0.8316 0.0165 0.5513 0.0180 0.0003 0.0000 ( 24.43%) -0.4943* O 5 s( 0.85%)p99.99( 99.15%) 0.0000 0.0922 0.0030 0.6757 0.0039 0.7313 -0.0013 0.0003 0.0000 170. (0.19648) BD*( 3) C 4 - O 5 ( 75.33%) 0.8679* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.9998 0.0194 ( 24.67%) -0.4967* O 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0003 0.0000 1.0000 0.0009 171. (0.01056) BD*( 1) C 6 - O 7 ( 70.12%) 0.8374* C 6 s( 32.94%)p 2.04( 67.06%) -0.0002 0.5480 0.1705 0.0154 -0.0015 -0.0181 0.0004 0.8163 -0.0602 ( 29.88%) -0.5466* O 7 s( 43.44%)p 1.30( 56.56%) 0.0000 0.6587 0.0232 -0.0170 0.0006 -0.0543 0.0008 -0.7495 0.0256 172. (0.18728) BD*( 2) C 6 - O 7 ( 75.46%) 0.8687* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0014 0.9518 0.0160 -0.3052 -0.0040 -0.0245 -0.0009 ( 24.54%) -0.4954* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0063 -0.0001 0.9524 0.0016 -0.3048 -0.0005 -0.0051 -0.0003 173. (0.18351) BD*( 3) C 6 - O 7 ( 75.42%) 0.8685* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0028 0.0034 0.3057 0.0052 0.9519 0.0137 0.0168 0.0039 ( 24.58%) -0.4957* O 7 s( 0.05%)p99.99( 99.95%) 0.0000 0.0221 0.0010 0.3042 0.0006 0.9507 0.0015 -0.0563 0.0007 174. (0.01056) BD*( 1) C 8 - O 9 ( 70.12%) 0.8374* C 8 s( 32.94%)p 2.04( 67.06%) -0.0002 0.5480 0.1706 0.0153 -0.0015 -0.0177 0.0004 -0.8163 0.0602 ( 29.88%) -0.5466* O 9 s( 43.44%)p 1.30( 56.56%) 0.0000 0.6587 0.0232 -0.0169 0.0006 -0.0543 0.0008 0.7495 -0.0256 175. (0.18728) BD*( 2) C 8 - O 9 ( 75.46%) 0.8687* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0014 0.9517 0.0160 -0.3057 -0.0040 0.0243 0.0009 ( 24.54%) -0.4954* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0063 -0.0001 0.9522 0.0016 -0.3053 -0.0005 0.0049 0.0003 176. (0.18352) BD*( 3) C 8 - O 9 ( 75.42%) 0.8685* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0028 0.0034 0.3061 0.0052 0.9517 0.0137 -0.0164 -0.0039 ( 24.58%) -0.4957* O 9 s( 0.05%)p99.99( 99.95%) 0.0000 0.0220 0.0010 0.3046 0.0006 0.9505 0.0015 0.0564 -0.0007 177. (0.02985) BD*( 1) P 10 - C 12 ( 59.14%) 0.7690* P 10 s( 20.61%)p 3.85( 79.39%) 0.4538 0.0144 -0.5314 -0.0088 -0.1104 -0.0029 -0.7062 -0.0194 ( 40.86%) -0.6392* C 12 s( 24.25%)p 3.12( 75.75%) 0.0003 0.4921 -0.0181 0.5470 0.0160 0.0806 0.0009 0.6718 0.0182 178. (0.03953) BD*( 1) P 10 - C 16 ( 59.90%) 0.7739* P 10 s( 20.62%)p 3.85( 79.38%) 0.4537 0.0189 0.2091 0.0151 0.8657 0.0205 -0.0011 0.0000 ( 40.10%) -0.6333* C 16 s( 24.56%)p 3.07( 75.44%) 0.0003 0.4952 -0.0182 -0.1386 -0.0102 -0.8571 -0.0229 0.0011 0.0000 179. (0.02985) BD*( 1) P 10 - C 32 ( 59.14%) 0.7690* P 10 s( 20.62%)p 3.85( 79.38%) 0.4538 0.0144 -0.5301 -0.0087 -0.1090 -0.0028 0.7074 0.0194 ( 40.86%) -0.6392* C 32 s( 24.25%)p 3.12( 75.75%) 0.0003 0.4921 -0.0181 0.5457 0.0160 0.0793 0.0009 -0.6729 -0.0182 180. (0.03316) BD*( 1) P 11 - C 20 ( 59.56%) 0.7717* P 11 s( 20.55%)p 3.87( 79.45%) 0.4530 0.0167 0.0208 -0.0053 0.5415 0.0117 0.7074 0.0190 ( 40.44%) -0.6359* C 20 s( 24.41%)p 3.10( 75.59%) 0.0003 0.4937 -0.0181 -0.0681 -0.0007 -0.5427 -0.0146 -0.6754 -0.0201 181. (0.03317) BD*( 1) P 11 - C 24 ( 59.56%) 0.7717* P 11 s( 20.55%)p 3.87( 79.45%) 0.4530 0.0167 0.0199 -0.0054 0.5429 0.0117 -0.7063 -0.0190 ( 40.44%) -0.6359* C 24 s( 24.41%)p 3.10( 75.59%) 0.0003 0.4937 -0.0181 -0.0672 -0.0007 -0.5441 -0.0146 0.6744 0.0201 182. (0.02989) BD*( 1) P 11 - C 28 ( 59.00%) 0.7681* P 11 s( 20.84%)p 3.80( 79.16%) 0.4563 0.0143 0.7889 0.0170 -0.4109 -0.0132 -0.0009 0.0000 ( 41.00%) -0.6403* C 28 s( 24.21%)p 3.13( 75.79%) 0.0003 0.4917 -0.0181 -0.7929 -0.0217 0.3589 0.0075 0.0009 0.0000 183. (0.00829) BD*( 1) C 12 - H 13 ( 38.16%) 0.6177* C 12 s( 25.59%)p 2.91( 74.41%) 0.0000 -0.5059 -0.0060 0.6466 -0.0134 -0.5638 -0.0022 -0.0877 -0.0158 ( 61.84%) -0.7864* H 13 s(100.00%) -1.0000 -0.0027 184. (0.00453) BD*( 1) C 12 - H 14 ( 37.63%) 0.6134* C 12 s( 24.98%)p 3.00( 75.02%) 0.0001 -0.4997 -0.0076 -0.4295 -0.0104 -0.1577 -0.0026 0.7352 -0.0166 ( 62.37%) -0.7897* H 14 s(100.00%) -1.0000 -0.0006 185. (0.00435) BD*( 1) C 12 - H 15 ( 37.33%) 0.6110* C 12 s( 25.05%)p 2.99( 74.95%) 0.0001 -0.5005 -0.0070 0.3133 -0.0117 0.8067 -0.0038 0.0153 -0.0149 ( 62.67%) -0.7916* H 15 s(100.00%) -1.0000 -0.0006 186. (0.00903) BD*( 1) C 16 - H 17 ( 37.91%) 0.6157* C 16 s( 25.63%)p 2.90( 74.37%) 0.0000 0.5062 0.0047 -0.7556 -0.0042 0.4152 -0.0209 0.0009 0.0000 ( 62.09%) -0.7880* H 17 s(100.00%) 1.0000 0.0030 187. (0.00470) BD*( 1) C 16 - H 18 ( 38.10%) 0.6173* C 16 s( 24.85%)p 3.02( 75.15%) 0.0000 -0.4984 -0.0081 -0.4539 0.0020 -0.2158 0.0183 -0.7061 0.0039 ( 61.90%) -0.7868* H 18 s(100.00%) -1.0000 -0.0005 188. (0.00470) BD*( 1) C 16 - H 19 ( 38.10%) 0.6172* C 16 s( 24.85%)p 3.02( 75.15%) 0.0000 -0.4984 -0.0080 -0.4515 0.0020 -0.2144 0.0182 0.7081 -0.0039 ( 61.90%) -0.7868* H 19 s(100.00%) -1.0000 -0.0005 189. (0.00451) BD*( 1) C 20 - H 21 ( 37.45%) 0.6119* C 20 s( 25.05%)p 2.99( 74.95%) 0.0000 -0.5005 -0.0066 -0.0367 0.0005 0.4600 0.0102 -0.7323 0.0152 ( 62.55%) -0.7909* H 21 s(100.00%) -1.0000 -0.0006 190. (0.00855) BD*( 1) C 20 - H 22 ( 38.06%) 0.6169* C 20 s( 25.60%)p 2.91( 74.40%) 0.0000 -0.5060 -0.0051 -0.7145 0.0026 -0.4754 0.0126 0.0836 0.0158 ( 61.94%) -0.7870* H 22 s(100.00%) -1.0000 -0.0028 191. (0.00470) BD*( 1) C 20 - H 23 ( 38.23%) 0.6183* C 20 s( 24.81%)p 3.03( 75.19%) 0.0000 0.4980 0.0090 -0.6953 0.0016 0.5174 -0.0127 0.0189 -0.0151 ( 61.77%) -0.7859* H 23 s(100.00%) 1.0000 0.0004 192. (0.00855) BD*( 1) C 24 - H 25 ( 38.06%) 0.6169* C 24 s( 25.60%)p 2.91( 74.40%) 0.0000 -0.5060 -0.0051 -0.7150 0.0026 -0.4748 0.0126 -0.0833 -0.0157 ( 61.94%) -0.7870* H 25 s(100.00%) -1.0000 -0.0028 193. (0.00451) BD*( 1) C 24 - H 26 ( 37.45%) 0.6119* C 24 s( 25.05%)p 2.99( 74.95%) 0.0000 -0.5005 -0.0066 -0.0352 0.0004 0.4584 0.0102 0.7333 -0.0152 ( 62.55%) -0.7909* H 26 s(100.00%) -1.0000 -0.0006 194. (0.00470) BD*( 1) C 24 - H 27 ( 38.23%) 0.6183* C 24 s( 24.81%)p 3.03( 75.19%) 0.0000 0.4980 0.0090 -0.6950 0.0016 0.5178 -0.0127 -0.0166 0.0150 ( 61.77%) -0.7859* H 27 s(100.00%) 1.0000 0.0004 195. (0.00841) BD*( 1) C 28 - H 29 ( 38.18%) 0.6179* C 28 s( 25.59%)p 2.91( 74.41%) 0.0000 -0.5059 -0.0067 -0.5962 0.0191 -0.6230 -0.0103 -0.0006 0.0000 ( 61.82%) -0.7863* H 29 s(100.00%) -1.0000 -0.0027 196. (0.00436) BD*( 1) C 28 - H 30 ( 37.40%) 0.6116* C 28 s( 25.03%)p 2.99( 74.97%) 0.0000 -0.5003 -0.0069 -0.0886 0.0185 0.4924 -0.0084 -0.7063 0.0017 ( 62.60%) -0.7912* H 30 s(100.00%) -1.0000 -0.0006 197. (0.00435) BD*( 1) C 28 - H 31 ( 37.40%) 0.6116* C 28 s( 25.03%)p 2.99( 74.97%) 0.0000 -0.5003 -0.0069 -0.0879 0.0185 0.4904 -0.0084 0.7079 -0.0018 ( 62.60%) -0.7912* H 31 s(100.00%) -1.0000 -0.0006 198. (0.00453) BD*( 1) C 32 - H 33 ( 37.63%) 0.6134* C 32 s( 24.98%)p 3.00( 75.02%) 0.0001 -0.4997 -0.0076 -0.4308 -0.0104 -0.1595 -0.0026 -0.7341 0.0166 ( 62.37%) -0.7897* H 33 s(100.00%) -1.0000 -0.0006 199. (0.00829) BD*( 1) C 32 - H 34 ( 38.16%) 0.6177* C 32 s( 25.59%)p 2.91( 74.41%) 0.0000 -0.5059 -0.0060 0.6469 -0.0134 -0.5634 -0.0022 0.0877 0.0159 ( 61.84%) -0.7864* H 34 s(100.00%) -1.0000 -0.0027 200. (0.00435) BD*( 1) C 32 - H 35 ( 37.33%) 0.6110* C 32 s( 25.05%)p 2.99( 74.95%) 0.0001 -0.5004 -0.0070 0.3130 -0.0117 0.8068 -0.0037 -0.0176 0.0149 ( 62.67%) -0.7916* H 35 s(100.00%) -1.0000 -0.0006 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Mo 1 - C 2 90.0 223.3 90.0 220.5 2.8 90.0 46.7 3.4 2. BD ( 1)Mo 1 - C 4 90.0 312.2 90.0 315.5 3.2 90.0 128.7 3.5 3. BD ( 1)Mo 1 - C 6 1.3 60.5 -- -- -- 178.4 126.8 2.4 4. BD ( 1)Mo 1 - C 8 178.7 61.0 -- -- -- 1.6 126.9 2.4 5. BD ( 1)Mo 1 - P 10 90.0 137.1 90.0 135.3 1.8 90.0 323.0 5.9 6. BD ( 1)Mo 1 - P 11 90.0 41.7 -- -- -- 90.0 218.6 3.1 7. BD ( 1) C 2 - O 3 90.0 223.5 90.0 235.4 12.0 90.0 31.5 11.9 8. BD ( 2) C 2 - O 3 90.0 223.5 90.0 141.5 81.9 90.0 127.1 83.6 9. BD ( 3) C 2 - O 3 90.0 223.5 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - O 5 90.0 311.1 90.0 300.1 11.0 90.0 142.2 11.1 11. BD ( 2) C 4 - O 5 90.0 311.1 90.0 33.9 82.8 90.0 47.0 84.1 12. BD ( 3) C 4 - O 5 90.0 311.1 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 6 - O 7 1.8 50.0 1.7 308.2 2.8 175.6 253.0 2.8 14. BD ( 2) C 6 - O 7 1.8 50.0 88.6 162.3 89.3 89.7 162.3 89.6 15. BD ( 3) C 6 - O 7 1.8 50.0 88.8 72.2 87.1 93.2 72.3 88.5 16. BD ( 1) C 8 - O 9 178.1 50.4 178.3 308.5 2.7 4.4 253.0 2.8 17. BD ( 2) C 8 - O 9 178.1 50.4 91.4 162.2 89.3 90.3 162.2 89.6 18. BD ( 3) C 8 - O 9 178.1 50.4 91.1 72.1 87.1 86.8 72.2 88.5 19. BD ( 1) P 10 - C 12 140.6 187.8 142.7 191.8 3.3 -- -- -- 20. BD ( 1) P 10 - C 16 90.1 80.4 90.1 75.8 4.6 -- -- -- 21. BD ( 1) P 10 - C 32 39.3 187.6 37.1 191.7 3.3 -- -- -- 22. BD ( 1) P 11 - C 20 39.3 83.2 37.3 88.4 3.8 -- -- -- 23. BD ( 1) P 11 - C 24 140.6 83.3 142.6 88.5 3.8 -- -- -- 24. BD ( 1) P 11 - C 28 90.1 335.8 90.1 332.2 3.6 -- -- -- 25. BD ( 1) C 12 - H 13 85.2 139.6 83.1 138.2 2.5 -- -- -- 26. BD ( 1) C 12 - H 14 148.7 19.4 146.9 20.0 1.8 -- -- -- 27. BD ( 1) C 12 - H 15 91.5 248.9 90.0 249.4 1.6 -- -- -- 28. BD ( 1) C 16 - H 17 89.9 150.0 89.9 152.6 2.6 -- -- -- 29. BD ( 1) C 16 - H 18 35.6 26.1 35.1 23.6 1.5 -- -- -- 30. BD ( 1) C 16 - H 19 144.6 26.1 145.1 23.6 1.5 -- -- -- 31. BD ( 1) C 20 - H 21 31.8 274.2 33.3 274.4 1.5 -- -- -- 32. BD ( 1) C 20 - H 22 94.5 34.2 96.7 33.0 2.5 -- -- -- 33. BD ( 1) C 20 - H 23 88.2 143.2 89.7 144.0 1.7 -- -- -- 34. BD ( 1) C 24 - H 25 85.5 34.2 83.3 33.0 2.5 -- -- -- 35. BD ( 1) C 24 - H 26 148.3 274.0 146.8 274.2 1.5 -- -- -- 36. BD ( 1) C 24 - H 27 91.7 143.2 90.1 143.9 1.7 -- -- -- 37. BD ( 1) C 28 - H 29 90.0 45.1 90.0 47.7 2.6 -- -- -- 38. BD ( 1) C 28 - H 30 36.0 280.4 34.8 278.2 1.8 -- -- -- 39. BD ( 1) C 28 - H 31 144.2 280.4 145.4 278.2 1.8 -- -- -- 40. BD ( 1) C 32 - H 33 31.5 19.6 33.2 20.2 1.8 -- -- -- 41. BD ( 1) C 32 - H 34 94.8 139.6 97.0 138.2 2.5 -- -- -- 42. BD ( 1) C 32 - H 35 88.3 248.9 89.8 249.4 1.6 -- -- -- 64. LP ( 1) O 3 -- -- 90.0 223.3 -- -- -- -- 65. LP ( 1) O 5 -- -- 90.0 311.2 -- -- -- -- 66. LP ( 1) O 7 -- -- 2.0 52.2 -- -- -- -- 67. LP ( 1) O 9 -- -- 178.0 52.6 -- -- -- -- 159. BD*( 1)Mo 1 - C 2 90.0 223.3 90.0 220.5 2.8 90.0 46.7 3.4 160. BD*( 1)Mo 1 - C 4 90.0 312.2 90.0 315.5 3.2 90.0 128.7 3.5 161. BD*( 1)Mo 1 - C 6 1.3 60.5 -- -- -- 178.4 126.8 2.4 162. BD*( 1)Mo 1 - C 8 178.7 61.0 -- -- -- 1.6 126.9 2.4 163. BD*( 1)Mo 1 - P 10 90.0 137.1 90.0 135.3 1.8 90.0 323.0 5.9 164. BD*( 1)Mo 1 - P 11 90.0 41.7 -- -- -- 90.0 218.6 3.1 166. BD*( 2) C 2 - O 3 90.0 223.5 90.0 141.5 81.9 90.0 127.1 83.6 167. BD*( 3) C 2 - O 3 90.0 223.5 0.0 0.0 90.0 0.0 0.0 90.0 169. BD*( 2) C 4 - O 5 90.0 311.1 90.0 33.9 82.8 90.0 47.0 84.1 170. BD*( 3) C 4 - O 5 90.0 311.1 0.0 0.0 90.0 0.0 0.0 90.0 172. BD*( 2) C 6 - O 7 1.8 50.0 88.6 162.3 89.3 89.7 162.3 89.6 173. BD*( 3) C 6 - O 7 1.8 50.0 88.8 72.2 87.1 93.2 72.3 88.5 175. BD*( 2) C 8 - O 9 178.1 50.4 91.4 162.2 89.3 90.3 162.2 89.6 176. BD*( 3) C 8 - O 9 178.1 50.4 91.1 72.1 87.1 86.8 72.2 88.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Mo 1 - C 2 / 62. LP ( 2)Mo 1 0.66 0.46 0.026 1. BD ( 1)Mo 1 - C 2 / 68. RY*( 1)Mo 1 3.62 10.79 0.180 1. BD ( 1)Mo 1 - C 2 / 69. RY*( 2)Mo 1 0.71 1.36 0.028 1. BD ( 1)Mo 1 - C 2 / 70. RY*( 3)Mo 1 0.60 1.14 0.024 1. BD ( 1)Mo 1 - C 2 / 80. RY*( 4) C 2 1.24 2.08 0.046 1. BD ( 1)Mo 1 - C 2 / 83. RY*( 3) O 3 1.82 2.73 0.064 1. BD ( 1)Mo 1 - C 2 / 85. RY*( 1) C 4 0.60 1.14 0.024 1. BD ( 1)Mo 1 - C 2 / 86. RY*( 2) C 4 0.55 1.05 0.022 1. BD ( 1)Mo 1 - C 2 / 93. RY*( 1) C 6 0.57 1.12 0.023 1. BD ( 1)Mo 1 - C 2 / 96. RY*( 4) C 6 0.71 2.05 0.035 1. BD ( 1)Mo 1 - C 2 /101. RY*( 1) C 8 0.57 1.12 0.023 1. BD ( 1)Mo 1 - C 2 /104. RY*( 4) C 8 0.71 2.05 0.035 1. BD ( 1)Mo 1 - C 2 /159. BD*( 1)Mo 1 - C 2 2.05 0.94 0.039 1. BD ( 1)Mo 1 - C 2 /160. BD*( 1)Mo 1 - C 4 5.36 0.94 0.064 1. BD ( 1)Mo 1 - C 2 /161. BD*( 1)Mo 1 - C 6 7.02 0.91 0.072 1. BD ( 1)Mo 1 - C 2 /162. BD*( 1)Mo 1 - C 8 7.02 0.91 0.072 1. BD ( 1)Mo 1 - C 2 /163. BD*( 1)Mo 1 - P 10 6.62 0.92 0.070 1. BD ( 1)Mo 1 - C 2 /164. BD*( 1)Mo 1 - P 11 6.70 0.91 0.070 1. BD ( 1)Mo 1 - C 2 /165. BD*( 1) C 2 - O 3 0.77 1.12 0.027 1. BD ( 1)Mo 1 - C 2 /168. BD*( 1) C 4 - O 5 0.63 1.13 0.024 1. BD ( 1)Mo 1 - C 2 /169. BD*( 2) C 4 - O 5 1.55 0.58 0.028 1. BD ( 1)Mo 1 - C 2 /171. BD*( 1) C 6 - O 7 0.77 1.13 0.027 1. BD ( 1)Mo 1 - C 2 /173. BD*( 3) C 6 - O 7 1.43 0.56 0.026 1. BD ( 1)Mo 1 - C 2 /174. BD*( 1) C 8 - O 9 0.77 1.13 0.027 1. BD ( 1)Mo 1 - C 2 /176. BD*( 3) C 8 - O 9 1.43 0.56 0.026 1. BD ( 1)Mo 1 - C 2 /178. BD*( 1) P 10 - C 16 1.39 0.75 0.029 2. BD ( 1)Mo 1 - C 4 / 62. LP ( 2)Mo 1 0.67 0.46 0.026 2. BD ( 1)Mo 1 - C 4 / 68. RY*( 1)Mo 1 3.19 10.79 0.169 2. BD ( 1)Mo 1 - C 4 / 69. RY*( 2)Mo 1 0.70 1.36 0.028 2. BD ( 1)Mo 1 - C 4 / 70. RY*( 3)Mo 1 0.61 1.14 0.024 2. BD ( 1)Mo 1 - C 4 / 77. RY*( 1) C 2 0.67 1.15 0.025 2. BD ( 1)Mo 1 - C 4 / 88. RY*( 4) C 4 1.13 2.10 0.044 2. BD ( 1)Mo 1 - C 4 / 91. RY*( 3) O 5 1.68 2.70 0.062 2. BD ( 1)Mo 1 - C 4 / 93. RY*( 1) C 6 0.51 1.12 0.022 2. BD ( 1)Mo 1 - C 4 / 96. RY*( 4) C 6 0.57 2.05 0.031 2. BD ( 1)Mo 1 - C 4 /101. RY*( 1) C 8 0.51 1.12 0.022 2. BD ( 1)Mo 1 - C 4 /104. RY*( 4) C 8 0.57 2.05 0.031 2. BD ( 1)Mo 1 - C 4 /159. BD*( 1)Mo 1 - C 2 5.25 0.94 0.063 2. BD ( 1)Mo 1 - C 4 /160. BD*( 1)Mo 1 - C 4 1.69 0.94 0.036 2. BD ( 1)Mo 1 - C 4 /161. BD*( 1)Mo 1 - C 6 6.83 0.91 0.071 2. BD ( 1)Mo 1 - C 4 /162. BD*( 1)Mo 1 - C 8 6.83 0.91 0.071 2. BD ( 1)Mo 1 - C 4 /163. BD*( 1)Mo 1 - P 10 7.07 0.92 0.072 2. BD ( 1)Mo 1 - C 4 /164. BD*( 1)Mo 1 - P 11 5.96 0.91 0.066 2. BD ( 1)Mo 1 - C 4 /165. BD*( 1) C 2 - O 3 0.61 1.12 0.024 2. BD ( 1)Mo 1 - C 4 /166. BD*( 2) C 2 - O 3 1.78 0.58 0.030 2. BD ( 1)Mo 1 - C 4 /168. BD*( 1) C 4 - O 5 0.75 1.13 0.026 2. BD ( 1)Mo 1 - C 4 /171. BD*( 1) C 6 - O 7 0.75 1.13 0.027 2. BD ( 1)Mo 1 - C 4 /172. BD*( 2) C 6 - O 7 1.63 0.56 0.028 2. BD ( 1)Mo 1 - C 4 /174. BD*( 1) C 8 - O 9 0.75 1.13 0.027 2. BD ( 1)Mo 1 - C 4 /175. BD*( 2) C 8 - O 9 1.63 0.56 0.028 3. BD ( 1)Mo 1 - C 6 / 68. RY*( 1)Mo 1 2.73 10.80 0.156 3. BD ( 1)Mo 1 - C 6 / 77. RY*( 1) C 2 0.60 1.15 0.024 3. BD ( 1)Mo 1 - C 6 / 85. RY*( 1) C 4 0.64 1.15 0.024 3. BD ( 1)Mo 1 - C 6 / 96. RY*( 4) C 6 1.25 2.06 0.046 3. BD ( 1)Mo 1 - C 6 / 99. RY*( 3) O 7 1.59 2.62 0.059 3. BD ( 1)Mo 1 - C 6 /101. RY*( 1) C 8 1.46 1.13 0.037 3. BD ( 1)Mo 1 - C 6 /159. BD*( 1)Mo 1 - C 2 5.76 0.94 0.067 3. BD ( 1)Mo 1 - C 6 /160. BD*( 1)Mo 1 - C 4 5.64 0.94 0.066 3. BD ( 1)Mo 1 - C 6 /161. BD*( 1)Mo 1 - C 6 0.89 0.92 0.026 3. BD ( 1)Mo 1 - C 6 /162. BD*( 1)Mo 1 - C 8 8.04 0.92 0.078 3. BD ( 1)Mo 1 - C 6 /163. BD*( 1)Mo 1 - P 10 4.60 0.92 0.059 3. BD ( 1)Mo 1 - C 6 /164. BD*( 1)Mo 1 - P 11 4.51 0.91 0.058 3. BD ( 1)Mo 1 - C 6 /165. BD*( 1) C 2 - O 3 0.81 1.13 0.027 3. BD ( 1)Mo 1 - C 6 /167. BD*( 3) C 2 - O 3 1.17 0.57 0.024 3. BD ( 1)Mo 1 - C 6 /168. BD*( 1) C 4 - O 5 0.85 1.13 0.028 3. BD ( 1)Mo 1 - C 6 /170. BD*( 3) C 4 - O 5 1.27 0.57 0.025 3. BD ( 1)Mo 1 - C 6 /171. BD*( 1) C 6 - O 7 0.86 1.13 0.028 3. BD ( 1)Mo 1 - C 6 /177. BD*( 1) P 10 - C 12 0.60 0.76 0.019 3. BD ( 1)Mo 1 - C 6 /181. BD*( 1) P 11 - C 24 0.78 0.76 0.022 4. BD ( 1)Mo 1 - C 8 / 68. RY*( 1)Mo 1 2.72 10.80 0.156 4. BD ( 1)Mo 1 - C 8 / 77. RY*( 1) C 2 0.61 1.15 0.024 4. BD ( 1)Mo 1 - C 8 / 85. RY*( 1) C 4 0.64 1.15 0.024 4. BD ( 1)Mo 1 - C 8 / 93. RY*( 1) C 6 1.46 1.13 0.037 4. BD ( 1)Mo 1 - C 8 /104. RY*( 4) C 8 1.25 2.06 0.046 4. BD ( 1)Mo 1 - C 8 /107. RY*( 3) O 9 1.59 2.62 0.059 4. BD ( 1)Mo 1 - C 8 /159. BD*( 1)Mo 1 - C 2 5.76 0.94 0.067 4. BD ( 1)Mo 1 - C 8 /160. BD*( 1)Mo 1 - C 4 5.64 0.94 0.066 4. BD ( 1)Mo 1 - C 8 /161. BD*( 1)Mo 1 - C 6 8.04 0.92 0.078 4. BD ( 1)Mo 1 - C 8 /162. BD*( 1)Mo 1 - C 8 0.89 0.92 0.026 4. BD ( 1)Mo 1 - C 8 /163. BD*( 1)Mo 1 - P 10 4.60 0.92 0.059 4. BD ( 1)Mo 1 - C 8 /164. BD*( 1)Mo 1 - P 11 4.51 0.91 0.058 4. BD ( 1)Mo 1 - C 8 /165. BD*( 1) C 2 - O 3 0.81 1.13 0.027 4. BD ( 1)Mo 1 - C 8 /167. BD*( 3) C 2 - O 3 1.17 0.57 0.024 4. BD ( 1)Mo 1 - C 8 /168. BD*( 1) C 4 - O 5 0.85 1.13 0.028 4. BD ( 1)Mo 1 - C 8 /170. BD*( 3) C 4 - O 5 1.27 0.57 0.025 4. BD ( 1)Mo 1 - C 8 /174. BD*( 1) C 8 - O 9 0.86 1.13 0.028 4. BD ( 1)Mo 1 - C 8 /179. BD*( 1) P 10 - C 32 0.60 0.76 0.019 4. BD ( 1)Mo 1 - C 8 /180. BD*( 1) P 11 - C 20 0.78 0.76 0.022 5. BD ( 1)Mo 1 - P 10 / 68. RY*( 1)Mo 1 2.45 10.60 0.148 5. BD ( 1)Mo 1 - P 10 / 70. RY*( 3)Mo 1 0.70 0.94 0.024 5. BD ( 1)Mo 1 - P 10 / 77. RY*( 1) C 2 0.65 0.95 0.023 5. BD ( 1)Mo 1 - P 10 / 85. RY*( 1) C 4 1.37 0.95 0.033 5. BD ( 1)Mo 1 - P 10 / 93. RY*( 1) C 6 0.53 0.93 0.020 5. BD ( 1)Mo 1 - P 10 / 96. RY*( 4) C 6 0.76 1.86 0.034 5. BD ( 1)Mo 1 - P 10 /101. RY*( 1) C 8 0.53 0.93 0.020 5. BD ( 1)Mo 1 - P 10 /104. RY*( 4) C 8 0.75 1.86 0.034 5. BD ( 1)Mo 1 - P 10 /109. RY*( 1) P 10 0.53 2.37 0.033 5. BD ( 1)Mo 1 - P 10 /112. RY*( 4) P 10 1.74 14.81 0.148 5. BD ( 1)Mo 1 - P 10 /159. BD*( 1)Mo 1 - C 2 4.54 0.74 0.052 5. BD ( 1)Mo 1 - P 10 /160. BD*( 1)Mo 1 - C 4 7.71 0.74 0.068 5. BD ( 1)Mo 1 - P 10 /161. BD*( 1)Mo 1 - C 6 4.05 0.72 0.048 5. BD ( 1)Mo 1 - P 10 /162. BD*( 1)Mo 1 - C 8 4.05 0.72 0.048 5. BD ( 1)Mo 1 - P 10 /163. BD*( 1)Mo 1 - P 10 4.08 0.72 0.049 5. BD ( 1)Mo 1 - P 10 /164. BD*( 1)Mo 1 - P 11 1.95 0.71 0.033 5. BD ( 1)Mo 1 - P 10 /165. BD*( 1) C 2 - O 3 0.77 0.93 0.024 5. BD ( 1)Mo 1 - P 10 /166. BD*( 2) C 2 - O 3 1.56 0.38 0.022 5. BD ( 1)Mo 1 - P 10 /171. BD*( 1) C 6 - O 7 0.66 0.93 0.023 5. BD ( 1)Mo 1 - P 10 /172. BD*( 2) C 6 - O 7 2.26 0.36 0.026 5. BD ( 1)Mo 1 - P 10 /173. BD*( 3) C 6 - O 7 0.60 0.36 0.013 5. BD ( 1)Mo 1 - P 10 /174. BD*( 1) C 8 - O 9 0.66 0.93 0.023 5. BD ( 1)Mo 1 - P 10 /175. BD*( 2) C 8 - O 9 2.26 0.36 0.026 5. BD ( 1)Mo 1 - P 10 /176. BD*( 3) C 8 - O 9 0.60 0.36 0.013 5. BD ( 1)Mo 1 - P 10 /177. BD*( 1) P 10 - C 12 1.74 0.56 0.029 5. BD ( 1)Mo 1 - P 10 /178. BD*( 1) P 10 - C 16 2.62 0.56 0.035 5. BD ( 1)Mo 1 - P 10 /179. BD*( 1) P 10 - C 32 1.75 0.56 0.029 5. BD ( 1)Mo 1 - P 10 /182. BD*( 1) P 11 - C 28 1.13 0.56 0.023 5. BD ( 1)Mo 1 - P 10 /183. BD*( 1) C 12 - H 13 2.19 0.82 0.039 5. BD ( 1)Mo 1 - P 10 /186. BD*( 1) C 16 - H 17 2.14 0.81 0.038 5. BD ( 1)Mo 1 - P 10 /199. BD*( 1) C 32 - H 34 2.19 0.82 0.039 6. BD ( 1)Mo 1 - P 11 / 68. RY*( 1)Mo 1 2.39 10.60 0.146 6. BD ( 1)Mo 1 - P 11 / 69. RY*( 2)Mo 1 0.52 1.17 0.023 6. BD ( 1)Mo 1 - P 11 / 70. RY*( 3)Mo 1 0.64 0.94 0.023 6. BD ( 1)Mo 1 - P 11 / 77. RY*( 1) C 2 1.53 0.95 0.035 6. BD ( 1)Mo 1 - P 11 / 85. RY*( 1) C 4 0.58 0.95 0.021 6. BD ( 1)Mo 1 - P 11 / 96. RY*( 4) C 6 0.67 1.86 0.032 6. BD ( 1)Mo 1 - P 11 /104. RY*( 4) C 8 0.67 1.86 0.032 6. BD ( 1)Mo 1 - P 11 /116. RY*( 4) P 11 1.62 14.94 0.143 6. BD ( 1)Mo 1 - P 11 /159. BD*( 1)Mo 1 - C 2 7.06 0.74 0.065 6. BD ( 1)Mo 1 - P 11 /160. BD*( 1)Mo 1 - C 4 4.40 0.74 0.051 6. BD ( 1)Mo 1 - P 11 /161. BD*( 1)Mo 1 - C 6 4.10 0.72 0.049 6. BD ( 1)Mo 1 - P 11 /162. BD*( 1)Mo 1 - C 8 4.10 0.72 0.049 6. BD ( 1)Mo 1 - P 11 /163. BD*( 1)Mo 1 - P 10 1.74 0.72 0.032 6. BD ( 1)Mo 1 - P 11 /164. BD*( 1)Mo 1 - P 11 3.91 0.71 0.047 6. BD ( 1)Mo 1 - P 11 /168. BD*( 1) C 4 - O 5 0.79 0.93 0.025 6. BD ( 1)Mo 1 - P 11 /169. BD*( 2) C 4 - O 5 1.10 0.38 0.019 6. BD ( 1)Mo 1 - P 11 /171. BD*( 1) C 6 - O 7 0.62 0.93 0.022 6. BD ( 1)Mo 1 - P 11 /172. BD*( 2) C 6 - O 7 0.84 0.36 0.016 6. BD ( 1)Mo 1 - P 11 /173. BD*( 3) C 6 - O 7 2.19 0.36 0.026 6. BD ( 1)Mo 1 - P 11 /174. BD*( 1) C 8 - O 9 0.62 0.93 0.022 6. BD ( 1)Mo 1 - P 11 /175. BD*( 2) C 8 - O 9 0.84 0.36 0.016 6. BD ( 1)Mo 1 - P 11 /176. BD*( 3) C 8 - O 9 2.20 0.36 0.026 6. BD ( 1)Mo 1 - P 11 /180. BD*( 1) P 11 - C 20 2.16 0.56 0.032 6. BD ( 1)Mo 1 - P 11 /181. BD*( 1) P 11 - C 24 2.16 0.56 0.032 6. BD ( 1)Mo 1 - P 11 /182. BD*( 1) P 11 - C 28 1.62 0.56 0.028 6. BD ( 1)Mo 1 - P 11 /190. BD*( 1) C 20 - H 22 2.19 0.81 0.039 6. BD ( 1)Mo 1 - P 11 /192. BD*( 1) C 24 - H 25 2.19 0.81 0.039 6. BD ( 1)Mo 1 - P 11 /195. BD*( 1) C 28 - H 29 2.11 0.82 0.038 7. BD ( 1) C 2 - O 3 / 62. LP ( 2)Mo 1 0.55 1.05 0.038 7. BD ( 1) C 2 - O 3 / 77. RY*( 1) C 2 2.05 1.73 0.054 7. BD ( 1) C 2 - O 3 /159. BD*( 1)Mo 1 - C 2 0.99 1.52 0.036 8. BD ( 2) C 2 - O 3 / 62. LP ( 2)Mo 1 1.56 0.33 0.036 9. BD ( 3) C 2 - O 3 / 61. LP ( 1)Mo 1 0.83 0.26 0.025 9. BD ( 3) C 2 - O 3 / 63. LP ( 3)Mo 1 1.60 0.31 0.034 10. BD ( 1) C 4 - O 5 / 85. RY*( 1) C 4 2.03 1.73 0.053 10. BD ( 1) C 4 - O 5 /160. BD*( 1)Mo 1 - C 4 1.09 1.52 0.037 11. BD ( 2) C 4 - O 5 / 62. LP ( 2)Mo 1 1.72 0.33 0.038 12. BD ( 3) C 4 - O 5 / 61. LP ( 1)Mo 1 1.01 0.26 0.028 12. BD ( 3) C 4 - O 5 / 63. LP ( 3)Mo 1 1.36 0.31 0.031 13. BD ( 1) C 6 - O 7 / 68. RY*( 1)Mo 1 0.89 11.42 0.090 13. BD ( 1) C 6 - O 7 / 93. RY*( 1) C 6 2.34 1.75 0.057 13. BD ( 1) C 6 - O 7 /104. RY*( 4) C 8 0.69 2.68 0.038 13. BD ( 1) C 6 - O 7 /161. BD*( 1)Mo 1 - C 6 0.73 1.54 0.031 14. BD ( 2) C 6 - O 7 / 61. LP ( 1)Mo 1 1.51 0.28 0.035 15. BD ( 3) C 6 - O 7 / 63. LP ( 3)Mo 1 1.39 0.33 0.033 16. BD ( 1) C 8 - O 9 / 68. RY*( 1)Mo 1 0.89 11.42 0.090 16. BD ( 1) C 8 - O 9 / 96. RY*( 4) C 6 0.69 2.68 0.038 16. BD ( 1) C 8 - O 9 /101. RY*( 1) C 8 2.34 1.75 0.057 16. BD ( 1) C 8 - O 9 /162. BD*( 1)Mo 1 - C 8 0.73 1.54 0.031 17. BD ( 2) C 8 - O 9 / 61. LP ( 1)Mo 1 1.51 0.28 0.035 18. BD ( 3) C 8 - O 9 / 63. LP ( 3)Mo 1 1.39 0.33 0.033 19. BD ( 1) P 10 - C 12 /178. BD*( 1) P 10 - C 16 0.62 0.72 0.019 19. BD ( 1) P 10 - C 12 /179. BD*( 1) P 10 - C 32 0.55 0.72 0.018 19. BD ( 1) P 10 - C 12 /187. BD*( 1) C 16 - H 18 1.43 0.97 0.033 19. BD ( 1) P 10 - C 12 /198. BD*( 1) C 32 - H 33 1.42 0.98 0.033 20. BD ( 1) P 10 - C 16 / 68. RY*( 1)Mo 1 0.58 10.76 0.071 20. BD ( 1) P 10 - C 16 /177. BD*( 1) P 10 - C 12 0.61 0.73 0.019 20. BD ( 1) P 10 - C 16 /179. BD*( 1) P 10 - C 32 0.61 0.73 0.019 20. BD ( 1) P 10 - C 16 /185. BD*( 1) C 12 - H 15 1.36 0.99 0.033 20. BD ( 1) P 10 - C 16 /200. BD*( 1) C 32 - H 35 1.36 0.99 0.033 21. BD ( 1) P 10 - C 32 /177. BD*( 1) P 10 - C 12 0.55 0.72 0.018 21. BD ( 1) P 10 - C 32 /178. BD*( 1) P 10 - C 16 0.62 0.72 0.019 21. BD ( 1) P 10 - C 32 /184. BD*( 1) C 12 - H 14 1.42 0.98 0.033 21. BD ( 1) P 10 - C 32 /188. BD*( 1) C 16 - H 19 1.43 0.97 0.033 22. BD ( 1) P 11 - C 20 /181. BD*( 1) P 11 - C 24 0.63 0.72 0.019 22. BD ( 1) P 11 - C 20 /182. BD*( 1) P 11 - C 28 0.59 0.73 0.019 22. BD ( 1) P 11 - C 20 /193. BD*( 1) C 24 - H 26 1.38 0.99 0.033 22. BD ( 1) P 11 - C 20 /197. BD*( 1) C 28 - H 31 1.37 0.99 0.033 23. BD ( 1) P 11 - C 24 /180. BD*( 1) P 11 - C 20 0.63 0.72 0.019 23. BD ( 1) P 11 - C 24 /182. BD*( 1) P 11 - C 28 0.59 0.73 0.019 23. BD ( 1) P 11 - C 24 /189. BD*( 1) C 20 - H 21 1.38 0.99 0.033 23. BD ( 1) P 11 - C 24 /196. BD*( 1) C 28 - H 30 1.37 0.99 0.033 24. BD ( 1) P 11 - C 28 /180. BD*( 1) P 11 - C 20 0.57 0.72 0.018 24. BD ( 1) P 11 - C 28 /181. BD*( 1) P 11 - C 24 0.57 0.72 0.018 24. BD ( 1) P 11 - C 28 /191. BD*( 1) C 20 - H 23 1.43 0.98 0.033 24. BD ( 1) P 11 - C 28 /194. BD*( 1) C 24 - H 27 1.43 0.98 0.033 25. BD ( 1) C 12 - H 13 /163. BD*( 1)Mo 1 - P 10 0.97 0.89 0.027 26. BD ( 1) C 12 - H 14 /179. BD*( 1) P 10 - C 32 1.75 0.73 0.032 27. BD ( 1) C 12 - H 15 /178. BD*( 1) P 10 - C 16 1.81 0.72 0.033 28. BD ( 1) C 16 - H 17 /163. BD*( 1)Mo 1 - P 10 0.89 0.90 0.026 29. BD ( 1) C 16 - H 18 /177. BD*( 1) P 10 - C 12 1.61 0.74 0.031 30. BD ( 1) C 16 - H 19 /179. BD*( 1) P 10 - C 32 1.61 0.74 0.031 31. BD ( 1) C 20 - H 21 /181. BD*( 1) P 11 - C 24 1.75 0.73 0.032 32. BD ( 1) C 20 - H 22 /164. BD*( 1)Mo 1 - P 11 0.91 0.89 0.026 33. BD ( 1) C 20 - H 23 /182. BD*( 1) P 11 - C 28 1.67 0.74 0.031 34. BD ( 1) C 24 - H 25 /164. BD*( 1)Mo 1 - P 11 0.91 0.89 0.026 35. BD ( 1) C 24 - H 26 /180. BD*( 1) P 11 - C 20 1.75 0.73 0.032 36. BD ( 1) C 24 - H 27 /182. BD*( 1) P 11 - C 28 1.67 0.74 0.031 37. BD ( 1) C 28 - H 29 /164. BD*( 1)Mo 1 - P 11 1.07 0.88 0.028 38. BD ( 1) C 28 - H 30 /181. BD*( 1) P 11 - C 24 1.72 0.72 0.032 39. BD ( 1) C 28 - H 31 /180. BD*( 1) P 11 - C 20 1.72 0.72 0.032 40. BD ( 1) C 32 - H 33 /177. BD*( 1) P 10 - C 12 1.75 0.73 0.032 41. BD ( 1) C 32 - H 34 /163. BD*( 1)Mo 1 - P 10 0.97 0.89 0.027 42. BD ( 1) C 32 - H 35 /178. BD*( 1) P 10 - C 16 1.81 0.72 0.033 43. CR ( 1)Mo 1 / 68. RY*( 1)Mo 1 2.90 12.54 0.171 43. CR ( 1)Mo 1 / 77. RY*( 1) C 2 2.89 2.90 0.082 43. CR ( 1)Mo 1 / 80. RY*( 4) C 2 0.73 3.83 0.047 43. CR ( 1)Mo 1 / 85. RY*( 1) C 4 2.81 2.89 0.080 43. CR ( 1)Mo 1 / 88. RY*( 4) C 4 0.75 3.84 0.048 43. CR ( 1)Mo 1 / 93. RY*( 1) C 6 2.42 2.87 0.074 43. CR ( 1)Mo 1 / 96. RY*( 4) C 6 0.85 3.80 0.051 43. CR ( 1)Mo 1 /101. RY*( 1) C 8 2.42 2.87 0.074 43. CR ( 1)Mo 1 /104. RY*( 4) C 8 0.85 3.80 0.051 43. CR ( 1)Mo 1 /109. RY*( 1) P 10 0.50 4.31 0.042 43. CR ( 1)Mo 1 /159. BD*( 1)Mo 1 - C 2 1.34 2.68 0.055 43. CR ( 1)Mo 1 /160. BD*( 1)Mo 1 - C 4 1.20 2.68 0.052 43. CR ( 1)Mo 1 /161. BD*( 1)Mo 1 - C 6 1.09 2.66 0.049 43. CR ( 1)Mo 1 /162. BD*( 1)Mo 1 - C 8 1.09 2.66 0.049 43. CR ( 1)Mo 1 /165. BD*( 1) C 2 - O 3 7.29 2.87 0.129 43. CR ( 1)Mo 1 /168. BD*( 1) C 4 - O 5 7.28 2.87 0.129 43. CR ( 1)Mo 1 /171. BD*( 1) C 6 - O 7 6.66 2.87 0.124 43. CR ( 1)Mo 1 /174. BD*( 1) C 8 - O 9 6.66 2.87 0.124 43. CR ( 1)Mo 1 /178. BD*( 1) P 10 - C 16 0.79 2.50 0.040 43. CR ( 1)Mo 1 /180. BD*( 1) P 11 - C 20 0.57 2.50 0.034 43. CR ( 1)Mo 1 /181. BD*( 1) P 11 - C 24 0.57 2.50 0.034 44. CR ( 2)Mo 1 /159. BD*( 1)Mo 1 - C 2 1.43 1.80 0.047 44. CR ( 2)Mo 1 /160. BD*( 1)Mo 1 - C 4 1.08 1.80 0.040 44. CR ( 2)Mo 1 /165. BD*( 1) C 2 - O 3 1.77 1.99 0.053 44. CR ( 2)Mo 1 /168. BD*( 1) C 4 - O 5 1.56 1.99 0.050 44. CR ( 2)Mo 1 /172. BD*( 2) C 6 - O 7 1.02 1.42 0.036 44. CR ( 2)Mo 1 /175. BD*( 2) C 8 - O 9 1.02 1.42 0.036 44. CR ( 2)Mo 1 /178. BD*( 1) P 10 - C 16 0.66 1.62 0.029 45. CR ( 3)Mo 1 / 68. RY*( 1)Mo 1 0.51 11.66 0.069 45. CR ( 3)Mo 1 /159. BD*( 1)Mo 1 - C 2 1.38 1.81 0.046 45. CR ( 3)Mo 1 /160. BD*( 1)Mo 1 - C 4 1.57 1.80 0.049 45. CR ( 3)Mo 1 /165. BD*( 1) C 2 - O 3 0.85 1.99 0.037 45. CR ( 3)Mo 1 /166. BD*( 2) C 2 - O 3 1.24 1.45 0.040 45. CR ( 3)Mo 1 /168. BD*( 1) C 4 - O 5 1.05 1.99 0.041 45. CR ( 3)Mo 1 /169. BD*( 2) C 4 - O 5 1.16 1.45 0.039 45. CR ( 3)Mo 1 /173. BD*( 3) C 6 - O 7 0.97 1.42 0.035 45. CR ( 3)Mo 1 /176. BD*( 3) C 8 - O 9 0.97 1.42 0.035 46. CR ( 4)Mo 1 / 93. RY*( 1) C 6 0.62 1.99 0.032 46. CR ( 4)Mo 1 /101. RY*( 1) C 8 0.62 1.99 0.032 46. CR ( 4)Mo 1 /161. BD*( 1)Mo 1 - C 6 0.71 1.78 0.033 46. CR ( 4)Mo 1 /162. BD*( 1)Mo 1 - C 8 0.71 1.78 0.033 46. CR ( 4)Mo 1 /167. BD*( 3) C 2 - O 3 1.41 1.43 0.042 46. CR ( 4)Mo 1 /170. BD*( 3) C 4 - O 5 1.39 1.43 0.042 46. CR ( 4)Mo 1 /171. BD*( 1) C 6 - O 7 2.57 1.99 0.064 46. CR ( 4)Mo 1 /174. BD*( 1) C 8 - O 9 2.57 1.99 0.064 47. CR ( 1) C 2 / 62. LP ( 2)Mo 1 0.73 10.05 0.136 47. CR ( 1) C 2 / 76. RY*( 9)Mo 1 0.59 10.78 0.071 47. CR ( 1) C 2 / 84. RY*( 4) O 3 0.64 10.90 0.074 47. CR ( 1) C 2 /159. BD*( 1)Mo 1 - C 2 1.02 10.53 0.095 47. CR ( 1) C 2 /165. BD*( 1) C 2 - O 3 1.17 10.71 0.100 48. CR ( 1) O 3 / 77. RY*( 1) C 2 6.10 19.54 0.310 48. CR ( 1) O 3 /159. BD*( 1)Mo 1 - C 2 1.05 19.33 0.131 49. CR ( 1) C 4 / 62. LP ( 2)Mo 1 0.57 10.05 0.120 49. CR ( 1) C 4 / 76. RY*( 9)Mo 1 0.54 10.78 0.068 49. CR ( 1) C 4 / 92. RY*( 4) O 5 0.66 10.90 0.076 49. CR ( 1) C 4 /160. BD*( 1)Mo 1 - C 4 1.16 10.52 0.101 49. CR ( 1) C 4 /168. BD*( 1) C 4 - O 5 1.13 10.71 0.098 50. CR ( 1) O 5 / 85. RY*( 1) C 4 6.09 19.53 0.309 50. CR ( 1) O 5 /160. BD*( 1)Mo 1 - C 4 1.06 19.32 0.131 51. CR ( 1) C 6 / 63. LP ( 3)Mo 1 0.68 10.06 0.127 51. CR ( 1) C 6 / 74. RY*( 7)Mo 1 0.64 10.78 0.074 51. CR ( 1) C 6 /100. RY*( 4) O 7 0.65 10.95 0.076 51. CR ( 1) C 6 /161. BD*( 1)Mo 1 - C 6 0.87 10.52 0.088 51. CR ( 1) C 6 /171. BD*( 1) C 6 - O 7 1.22 10.73 0.102 52. CR ( 1) O 7 / 93. RY*( 1) C 6 6.14 19.53 0.311 52. CR ( 1) O 7 /161. BD*( 1)Mo 1 - C 6 0.77 19.32 0.112 53. CR ( 1) C 8 / 63. LP ( 3)Mo 1 0.67 10.06 0.127 53. CR ( 1) C 8 / 74. RY*( 7)Mo 1 0.64 10.78 0.074 53. CR ( 1) C 8 /108. RY*( 4) O 9 0.65 10.95 0.076 53. CR ( 1) C 8 /162. BD*( 1)Mo 1 - C 8 0.87 10.52 0.088 53. CR ( 1) C 8 /174. BD*( 1) C 8 - O 9 1.22 10.73 0.102 54. CR ( 1) O 9 /101. RY*( 1) C 8 6.14 19.53 0.311 54. CR ( 1) O 9 /162. BD*( 1)Mo 1 - C 8 0.77 19.32 0.112 55. CR ( 1) C 12 /121. RY*( 1) H 13 0.75 10.92 0.081 55. CR ( 1) C 12 /122. RY*( 1) H 14 0.78 10.96 0.083 55. CR ( 1) C 12 /123. RY*( 1) H 15 0.82 10.96 0.085 56. CR ( 1) C 16 /111. RY*( 3) P 10 0.59 11.02 0.072 56. CR ( 1) C 16 /128. RY*( 1) H 17 0.77 10.93 0.082 56. CR ( 1) C 16 /129. RY*( 1) H 18 0.77 10.99 0.082 56. CR ( 1) C 16 /130. RY*( 1) H 19 0.77 10.99 0.082 57. CR ( 1) C 20 /135. RY*( 1) H 21 0.80 10.96 0.084 57. CR ( 1) C 20 /136. RY*( 1) H 22 0.76 10.92 0.081 57. CR ( 1) C 20 /137. RY*( 1) H 23 0.78 11.01 0.082 58. CR ( 1) C 24 /142. RY*( 1) H 25 0.76 10.92 0.081 58. CR ( 1) C 24 /143. RY*( 1) H 26 0.80 10.96 0.084 58. CR ( 1) C 24 /144. RY*( 1) H 27 0.78 11.01 0.083 59. CR ( 1) C 28 /115. RY*( 3) P 11 0.56 10.96 0.070 59. CR ( 1) C 28 /149. RY*( 1) H 29 0.74 10.94 0.080 59. CR ( 1) C 28 /150. RY*( 1) H 30 0.80 10.94 0.083 59. CR ( 1) C 28 /151. RY*( 1) H 31 0.80 10.94 0.083 60. CR ( 1) C 32 /156. RY*( 1) H 33 0.78 10.96 0.083 60. CR ( 1) C 32 /157. RY*( 1) H 34 0.75 10.92 0.081 60. CR ( 1) C 32 /158. RY*( 1) H 35 0.82 10.96 0.085 61. LP ( 1)Mo 1 / 73. RY*( 6)Mo 1 0.89 0.73 0.027 61. LP ( 1)Mo 1 / 78. RY*( 2) C 2 1.24 0.58 0.028 61. LP ( 1)Mo 1 / 87. RY*( 3) C 4 1.52 0.57 0.031 61. LP ( 1)Mo 1 / 95. RY*( 3) C 6 2.06 0.61 0.037 61. LP ( 1)Mo 1 /103. RY*( 3) C 8 2.06 0.61 0.037 61. LP ( 1)Mo 1 /167. BD*( 3) C 2 - O 3 17.75 0.16 0.053 61. LP ( 1)Mo 1 /170. BD*( 3) C 4 - O 5 21.15 0.16 0.058 61. LP ( 1)Mo 1 /172. BD*( 2) C 6 - O 7 37.31 0.15 0.074 61. LP ( 1)Mo 1 /173. BD*( 3) C 6 - O 7 1.83 0.15 0.016 61. LP ( 1)Mo 1 /175. BD*( 2) C 8 - O 9 37.30 0.15 0.074 61. LP ( 1)Mo 1 /176. BD*( 3) C 8 - O 9 1.84 0.15 0.016 61. LP ( 1)Mo 1 /177. BD*( 1) P 10 - C 12 0.55 0.35 0.014 61. LP ( 1)Mo 1 /179. BD*( 1) P 10 - C 32 0.55 0.35 0.014 61. LP ( 1)Mo 1 /180. BD*( 1) P 11 - C 20 0.58 0.35 0.015 61. LP ( 1)Mo 1 /181. BD*( 1) P 11 - C 24 0.58 0.35 0.015 62. LP ( 2)Mo 1 / 69. RY*( 2)Mo 1 1.48 0.90 0.039 62. LP ( 2)Mo 1 / 70. RY*( 3)Mo 1 1.94 0.67 0.039 62. LP ( 2)Mo 1 / 79. RY*( 3) C 2 0.74 0.56 0.022 62. LP ( 2)Mo 1 / 80. RY*( 4) C 2 0.54 1.62 0.032 62. LP ( 2)Mo 1 / 86. RY*( 2) C 4 1.34 0.58 0.030 62. LP ( 2)Mo 1 / 94. RY*( 2) C 6 0.51 0.55 0.018 62. LP ( 2)Mo 1 /102. RY*( 2) C 8 0.51 0.55 0.018 62. LP ( 2)Mo 1 /109. RY*( 1) P 10 1.56 2.10 0.062 62. LP ( 2)Mo 1 /111. RY*( 3) P 10 3.36 1.03 0.063 62. LP ( 2)Mo 1 /112. RY*( 4) P 10 1.78 14.54 0.174 62. LP ( 2)Mo 1 /113. RY*( 1) P 11 2.23 2.00 0.072 62. LP ( 2)Mo 1 /115. RY*( 3) P 11 3.44 0.98 0.062 62. LP ( 2)Mo 1 /116. RY*( 4) P 11 2.74 14.68 0.216 62. LP ( 2)Mo 1 /159. BD*( 1)Mo 1 - C 2 25.96 0.47 0.115 62. LP ( 2)Mo 1 /160. BD*( 1)Mo 1 - C 4 18.00 0.47 0.096 62. LP ( 2)Mo 1 /163. BD*( 1)Mo 1 - P 10 9.72 0.45 0.069 62. LP ( 2)Mo 1 /164. BD*( 1)Mo 1 - P 11 16.85 0.44 0.089 62. LP ( 2)Mo 1 /165. BD*( 1) C 2 - O 3 1.10 0.66 0.029 62. LP ( 2)Mo 1 /166. BD*( 2) C 2 - O 3 69.10 0.12 0.089 62. LP ( 2)Mo 1 /168. BD*( 1) C 4 - O 5 0.88 0.66 0.026 62. LP ( 2)Mo 1 /169. BD*( 2) C 4 - O 5 77.27 0.12 0.095 62. LP ( 2)Mo 1 /173. BD*( 3) C 6 - O 7 5.10 0.09 0.022 62. LP ( 2)Mo 1 /176. BD*( 3) C 8 - O 9 5.07 0.09 0.022 62. LP ( 2)Mo 1 /177. BD*( 1) P 10 - C 12 0.76 0.29 0.016 62. LP ( 2)Mo 1 /179. BD*( 1) P 10 - C 32 0.76 0.29 0.016 62. LP ( 2)Mo 1 /182. BD*( 1) P 11 - C 28 2.09 0.29 0.027 63. LP ( 3)Mo 1 / 75. RY*( 8)Mo 1 1.67 0.66 0.036 63. LP ( 3)Mo 1 / 94. RY*( 2) C 6 1.09 0.56 0.027 63. LP ( 3)Mo 1 / 96. RY*( 4) C 6 0.93 1.60 0.042 63. LP ( 3)Mo 1 /102. RY*( 2) C 8 1.08 0.56 0.027 63. LP ( 3)Mo 1 /104. RY*( 4) C 8 0.94 1.60 0.042 63. LP ( 3)Mo 1 /110. RY*( 2) P 10 0.79 0.75 0.027 63. LP ( 3)Mo 1 /114. RY*( 2) P 11 1.18 0.77 0.033 63. LP ( 3)Mo 1 /161. BD*( 1)Mo 1 - C 6 26.53 0.46 0.115 63. LP ( 3)Mo 1 /162. BD*( 1)Mo 1 - C 8 26.52 0.46 0.115 63. LP ( 3)Mo 1 /167. BD*( 3) C 2 - O 3 55.04 0.11 0.080 63. LP ( 3)Mo 1 /170. BD*( 3) C 4 - O 5 47.16 0.11 0.074 63. LP ( 3)Mo 1 /172. BD*( 2) C 6 - O 7 2.25 0.10 0.015 63. LP ( 3)Mo 1 /173. BD*( 3) C 6 - O 7 45.21 0.10 0.069 63. LP ( 3)Mo 1 /175. BD*( 2) C 8 - O 9 2.26 0.10 0.015 63. LP ( 3)Mo 1 /176. BD*( 3) C 8 - O 9 45.24 0.10 0.069 64. LP ( 1) O 3 / 68. RY*( 1)Mo 1 0.52 10.93 0.068 64. LP ( 1) O 3 / 77. RY*( 1) C 2 14.58 1.29 0.123 64. LP ( 1) O 3 /159. BD*( 1)Mo 1 - C 2 6.63 1.08 0.077 65. LP ( 1) O 5 / 85. RY*( 1) C 4 14.44 1.28 0.122 65. LP ( 1) O 5 /160. BD*( 1)Mo 1 - C 4 6.54 1.07 0.076 66. LP ( 1) O 7 / 93. RY*( 1) C 6 14.31 1.28 0.121 66. LP ( 1) O 7 /161. BD*( 1)Mo 1 - C 6 5.08 1.07 0.068 67. LP ( 1) O 9 /101. RY*( 1) C 8 14.31 1.28 0.121 67. LP ( 1) O 9 /162. BD*( 1)Mo 1 - C 8 5.08 1.07 0.068 159. BD*( 1)Mo 1 - C 2 / 68. RY*( 1)Mo 1 7.21 9.86 0.951 159. BD*( 1)Mo 1 - C 2 / 69. RY*( 2)Mo 1 4.72 0.43 0.161 159. BD*( 1)Mo 1 - C 2 / 70. RY*( 3)Mo 1 8.46 0.20 0.147 159. BD*( 1)Mo 1 - C 2 / 77. RY*( 1) C 2 1.48 0.21 0.059 159. BD*( 1)Mo 1 - C 2 / 79. RY*( 3) C 2 0.98 0.09 0.034 159. BD*( 1)Mo 1 - C 2 / 83. RY*( 3) O 3 0.66 1.79 0.124 159. BD*( 1)Mo 1 - C 2 / 85. RY*( 1) C 4 1.65 0.21 0.062 159. BD*( 1)Mo 1 - C 2 / 86. RY*( 2) C 4 3.85 0.11 0.073 159. BD*( 1)Mo 1 - C 2 / 88. RY*( 4) C 4 3.41 1.16 0.224 159. BD*( 1)Mo 1 - C 2 / 91. RY*( 3) O 5 1.10 1.77 0.159 159. BD*( 1)Mo 1 - C 2 / 92. RY*( 4) O 5 1.04 0.37 0.071 159. BD*( 1)Mo 1 - C 2 / 93. RY*( 1) C 6 1.83 0.18 0.062 159. BD*( 1)Mo 1 - C 2 / 96. RY*( 4) C 6 4.07 1.12 0.240 159. BD*( 1)Mo 1 - C 2 / 99. RY*( 3) O 7 0.93 1.68 0.143 159. BD*( 1)Mo 1 - C 2 /100. RY*( 4) O 7 1.64 0.41 0.093 159. BD*( 1)Mo 1 - C 2 /101. RY*( 1) C 8 1.83 0.18 0.062 159. BD*( 1)Mo 1 - C 2 /104. RY*( 4) C 8 4.07 1.12 0.240 159. BD*( 1)Mo 1 - C 2 /107. RY*( 3) O 9 0.94 1.68 0.143 159. BD*( 1)Mo 1 - C 2 /108. RY*( 4) O 9 1.64 0.41 0.093 159. BD*( 1)Mo 1 - C 2 /126. RY*( 3) C 16 0.85 0.13 0.037 159. BD*( 1)Mo 1 - C 2 /133. RY*( 3) C 20 3.63 0.04 0.044 159. BD*( 1)Mo 1 - C 2 /140. RY*( 3) C 24 3.71 0.04 0.044 160. BD*( 1)Mo 1 - C 4 / 68. RY*( 1)Mo 1 5.97 9.86 0.927 160. BD*( 1)Mo 1 - C 4 / 69. RY*( 2)Mo 1 4.06 0.43 0.160 160. BD*( 1)Mo 1 - C 4 / 70. RY*( 3)Mo 1 6.92 0.20 0.143 160. BD*( 1)Mo 1 - C 4 / 77. RY*( 1) C 2 1.59 0.21 0.066 160. BD*( 1)Mo 1 - C 4 / 79. RY*( 3) C 2 1.56 0.09 0.046 160. BD*( 1)Mo 1 - C 4 / 80. RY*( 4) C 2 2.83 1.15 0.217 160. BD*( 1)Mo 1 - C 4 / 83. RY*( 3) O 3 0.99 1.80 0.163 160. BD*( 1)Mo 1 - C 4 / 84. RY*( 4) O 3 0.85 0.38 0.069 160. BD*( 1)Mo 1 - C 4 / 85. RY*( 1) C 4 1.16 0.21 0.055 160. BD*( 1)Mo 1 - C 4 / 86. RY*( 2) C 4 0.56 0.11 0.030 160. BD*( 1)Mo 1 - C 4 / 93. RY*( 1) C 6 1.33 0.19 0.056 160. BD*( 1)Mo 1 - C 4 / 95. RY*( 3) C 6 1.95 0.08 0.048 160. BD*( 1)Mo 1 - C 4 / 96. RY*( 4) C 6 3.25 1.12 0.230 160. BD*( 1)Mo 1 - C 4 / 99. RY*( 3) O 7 0.76 1.68 0.138 160. BD*( 1)Mo 1 - C 4 /100. RY*( 4) O 7 1.34 0.41 0.090 160. BD*( 1)Mo 1 - C 4 /101. RY*( 1) C 8 1.33 0.19 0.056 160. BD*( 1)Mo 1 - C 4 /103. RY*( 3) C 8 1.96 0.08 0.048 160. BD*( 1)Mo 1 - C 4 /104. RY*( 4) C 8 3.25 1.12 0.230 160. BD*( 1)Mo 1 - C 4 /107. RY*( 3) O 9 0.76 1.68 0.138 160. BD*( 1)Mo 1 - C 4 /108. RY*( 4) O 9 1.34 0.41 0.090 160. BD*( 1)Mo 1 - C 4 /119. RY*( 3) C 12 1.43 0.08 0.041 160. BD*( 1)Mo 1 - C 4 /126. RY*( 3) C 16 0.97 0.13 0.043 160. BD*( 1)Mo 1 - C 4 /133. RY*( 3) C 20 2.67 0.04 0.041 160. BD*( 1)Mo 1 - C 4 /140. RY*( 3) C 24 2.73 0.04 0.041 160. BD*( 1)Mo 1 - C 4 /154. RY*( 3) C 32 1.41 0.08 0.041 160. BD*( 1)Mo 1 - C 4 /195. BD*( 1) C 28 - H 29 0.61 0.08 0.026 161. BD*( 1)Mo 1 - C 6 / 68. RY*( 1)Mo 1 7.59 9.88 0.946 161. BD*( 1)Mo 1 - C 6 / 69. RY*( 2)Mo 1 4.50 0.45 0.156 161. BD*( 1)Mo 1 - C 6 / 70. RY*( 3)Mo 1 9.81 0.22 0.162 161. BD*( 1)Mo 1 - C 6 / 74. RY*( 7)Mo 1 0.88 0.26 0.053 161. BD*( 1)Mo 1 - C 6 / 77. RY*( 1) C 2 1.95 0.24 0.070 161. BD*( 1)Mo 1 - C 6 / 78. RY*( 2) C 2 1.23 0.07 0.031 161. BD*( 1)Mo 1 - C 6 / 80. RY*( 4) C 2 3.29 1.17 0.214 161. BD*( 1)Mo 1 - C 6 / 83. RY*( 3) O 3 1.28 1.82 0.168 161. BD*( 1)Mo 1 - C 6 / 84. RY*( 4) O 3 1.01 0.40 0.070 161. BD*( 1)Mo 1 - C 6 / 85. RY*( 1) C 4 1.67 0.23 0.063 161. BD*( 1)Mo 1 - C 6 / 86. RY*( 2) C 4 0.62 0.13 0.031 161. BD*( 1)Mo 1 - C 6 / 87. RY*( 3) C 4 1.35 0.06 0.032 161. BD*( 1)Mo 1 - C 6 / 88. RY*( 4) C 4 3.38 1.18 0.218 161. BD*( 1)Mo 1 - C 6 / 91. RY*( 3) O 5 1.15 1.79 0.158 161. BD*( 1)Mo 1 - C 6 / 92. RY*( 4) O 5 1.00 0.40 0.069 161. BD*( 1)Mo 1 - C 6 / 93. RY*( 1) C 6 1.71 0.21 0.061 161. BD*( 1)Mo 1 - C 6 / 94. RY*( 2) C 6 0.92 0.10 0.033 161. BD*( 1)Mo 1 - C 6 /100. RY*( 4) O 7 0.76 0.43 0.063 161. BD*( 1)Mo 1 - C 6 /101. RY*( 1) C 8 4.08 0.21 0.095 161. BD*( 1)Mo 1 - C 6 /104. RY*( 4) C 8 3.47 1.14 0.217 161. BD*( 1)Mo 1 - C 6 /107. RY*( 3) O 9 1.09 1.70 0.150 161. BD*( 1)Mo 1 - C 6 /108. RY*( 4) O 9 2.04 0.43 0.103 161. BD*( 1)Mo 1 - C 6 /119. RY*( 3) C 12 1.18 0.10 0.038 161. BD*( 1)Mo 1 - C 6 /126. RY*( 3) C 16 0.80 0.15 0.038 161. BD*( 1)Mo 1 - C 6 /140. RY*( 3) C 24 2.15 0.06 0.040 161. BD*( 1)Mo 1 - C 6 /159. BD*( 1)Mo 1 - C 2 59.46 0.02 0.092 161. BD*( 1)Mo 1 - C 6 /160. BD*( 1)Mo 1 - C 4 57.53 0.02 0.091 161. BD*( 1)Mo 1 - C 6 /174. BD*( 1) C 8 - O 9 1.23 0.21 0.055 161. BD*( 1)Mo 1 - C 6 /190. BD*( 1) C 20 - H 22 0.51 0.09 0.023 161. BD*( 1)Mo 1 - C 6 /199. BD*( 1) C 32 - H 34 0.50 0.10 0.024 162. BD*( 1)Mo 1 - C 8 / 68. RY*( 1)Mo 1 7.59 9.88 0.946 162. BD*( 1)Mo 1 - C 8 / 69. RY*( 2)Mo 1 4.49 0.45 0.156 162. BD*( 1)Mo 1 - C 8 / 70. RY*( 3)Mo 1 9.81 0.22 0.162 162. BD*( 1)Mo 1 - C 8 / 74. RY*( 7)Mo 1 0.88 0.26 0.053 162. BD*( 1)Mo 1 - C 8 / 77. RY*( 1) C 2 1.95 0.24 0.070 162. BD*( 1)Mo 1 - C 8 / 78. RY*( 2) C 2 1.22 0.07 0.031 162. BD*( 1)Mo 1 - C 8 / 80. RY*( 4) C 2 3.29 1.17 0.214 162. BD*( 1)Mo 1 - C 8 / 83. RY*( 3) O 3 1.28 1.82 0.168 162. BD*( 1)Mo 1 - C 8 / 84. RY*( 4) O 3 1.01 0.40 0.070 162. BD*( 1)Mo 1 - C 8 / 85. RY*( 1) C 4 1.67 0.23 0.063 162. BD*( 1)Mo 1 - C 8 / 86. RY*( 2) C 4 0.62 0.13 0.031 162. BD*( 1)Mo 1 - C 8 / 87. RY*( 3) C 4 1.36 0.06 0.032 162. BD*( 1)Mo 1 - C 8 / 88. RY*( 4) C 4 3.38 1.18 0.218 162. BD*( 1)Mo 1 - C 8 / 91. RY*( 3) O 5 1.14 1.79 0.158 162. BD*( 1)Mo 1 - C 8 / 92. RY*( 4) O 5 1.00 0.40 0.069 162. BD*( 1)Mo 1 - C 8 / 93. RY*( 1) C 6 4.08 0.21 0.095 162. BD*( 1)Mo 1 - C 8 / 96. RY*( 4) C 6 3.47 1.14 0.217 162. BD*( 1)Mo 1 - C 8 / 99. RY*( 3) O 7 1.09 1.70 0.150 162. BD*( 1)Mo 1 - C 8 /100. RY*( 4) O 7 2.04 0.43 0.103 162. BD*( 1)Mo 1 - C 8 /101. RY*( 1) C 8 1.71 0.21 0.061 162. BD*( 1)Mo 1 - C 8 /102. RY*( 2) C 8 0.92 0.10 0.033 162. BD*( 1)Mo 1 - C 8 /108. RY*( 4) O 9 0.76 0.43 0.063 162. BD*( 1)Mo 1 - C 8 /126. RY*( 3) C 16 0.79 0.15 0.038 162. BD*( 1)Mo 1 - C 8 /133. RY*( 3) C 20 2.12 0.06 0.040 162. BD*( 1)Mo 1 - C 8 /154. RY*( 3) C 32 1.17 0.10 0.038 162. BD*( 1)Mo 1 - C 8 /159. BD*( 1)Mo 1 - C 2 59.35 0.02 0.092 162. BD*( 1)Mo 1 - C 8 /160. BD*( 1)Mo 1 - C 4 57.44 0.02 0.091 162. BD*( 1)Mo 1 - C 8 /171. BD*( 1) C 6 - O 7 1.23 0.21 0.055 162. BD*( 1)Mo 1 - C 8 /183. BD*( 1) C 12 - H 13 0.50 0.10 0.024 162. BD*( 1)Mo 1 - C 8 /192. BD*( 1) C 24 - H 25 0.51 0.09 0.023 163. BD*( 1)Mo 1 - P 10 / 68. RY*( 1)Mo 1 8.63 9.88 1.128 163. BD*( 1)Mo 1 - P 10 / 69. RY*( 2)Mo 1 3.53 0.45 0.155 163. BD*( 1)Mo 1 - P 10 / 70. RY*( 3)Mo 1 4.06 0.22 0.116 163. BD*( 1)Mo 1 - P 10 / 76. RY*( 9)Mo 1 1.18 0.28 0.071 163. BD*( 1)Mo 1 - P 10 / 77. RY*( 1) C 2 3.52 0.23 0.103 163. BD*( 1)Mo 1 - P 10 / 79. RY*( 3) C 2 0.94 0.11 0.039 163. BD*( 1)Mo 1 - P 10 / 80. RY*( 4) C 2 3.62 1.17 0.251 163. BD*( 1)Mo 1 - P 10 / 83. RY*( 3) O 3 1.37 1.81 0.195 163. BD*( 1)Mo 1 - P 10 / 84. RY*( 4) O 3 1.14 0.40 0.083 163. BD*( 1)Mo 1 - P 10 / 85. RY*( 1) C 4 5.55 0.23 0.127 163. BD*( 1)Mo 1 - P 10 / 86. RY*( 2) C 4 0.89 0.13 0.041 163. BD*( 1)Mo 1 - P 10 / 88. RY*( 4) C 4 2.81 1.18 0.222 163. BD*( 1)Mo 1 - P 10 / 91. RY*( 3) O 5 1.39 1.79 0.195 163. BD*( 1)Mo 1 - P 10 / 92. RY*( 4) O 5 1.47 0.39 0.094 163. BD*( 1)Mo 1 - P 10 / 93. RY*( 1) C 6 3.64 0.20 0.098 163. BD*( 1)Mo 1 - P 10 / 94. RY*( 2) C 6 1.26 0.10 0.043 163. BD*( 1)Mo 1 - P 10 / 96. RY*( 4) C 6 4.15 1.14 0.265 163. BD*( 1)Mo 1 - P 10 / 99. RY*( 3) O 7 1.18 1.70 0.175 163. BD*( 1)Mo 1 - P 10 /100. RY*( 4) O 7 1.79 0.43 0.108 163. BD*( 1)Mo 1 - P 10 /101. RY*( 1) C 8 3.64 0.20 0.098 163. BD*( 1)Mo 1 - P 10 /102. RY*( 2) C 8 1.29 0.10 0.043 163. BD*( 1)Mo 1 - P 10 /104. RY*( 4) C 8 4.15 1.14 0.265 163. BD*( 1)Mo 1 - P 10 /107. RY*( 3) O 9 1.18 1.70 0.175 163. BD*( 1)Mo 1 - P 10 /108. RY*( 4) O 9 1.80 0.43 0.108 163. BD*( 1)Mo 1 - P 10 /109. RY*( 1) P 10 5.59 1.65 0.372 163. BD*( 1)Mo 1 - P 10 /111. RY*( 3) P 10 1.94 0.58 0.130 163. BD*( 1)Mo 1 - P 10 /112. RY*( 4) P 10 5.33 14.09 1.073 163. BD*( 1)Mo 1 - P 10 /133. RY*( 3) C 20 1.62 0.06 0.039 163. BD*( 1)Mo 1 - P 10 /140. RY*( 3) C 24 1.64 0.06 0.039 163. BD*( 1)Mo 1 - P 10 /147. RY*( 3) C 28 0.53 0.23 0.044 163. BD*( 1)Mo 1 - P 10 /159. BD*( 1)Mo 1 - C 2 157.57 0.02 0.149 163. BD*( 1)Mo 1 - P 10 /160. BD*( 1)Mo 1 - C 4 0.93 0.02 0.012 163. BD*( 1)Mo 1 - P 10 /168. BD*( 1) C 4 - O 5 1.64 0.21 0.068 164. BD*( 1)Mo 1 - P 11 / 68. RY*( 1)Mo 1 9.35 9.89 1.106 164. BD*( 1)Mo 1 - P 11 / 69. RY*( 2)Mo 1 3.86 0.46 0.154 164. BD*( 1)Mo 1 - P 11 / 70. RY*( 3)Mo 1 4.30 0.23 0.115 164. BD*( 1)Mo 1 - P 11 / 76. RY*( 9)Mo 1 1.00 0.29 0.062 164. BD*( 1)Mo 1 - P 11 / 77. RY*( 1) C 2 5.80 0.24 0.128 164. BD*( 1)Mo 1 - P 11 / 80. RY*( 4) C 2 3.18 1.18 0.222 164. BD*( 1)Mo 1 - P 11 / 83. RY*( 3) O 3 1.62 1.83 0.200 164. BD*( 1)Mo 1 - P 11 / 84. RY*( 4) O 3 1.67 0.41 0.096 164. BD*( 1)Mo 1 - P 11 / 85. RY*( 1) C 4 3.91 0.24 0.103 164. BD*( 1)Mo 1 - P 11 / 88. RY*( 4) C 4 4.00 1.19 0.251 164. BD*( 1)Mo 1 - P 11 / 91. RY*( 3) O 5 1.61 1.80 0.198 164. BD*( 1)Mo 1 - P 11 / 92. RY*( 4) O 5 1.21 0.40 0.081 164. BD*( 1)Mo 1 - P 11 / 93. RY*( 1) C 6 3.56 0.22 0.094 164. BD*( 1)Mo 1 - P 11 / 94. RY*( 2) C 6 0.88 0.11 0.036 164. BD*( 1)Mo 1 - P 11 / 95. RY*( 3) C 6 1.91 0.11 0.053 164. BD*( 1)Mo 1 - P 11 / 96. RY*( 4) C 6 4.50 1.15 0.261 164. BD*( 1)Mo 1 - P 11 / 99. RY*( 3) O 7 1.30 1.71 0.173 164. BD*( 1)Mo 1 - P 11 /100. RY*( 4) O 7 1.96 0.44 0.108 164. BD*( 1)Mo 1 - P 11 /101. RY*( 1) C 8 3.56 0.22 0.094 164. BD*( 1)Mo 1 - P 11 /102. RY*( 2) C 8 0.91 0.11 0.036 164. BD*( 1)Mo 1 - P 11 /103. RY*( 3) C 8 1.92 0.11 0.053 164. BD*( 1)Mo 1 - P 11 /104. RY*( 4) C 8 4.50 1.15 0.261 164. BD*( 1)Mo 1 - P 11 /107. RY*( 3) O 9 1.30 1.71 0.173 164. BD*( 1)Mo 1 - P 11 /108. RY*( 4) O 9 1.96 0.44 0.108 164. BD*( 1)Mo 1 - P 11 /113. RY*( 1) P 11 6.11 1.56 0.356 164. BD*( 1)Mo 1 - P 11 /115. RY*( 3) P 11 2.28 0.53 0.127 164. BD*( 1)Mo 1 - P 11 /116. RY*( 4) P 11 5.72 14.23 1.049 164. BD*( 1)Mo 1 - P 11 /119. RY*( 3) C 12 1.47 0.11 0.047 164. BD*( 1)Mo 1 - P 11 /133. RY*( 3) C 20 0.81 0.07 0.028 164. BD*( 1)Mo 1 - P 11 /140. RY*( 3) C 24 0.83 0.07 0.028 164. BD*( 1)Mo 1 - P 11 /154. RY*( 3) C 32 1.46 0.11 0.047 164. BD*( 1)Mo 1 - P 11 /159. BD*( 1)Mo 1 - C 2 1.84 0.03 0.020 164. BD*( 1)Mo 1 - P 11 /160. BD*( 1)Mo 1 - C 4 87.34 0.03 0.137 164. BD*( 1)Mo 1 - P 11 /163. BD*( 1)Mo 1 - P 10 165.81 0.01 0.116 164. BD*( 1)Mo 1 - P 11 /165. BD*( 1) C 2 - O 3 1.68 0.22 0.066 166. BD*( 2) C 2 - O 3 / 79. RY*( 3) C 2 1.44 0.45 0.066 166. BD*( 2) C 2 - O 3 / 81. RY*( 1) O 3 1.78 0.86 0.102 166. BD*( 2) C 2 - O 3 /163. BD*( 1)Mo 1 - P 10 0.87 0.34 0.037 166. BD*( 2) C 2 - O 3 /165. BD*( 1) C 2 - O 3 2.04 0.54 0.084 167. BD*( 3) C 2 - O 3 / 78. RY*( 2) C 2 1.14 0.41 0.061 167. BD*( 3) C 2 - O 3 / 82. RY*( 2) O 3 1.43 0.84 0.098 169. BD*( 2) C 4 - O 5 / 86. RY*( 2) C 4 1.43 0.47 0.067 169. BD*( 2) C 4 - O 5 / 89. RY*( 1) O 5 1.76 0.86 0.103 169. BD*( 2) C 4 - O 5 /164. BD*( 1)Mo 1 - P 11 1.03 0.33 0.039 169. BD*( 2) C 4 - O 5 /168. BD*( 1) C 4 - O 5 1.73 0.55 0.079 170. BD*( 3) C 4 - O 5 / 87. RY*( 3) C 4 1.11 0.41 0.060 170. BD*( 3) C 4 - O 5 / 90. RY*( 2) O 5 1.41 0.85 0.098 172. BD*( 2) C 6 - O 7 / 95. RY*( 3) C 6 1.19 0.46 0.068 172. BD*( 2) C 6 - O 7 / 97. RY*( 1) O 7 1.34 0.84 0.098 172. BD*( 2) C 6 - O 7 /163. BD*( 1)Mo 1 - P 10 0.85 0.36 0.041 172. BD*( 2) C 6 - O 7 /170. BD*( 3) C 4 - O 5 1.80 0.01 0.010 173. BD*( 3) C 6 - O 7 / 94. RY*( 2) C 6 1.09 0.46 0.065 173. BD*( 3) C 6 - O 7 / 98. RY*( 2) O 7 1.31 0.84 0.098 173. BD*( 3) C 6 - O 7 /164. BD*( 1)Mo 1 - P 11 1.01 0.35 0.043 173. BD*( 3) C 6 - O 7 /167. BD*( 3) C 2 - O 3 1.86 0.01 0.009 173. BD*( 3) C 6 - O 7 /170. BD*( 3) C 4 - O 5 0.68 0.01 0.006 175. BD*( 2) C 8 - O 9 /103. RY*( 3) C 8 1.19 0.46 0.068 175. BD*( 2) C 8 - O 9 /105. RY*( 1) O 9 1.34 0.84 0.098 175. BD*( 2) C 8 - O 9 /163. BD*( 1)Mo 1 - P 10 0.85 0.36 0.041 175. BD*( 2) C 8 - O 9 /170. BD*( 3) C 4 - O 5 1.79 0.01 0.010 176. BD*( 3) C 8 - O 9 /102. RY*( 2) C 8 1.09 0.46 0.065 176. BD*( 3) C 8 - O 9 /106. RY*( 2) O 9 1.31 0.84 0.098 176. BD*( 3) C 8 - O 9 /164. BD*( 1)Mo 1 - P 11 1.01 0.35 0.043 176. BD*( 3) C 8 - O 9 /167. BD*( 3) C 2 - O 3 1.86 0.01 0.009 176. BD*( 3) C 8 - O 9 /170. BD*( 3) C 4 - O 5 0.68 0.01 0.006 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H18O4P2Mo) 1. BD ( 1)Mo 1 - C 2 1.91255 -0.55633 161(g),162(g),164(g),163(g) 160(g),68(g),159(g),83(v) 62(g),169(v),173(v),176(v) 178(v),80(g),165(g),171(v) 174(v),69(g),104(v),96(v) 168(v),70(g),85(v),93(v) 101(v),86(v) 2. BD ( 1)Mo 1 - C 4 1.91022 -0.55624 163(g),161(g),162(g),164(g) 159(g),68(g),166(v),62(g) 91(v),175(v),172(v),160(g) 88(g),171(v),174(v),168(g) 69(g),77(v),70(g),165(v) 104(v),96(v),93(v),101(v) 3. BD ( 1)Mo 1 - C 6 1.92631 -0.56113 162(g),159(g),160(g),163(g) 164(g),68(g),99(v),101(v) 170(v),96(g),167(v),161(g) 171(g),168(v),63(g),165(v) 181(v),85(v),77(v),177(v) 4. BD ( 1)Mo 1 - C 8 1.92632 -0.56113 161(g),159(g),160(g),163(g) 164(g),68(g),107(v),93(v) 170(v),104(g),167(v),162(g) 174(g),168(v),63(g),165(v) 180(v),85(v),77(v),179(v) 5. BD ( 1)Mo 1 - P 10 1.88295 -0.36040 160(g),159(g),163(g),161(g) 162(g),178(g),68(g),175(v) 172(v),199(v),183(v),186(v) 164(g),112(g),179(g),177(g) 166(v),85(v),182(v),165(v) 96(v),104(v),70(g),171(v) 174(v),77(v),173(v),176(v) 109(g),93(v),101(v) 6. BD ( 1)Mo 1 - P 11 1.88492 -0.36098 159(g),160(g),162(g),161(g) 164(g),68(g),190(v),192(v) 176(v),173(v),181(g),180(g) 195(v),163(g),116(g),182(g) 77(v),169(v),172(v),175(v) 168(v),96(v),104(v),70(g) 171(v),174(v),85(v),69(g) 7. BD ( 1) C 2 - O 3 1.99776 -1.13973 77(g),62(v),159(g) 8. BD ( 2) C 2 - O 3 1.99617 -0.42550 62(v),166(g) 9. BD ( 3) C 2 - O 3 1.99567 -0.40812 63(v),61(v) 10. BD ( 1) C 4 - O 5 1.99770 -1.14299 85(g),62(v),160(g) 11. BD ( 2) C 4 - O 5 1.99619 -0.42281 62(v) 12. BD ( 3) C 4 - O 5 1.99599 -0.40807 63(v),61(v) 13. BD ( 1) C 6 - O 7 1.99793 -1.17979 93(g),63(v),68(v),161(g) 104(r) 14. BD ( 2) C 6 - O 7 1.99466 -0.42827 61(v) 15. BD ( 3) C 6 - O 7 1.99442 -0.42884 63(v) 16. BD ( 1) C 8 - O 9 1.99793 -1.17979 101(g),63(v),68(v),162(g) 96(r) 17. BD ( 2) C 8 - O 9 1.99466 -0.42827 61(v) 18. BD ( 3) C 8 - O 9 1.99442 -0.42884 63(v) 19. BD ( 1) P 10 - C 12 1.98130 -0.52293 187(v),198(v),62(v),178(g) 61(v),179(g) 20. BD ( 1) P 10 - C 16 1.98134 -0.52755 185(v),200(v),177(g),179(g) 68(v) 21. BD ( 1) P 10 - C 32 1.98130 -0.52294 188(v),184(v),62(v),178(g) 61(v),177(g) 22. BD ( 1) P 11 - C 20 1.98155 -0.52552 193(v),197(v),181(g),182(g) 23. BD ( 1) P 11 - C 24 1.98155 -0.52552 189(v),196(v),180(g),182(g) 24. BD ( 1) P 11 - C 28 1.98110 -0.52272 62(v),191(v),194(v),181(g) 180(g) 25. BD ( 1) C 12 - H 13 1.99375 -0.53172 163(v) 26. BD ( 1) C 12 - H 14 1.98999 -0.52835 179(v) 27. BD ( 1) C 12 - H 15 1.98981 -0.52647 178(v) 28. BD ( 1) C 16 - H 17 1.99332 -0.53905 163(v) 29. BD ( 1) C 16 - H 18 1.99103 -0.53964 177(v) 30. BD ( 1) C 16 - H 19 1.99102 -0.53963 179(v) 31. BD ( 1) C 20 - H 21 1.99003 -0.53208 181(v) 32. BD ( 1) C 20 - H 22 1.99360 -0.53575 164(v) 33. BD ( 1) C 20 - H 23 1.99082 -0.53583 182(v) 34. BD ( 1) C 24 - H 25 1.99360 -0.53575 164(v) 35. BD ( 1) C 24 - H 26 1.99003 -0.53209 180(v) 36. BD ( 1) C 24 - H 27 1.99082 -0.53585 182(v) 37. BD ( 1) C 28 - H 29 1.99346 -0.53097 164(v) 38. BD ( 1) C 28 - H 30 1.98961 -0.52590 181(v) 39. BD ( 1) C 28 - H 31 1.98961 -0.52591 180(v) 40. BD ( 1) C 32 - H 33 1.98998 -0.52837 177(v) 41. BD ( 1) C 32 - H 34 1.99375 -0.53173 163(v) 42. BD ( 1) C 32 - H 35 1.98981 -0.52648 178(v) 43. CR ( 1)Mo 1 1.97797 -2.30156 165(v),168(v),171(v),174(v) 68(g),77(v),85(v),93(v) 101(v),159(g),160(g),161(g) 162(g),96(v),104(v),178(v) 88(v),80(v),181(v),180(v) 109(v) 44. CR ( 2)Mo 1 1.98969 -1.42372 165(v),168(v),159(g),160(g) 172(v),175(v),178(v) 45. CR ( 3)Mo 1 1.99018 -1.42448 160(g),159(g),166(v),169(v) 173(v),176(v),168(v),165(v) 68(g) 46. CR ( 4)Mo 1 1.99033 -1.42188 171(v),174(v),167(v),170(v) 161(g),162(g),93(v),101(v) 63(g) 47. CR ( 1) C 2 1.99887 -10.14486 62(v),165(g),159(g),84(v) 76(v) 48. CR ( 1) O 3 1.99983 -18.94576 77(v),159(v) 49. CR ( 1) C 4 1.99887 -10.14483 62(v),160(g),168(g),92(v) 76(v) 50. CR ( 1) O 5 1.99983 -18.94528 85(v),160(v) 51. CR ( 1) C 6 1.99908 -10.15891 63(v),171(g),161(g),100(v) 74(v) 52. CR ( 1) O 7 1.99983 -18.96653 93(v),161(v) 53. CR ( 1) C 8 1.99908 -10.15892 63(v),174(g),162(g),108(v) 74(v) 54. CR ( 1) O 9 1.99983 -18.96653 101(v),162(v) 55. CR ( 1) C 12 1.99937 -10.07665 123(v),122(v),121(v) 56. CR ( 1) C 16 1.99936 -10.08560 128(v),129(v),130(v),111(v) 57. CR ( 1) C 20 1.99937 -10.08142 135(v),137(v),136(v) 58. CR ( 1) C 24 1.99937 -10.08142 143(v),144(v),142(v) 59. CR ( 1) C 28 1.99937 -10.07592 150(v),151(v),149(v),115(v) 60. CR ( 1) C 32 1.99937 -10.07666 158(v),156(v),157(v) 61. LP ( 1)Mo 1 1.47576 -0.15233 172(v),175(v),170(v),167(v) 95(v),103(v),176(v),173(v) 87(v),78(v),73(g),180(v) 181(v),179(v),177(v) 62. LP ( 2)Mo 1 1.36821 -0.09256 169(v),166(v),159(g),160(g) 164(g),163(g),173(v),176(v) 115(v),111(v),116(v),113(v) 182(v),70(g),112(v),109(v) 69(g),86(v),165(v),168(v) 177(v),179(v),79(v),80(v) 102(v),94(v) 63. LP ( 3)Mo 1 1.32722 -0.09956 167(v),170(v),176(v),173(v) 161(g),162(g),175(v),172(v) 75(g),114(v),94(v),102(v) 104(v),96(v),110(v) 64. LP ( 1) O 3 1.97039 -0.69454 77(v),159(v),68(r) 65. LP ( 1) O 5 1.97064 -0.69394 85(v),160(v) 66. LP ( 1) O 7 1.97274 -0.71438 93(v),161(v) 67. LP ( 1) O 9 1.97274 -0.71438 101(v),162(v) 68. RY*( 1)Mo 1 0.00299 10.23629 69. RY*( 2)Mo 1 0.00140 0.80794 70. RY*( 3)Mo 1 0.00126 0.57932 71. RY*( 4)Mo 1 0.00115 0.19974 72. RY*( 5)Mo 1 0.00109 0.27310 73. RY*( 6)Mo 1 0.00102 0.57676 74. RY*( 7)Mo 1 0.00085 0.62010 75. RY*( 8)Mo 1 0.00078 0.55865 76. RY*( 9)Mo 1 0.00050 0.63786 77. RY*( 1) C 2 0.02034 0.59356 78. RY*( 2) C 2 0.00459 0.42469 79. RY*( 3) C 2 0.00407 0.47217 80. RY*( 4) C 2 0.00322 1.52647 81. RY*( 1) O 3 0.00129 0.87994 82. RY*( 2) O 3 0.00091 0.85600 83. RY*( 3) O 3 0.00033 2.17503 84. RY*( 4) O 3 0.00016 0.75707 85. RY*( 1) C 4 0.02022 0.58573 86. RY*( 2) C 4 0.00510 0.48973 87. RY*( 3) C 4 0.00467 0.42264 88. RY*( 4) C 4 0.00314 1.54012 89. RY*( 1) O 5 0.00116 0.88597 90. RY*( 2) O 5 0.00091 0.85787 91. RY*( 3) O 5 0.00034 2.14635 92. RY*( 4) O 5 0.00016 0.75350 93. RY*( 1) C 6 0.02037 0.56548 94. RY*( 2) C 6 0.00378 0.45847 95. RY*( 3) C 6 0.00364 0.46070 96. RY*( 4) C 6 0.00316 1.49775 97. RY*( 1) O 7 0.00093 0.84122 98. RY*( 2) O 7 0.00089 0.84128 99. RY*( 3) O 7 0.00032 2.05819 100. RY*( 4) O 7 0.00015 0.78666 101. RY*( 1) C 8 0.02037 0.56550 102. RY*( 2) C 8 0.00377 0.45898 103. RY*( 3) C 8 0.00364 0.46074 104. RY*( 4) C 8 0.00316 1.49693 105. RY*( 1) O 9 0.00093 0.84120 106. RY*( 2) O 9 0.00089 0.84126 107. RY*( 3) O 9 0.00032 2.05809 108. RY*( 4) O 9 0.00015 0.78680 109. RY*( 1) P 10 0.00240 2.00833 110. RY*( 2) P 10 0.00200 0.64838 111. RY*( 3) P 10 0.00167 0.93590 112. RY*( 4) P 10 0.00038 14.44900 113. RY*( 1) P 11 0.00238 1.90938 114. RY*( 2) P 11 0.00197 0.67192 115. RY*( 3) P 11 0.00190 0.88300 116. RY*( 4) P 11 0.00037 14.58268 117. RY*( 1) C 12 0.00304 0.59630 118. RY*( 2) C 12 0.00178 0.33634 119. RY*( 3) C 12 0.00099 0.46034 120. RY*( 4) C 12 0.00008 0.69717 121. RY*( 1) H 13 0.00143 0.84685 122. RY*( 1) H 14 0.00073 0.88441 123. RY*( 1) H 15 0.00065 0.88417 124. RY*( 1) C 16 0.00297 0.59199 125. RY*( 2) C 16 0.00168 0.33158 126. RY*( 3) C 16 0.00063 0.50624 127. RY*( 4) C 16 0.00010 0.66937 128. RY*( 1) H 17 0.00157 0.84813 129. RY*( 1) H 18 0.00083 0.90296 130. RY*( 1) H 19 0.00083 0.90285 131. RY*( 1) C 20 0.00293 0.59100 132. RY*( 2) C 20 0.00171 0.33334 133. RY*( 3) C 20 0.00071 0.42147 134. RY*( 4) C 20 0.00007 0.71391 135. RY*( 1) H 21 0.00075 0.87923 136. RY*( 1) H 22 0.00149 0.84099 137. RY*( 1) H 23 0.00079 0.92374 138. RY*( 1) C 24 0.00293 0.59128 139. RY*( 2) C 24 0.00171 0.33335 140. RY*( 3) C 24 0.00070 0.42072 141. RY*( 4) C 24 0.00007 0.71434 142. RY*( 1) H 25 0.00149 0.84094 143. RY*( 1) H 26 0.00075 0.87932 144. RY*( 1) H 27 0.00079 0.92436 145. RY*( 1) C 28 0.00327 0.56298 146. RY*( 2) C 28 0.00186 0.33310 147. RY*( 3) C 28 0.00094 0.59470 148. RY*( 4) C 28 0.00007 0.64168 149. RY*( 1) H 29 0.00140 0.86576 150. RY*( 1) H 30 0.00064 0.86655 151. RY*( 1) H 31 0.00064 0.86641 152. RY*( 1) C 32 0.00304 0.59602 153. RY*( 2) C 32 0.00178 0.33630 154. RY*( 3) C 32 0.00099 0.46087 155. RY*( 4) C 32 0.00008 0.69707 156. RY*( 1) H 33 0.00073 0.88432 157. RY*( 1) H 34 0.00143 0.84693 158. RY*( 1) H 35 0.00065 0.88397 159. BD*( 1)Mo 1 - C 2 0.12214 0.38053 160(g),163(g),161(g),162(g) 70(g),68(g),69(g),104(v) 96(v),86(v),140(r),133(r) 88(v),62(g),108(r),100(r) 101(v),93(v),85(v),77(g) 91(r),92(r),79(g),164(g) 107(r),99(r),126(r),83(v) 72(g) 160. BD*( 1)Mo 1 - C 4 0.10620 0.37956 159(g),164(g),161(g),162(g) 70(g),68(g),69(g),72(g) 104(v),96(v),80(v),140(r) 133(r),103(v),95(v),79(v) 119(r),154(r),108(r),100(r) 77(v),62(g),101(v),93(v) 83(r),85(g),126(r),84(r) 107(r),99(r),195(r),86(g) 161. BD*( 1)Mo 1 - C 6 0.13053 0.35802 162(g),163(g),164(g),160(g) 159(g),70(g),68(g),69(g) 101(v),104(v),88(v),80(v) 72(g),63(g),140(r),108(r) 77(v),93(g),85(v),87(v) 83(r),78(v),119(r),91(r) 174(v),107(r),84(r),92(r) 94(g),74(g),126(r),100(v) 86(v),177(v),181(v) 162. BD*( 1)Mo 1 - C 8 0.13053 0.35799 161(g),163(g),164(g),160(g) 159(g),70(g),68(g),69(g) 93(v),96(v),88(v),80(v) 72(g),63(g),133(r),100(r) 77(v),101(g),85(v),87(v) 83(r),78(v),154(r),171(v) 91(r),99(r),84(r),92(r) 102(g),74(g),126(r),108(v) 179(v),86(v),180(v) 163. BD*( 1)Mo 1 - P 10 0.10368 0.36059 161(g),162(g),164(g),159(g) 68(g),109(g),112(g),85(v) 96(v),104(v),70(g),80(v) 69(g),93(v),101(v),77(v) 88(v),111(g),108(r),100(r) 140(r),133(r),92(r),168(v) 91(r),83(r),102(v),94(v) 76(g),99(r),107(r),84(r) 182(v),79(v),86(v),62(g) 147(r) 164. BD*( 1)Mo 1 - P 11 0.11745 0.34934 162(g),161(g),163(g),160(g) 68(g),72(g),113(g),116(g) 77(v),96(v),104(v),70(g) 88(v),69(g),85(v),80(v) 101(v),93(v),115(g),108(r) 100(r),103(v),95(v),84(r) 83(r),91(r),165(v),119(r) 154(r),62(g),99(r),107(r) 92(r),76(g),159(g),102(v) 94(v),140(v),133(v),177(v) 179(v) 165. BD*( 1) C 2 - O 3 0.01520 0.56607 166. BD*( 2) C 2 - O 3 0.23399 0.02290 169(r),62(v),165(g),81(g) 79(g),163(v) 167. BD*( 3) C 2 - O 3 0.19938 0.01157 63(v),61(v),170(r),82(g) 78(g),173(r),176(r) 168. BD*( 1) C 4 - O 5 0.01400 0.56969 169. BD*( 2) C 4 - O 5 0.22777 0.02386 166(r),62(v),89(g),168(g) 86(g),164(v) 170. BD*( 3) C 4 - O 5 0.19648 0.01231 63(v),61(v),167(r),90(g) 87(g),172(r),175(r) 171. BD*( 1) C 6 - O 7 0.01056 0.57284 172. BD*( 2) C 6 - O 7 0.18728 -0.00058 175(r),61(v),97(g),95(g) 170(r),163(v) 173. BD*( 3) C 6 - O 7 0.18351 0.00019 176(r),63(v),98(g),94(g) 167(r),164(v),62(v) 174. BD*( 1) C 8 - O 9 0.01056 0.57285 175. BD*( 2) C 8 - O 9 0.18728 -0.00059 172(r),61(v),105(g),103(g) 170(r),163(v) 176. BD*( 3) C 8 - O 9 0.18352 0.00018 173(r),63(v),106(g),102(g) 167(r),164(v),62(v) 177. BD*( 1) P 10 - C 12 0.02985 0.20082 178. BD*( 1) P 10 - C 16 0.03953 0.19501 179. BD*( 1) P 10 - C 32 0.02985 0.20082 180. BD*( 1) P 11 - C 20 0.03316 0.19768 181. BD*( 1) P 11 - C 24 0.03317 0.19767 182. BD*( 1) P 11 - C 28 0.02989 0.20211 183. BD*( 1) C 12 - H 13 0.00829 0.45666 184. BD*( 1) C 12 - H 14 0.00453 0.46192 185. BD*( 1) C 12 - H 15 0.00435 0.46714 186. BD*( 1) C 16 - H 17 0.00903 0.45075 187. BD*( 1) C 16 - H 18 0.00470 0.44868 188. BD*( 1) C 16 - H 19 0.00470 0.44863 189. BD*( 1) C 20 - H 21 0.00451 0.46011 190. BD*( 1) C 20 - H 22 0.00855 0.45226 191. BD*( 1) C 20 - H 23 0.00470 0.45303 192. BD*( 1) C 24 - H 25 0.00855 0.45225 193. BD*( 1) C 24 - H 26 0.00451 0.46011 194. BD*( 1) C 24 - H 27 0.00470 0.45305 195. BD*( 1) C 28 - H 29 0.00841 0.45869 196. BD*( 1) C 28 - H 30 0.00436 0.46600 197. BD*( 1) C 28 - H 31 0.00435 0.46598 198. BD*( 1) C 32 - H 33 0.00453 0.46189 199. BD*( 1) C 32 - H 34 0.00829 0.45667 200. BD*( 1) C 32 - H 35 0.00435 0.46712 ------------------------------- Total Lewis 179.12624 ( 98.4210%) Valence non-Lewis 2.66090 ( 1.4620%) Rydberg non-Lewis 0.21286 ( 0.1170%) ------------------------------- Total unit 1 182.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7504 LenP2D= 44846. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -10.9277 -5.1853 -0.0008 -0.0007 -0.0005 6.4180 Low frequencies --- 7.5828 32.7902 52.1884 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 33.5835027 42.1963259 230.9660994 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 -- -5.4943 32.6402 52.1882 Red. masses -- 2.9590 3.0786 6.1966 Frc consts -- 0.0001 0.0019 0.0099 IR Inten -- 0.2124 0.1289 0.0397 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.13 3 8 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.26 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.10 5 8 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 -0.19 6 6 0.00 0.03 0.01 0.03 -0.02 -0.01 0.10 0.03 -0.01 7 8 0.00 0.04 0.01 0.06 -0.03 -0.01 0.19 0.05 -0.01 8 6 0.00 -0.03 0.01 -0.03 0.02 -0.01 -0.10 -0.02 -0.01 9 8 0.00 -0.04 0.01 -0.06 0.03 -0.01 -0.20 -0.04 -0.01 10 15 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 11 15 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.06 12 6 0.12 0.15 -0.11 0.00 0.02 0.02 0.07 -0.02 -0.14 13 1 0.10 0.14 -0.09 0.00 0.01 0.03 0.06 -0.02 -0.18 14 1 0.19 0.26 -0.04 0.00 0.04 0.02 0.11 -0.02 -0.11 15 1 0.13 0.15 -0.25 0.01 0.01 0.00 0.07 -0.02 -0.14 16 6 0.00 0.00 0.24 0.00 0.00 0.04 0.00 0.00 -0.09 17 1 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 -0.12 18 1 -0.11 -0.10 0.34 -0.06 0.00 0.08 -0.02 0.01 -0.08 19 1 0.11 0.10 0.33 0.06 0.00 0.08 0.02 -0.01 -0.08 20 6 0.02 0.01 -0.05 -0.12 0.15 -0.10 -0.05 -0.11 0.16 21 1 0.05 0.02 -0.04 -0.21 0.24 -0.04 -0.13 -0.18 0.12 22 1 0.02 0.02 -0.07 -0.11 0.13 -0.08 -0.02 -0.14 0.27 23 1 0.02 0.01 -0.03 -0.12 0.16 -0.24 -0.03 -0.09 0.15 24 6 -0.03 -0.01 -0.05 0.12 -0.15 -0.10 0.06 0.11 0.16 25 1 -0.02 -0.02 -0.07 0.11 -0.13 -0.08 0.03 0.14 0.27 26 1 -0.05 -0.02 -0.04 0.21 -0.24 -0.04 0.14 0.18 0.12 27 1 -0.02 -0.01 -0.03 0.12 -0.16 -0.24 0.04 0.08 0.15 28 6 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 0.00 0.07 29 1 0.00 0.00 -0.08 0.00 0.00 0.23 0.00 0.00 0.14 30 1 0.02 0.01 -0.05 -0.08 0.11 0.34 -0.03 -0.06 0.03 31 1 -0.02 -0.01 -0.05 0.08 -0.11 0.34 0.03 0.06 0.03 32 6 -0.12 -0.15 -0.11 0.00 -0.01 0.02 -0.07 0.01 -0.13 33 1 -0.19 -0.26 -0.04 0.00 -0.04 0.02 -0.11 0.02 -0.11 34 1 -0.10 -0.14 -0.09 0.00 0.00 0.03 -0.06 0.01 -0.18 35 1 -0.13 -0.16 -0.25 -0.01 -0.01 0.00 -0.07 0.02 -0.14 4 5 6 A A A Frequencies -- 53.6610 55.3931 66.3726 Red. masses -- 8.9235 10.8214 5.6739 Frc consts -- 0.0151 0.0196 0.0147 IR Inten -- 1.2294 0.3622 0.4136 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 2 6 0.06 -0.06 0.00 0.09 -0.10 0.00 0.00 0.00 0.05 3 8 0.15 -0.15 -0.01 0.19 -0.21 0.00 0.00 0.00 0.04 4 6 0.00 0.01 0.00 0.12 0.10 0.00 0.00 0.00 0.00 5 8 -0.02 0.00 0.00 0.24 0.21 0.00 0.00 0.00 -0.06 6 6 -0.05 0.16 0.00 -0.17 -0.06 0.00 0.01 -0.12 0.08 7 8 -0.12 0.37 -0.01 -0.38 -0.14 0.01 0.01 -0.26 0.08 8 6 -0.05 0.17 0.01 -0.16 -0.06 0.00 -0.01 0.12 0.08 9 8 -0.12 0.37 0.01 -0.38 -0.14 -0.01 -0.01 0.26 0.08 10 15 -0.06 -0.06 0.00 0.06 0.06 0.00 0.00 0.00 -0.04 11 15 0.08 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 12 6 -0.06 -0.10 0.00 0.05 0.14 0.00 0.11 -0.07 -0.12 13 1 -0.07 -0.12 0.00 0.09 0.19 0.01 0.11 -0.06 -0.22 14 1 -0.07 -0.09 0.00 0.06 0.11 0.00 0.18 -0.13 -0.09 15 1 -0.03 -0.11 0.01 -0.01 0.16 -0.01 0.11 -0.07 -0.10 16 6 -0.09 -0.06 0.00 0.17 0.04 0.00 0.00 0.00 -0.12 17 1 -0.09 -0.07 0.00 0.20 0.09 0.00 0.00 0.00 -0.17 18 1 -0.09 -0.05 0.00 0.19 0.01 0.00 -0.02 0.04 -0.12 19 1 -0.09 -0.05 0.00 0.19 0.01 0.00 0.02 -0.04 -0.12 20 6 0.14 -0.08 -0.01 0.03 -0.01 0.00 0.09 0.07 -0.09 21 1 0.12 -0.08 0.00 0.04 -0.01 0.00 0.23 0.12 -0.07 22 1 0.17 -0.12 -0.01 0.03 -0.01 -0.01 0.04 0.13 -0.21 23 1 0.17 -0.04 -0.01 0.03 0.00 0.02 0.05 0.02 -0.02 24 6 0.14 -0.09 0.00 0.03 -0.01 0.00 -0.09 -0.07 -0.09 25 1 0.17 -0.13 0.00 0.03 -0.01 0.01 -0.04 -0.13 -0.21 26 1 0.11 -0.09 0.00 0.04 -0.01 0.00 -0.23 -0.12 -0.06 27 1 0.17 -0.05 0.00 0.03 0.00 -0.02 -0.05 -0.02 -0.02 28 6 0.04 -0.18 0.00 0.00 -0.01 0.00 0.00 0.00 -0.09 29 1 0.08 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 30 1 0.00 -0.19 0.00 0.01 -0.01 0.00 0.05 0.02 -0.08 31 1 0.00 -0.19 0.00 0.01 -0.01 0.00 -0.05 -0.02 -0.08 32 6 -0.06 -0.10 0.00 0.05 0.14 0.00 -0.11 0.07 -0.12 33 1 -0.06 -0.09 0.00 0.06 0.12 0.00 -0.18 0.13 -0.09 34 1 -0.07 -0.12 0.00 0.09 0.19 0.00 -0.11 0.06 -0.22 35 1 -0.03 -0.11 -0.01 -0.01 0.16 0.01 -0.11 0.07 -0.09 7 8 9 A A A Frequencies -- 76.4617 82.6993 83.6296 Red. masses -- 6.2322 8.1716 14.5701 Frc consts -- 0.0215 0.0329 0.0600 IR Inten -- 0.6899 0.7726 0.0162 Atom AN X Y Z X Y Z X Y Z 1 42 0.03 0.06 0.00 -0.08 0.05 0.00 0.00 0.00 0.00 2 6 -0.03 0.13 0.00 0.02 -0.07 0.00 0.00 0.00 0.17 3 8 -0.12 0.22 0.00 0.16 -0.21 0.00 0.00 0.00 0.43 4 6 0.04 0.07 0.00 0.00 0.13 0.00 0.00 0.00 -0.20 5 8 0.06 0.09 0.00 0.10 0.22 0.00 0.00 0.00 -0.48 6 6 -0.03 -0.03 0.00 0.05 -0.02 0.00 -0.16 0.02 0.00 7 8 -0.10 -0.15 0.01 0.25 -0.11 0.00 -0.44 0.05 0.00 8 6 -0.03 -0.03 0.00 0.05 -0.02 0.00 0.16 -0.02 0.00 9 8 -0.10 -0.15 -0.01 0.25 -0.11 0.00 0.43 -0.05 0.00 10 15 -0.07 -0.03 0.00 -0.11 0.05 0.00 0.00 0.00 0.03 11 15 0.11 -0.01 0.00 0.00 -0.04 0.00 0.00 0.00 -0.01 12 6 -0.06 -0.15 0.01 -0.12 0.09 0.00 -0.03 0.01 0.05 13 1 -0.12 -0.22 0.00 -0.10 0.12 0.01 -0.03 0.00 0.07 14 1 -0.08 -0.11 0.00 -0.12 0.09 0.00 -0.05 0.01 0.04 15 1 0.03 -0.19 0.02 -0.15 0.10 -0.01 -0.03 0.01 0.06 16 6 -0.22 -0.01 0.00 -0.05 0.04 0.00 0.00 0.00 0.03 17 1 -0.26 -0.07 0.00 -0.03 0.07 0.00 0.00 0.00 0.06 18 1 -0.23 0.03 0.00 -0.03 0.02 0.00 0.02 -0.01 0.03 19 1 -0.23 0.03 0.00 -0.03 0.02 0.00 -0.02 0.01 0.03 20 6 0.16 -0.01 0.00 0.11 -0.06 0.00 0.02 0.02 -0.03 21 1 0.17 -0.01 0.00 0.08 -0.07 0.00 0.06 0.03 -0.03 22 1 0.16 -0.02 -0.02 0.16 -0.12 -0.01 0.01 0.04 -0.07 23 1 0.16 -0.01 0.01 0.16 0.01 0.02 0.01 0.00 -0.01 24 6 0.16 -0.02 0.00 0.11 -0.06 0.00 -0.02 -0.02 -0.03 25 1 0.16 -0.02 0.02 0.16 -0.12 0.01 -0.01 -0.04 -0.07 26 1 0.18 -0.02 0.00 0.08 -0.07 0.00 -0.06 -0.03 -0.03 27 1 0.16 -0.01 -0.02 0.16 0.00 -0.02 -0.01 0.00 -0.01 28 6 0.08 -0.09 0.00 -0.08 -0.21 0.00 0.00 0.00 -0.02 29 1 0.11 -0.12 0.00 0.00 -0.29 0.00 0.00 0.00 -0.03 30 1 0.05 -0.09 0.00 -0.14 -0.22 0.00 0.01 0.01 -0.02 31 1 0.05 -0.09 0.00 -0.14 -0.23 0.00 -0.01 -0.01 -0.02 32 6 -0.06 -0.15 -0.01 -0.12 0.09 0.00 0.03 -0.01 0.05 33 1 -0.08 -0.11 0.00 -0.12 0.09 0.00 0.05 -0.01 0.04 34 1 -0.12 -0.23 0.00 -0.10 0.12 -0.01 0.03 0.00 0.07 35 1 0.03 -0.19 -0.02 -0.15 0.10 0.01 0.03 -0.01 0.06 10 11 12 A A A Frequencies -- 91.5389 91.6367 136.8354 Red. masses -- 10.9222 12.9193 3.4376 Frc consts -- 0.0539 0.0639 0.0379 IR Inten -- 0.9387 0.9050 0.0128 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.01 -0.09 0.03 0.09 -0.01 0.02 0.01 0.00 2 6 -0.01 0.00 0.12 0.15 -0.03 0.01 0.00 0.01 0.00 3 8 -0.03 0.02 0.42 0.36 -0.25 0.04 0.04 -0.03 0.00 4 6 0.01 0.01 0.11 -0.16 -0.09 0.01 -0.01 0.00 0.00 5 8 0.04 0.03 0.42 -0.48 -0.36 0.04 0.03 0.02 0.00 6 6 -0.02 -0.08 -0.11 -0.01 -0.02 -0.01 0.01 0.00 0.00 7 8 -0.04 -0.24 -0.10 -0.07 -0.20 0.00 0.01 0.00 0.00 8 6 0.02 0.08 -0.11 -0.01 -0.01 -0.02 0.01 0.00 0.00 9 8 0.05 0.27 -0.10 -0.06 -0.15 -0.02 0.00 0.00 0.00 10 15 0.00 0.00 -0.03 -0.03 0.05 0.00 0.02 0.11 0.00 11 15 0.00 -0.01 -0.06 0.06 0.09 -0.01 0.02 -0.11 0.00 12 6 -0.09 0.07 0.03 -0.03 0.00 0.00 0.04 0.01 -0.01 13 1 -0.08 0.06 0.12 -0.08 -0.06 0.03 -0.06 -0.12 0.03 14 1 -0.15 0.12 0.01 -0.05 0.05 0.00 0.02 0.14 0.00 15 1 -0.09 0.07 0.00 0.04 -0.03 -0.01 0.20 -0.04 -0.07 16 6 0.01 -0.01 0.03 -0.12 0.07 0.00 -0.20 0.16 0.00 17 1 0.01 0.00 0.06 -0.15 0.02 0.01 -0.28 0.03 0.01 18 1 0.02 -0.04 0.03 -0.13 0.09 0.00 -0.23 0.23 -0.01 19 1 0.00 0.03 0.03 -0.14 0.10 0.00 -0.25 0.24 -0.01 20 6 -0.10 -0.07 0.00 0.07 0.09 -0.01 -0.11 -0.12 0.02 21 1 -0.23 -0.10 -0.02 0.09 0.10 -0.01 -0.09 -0.14 0.01 22 1 -0.07 -0.10 0.12 0.07 0.10 -0.02 -0.17 -0.03 0.06 23 1 -0.08 -0.03 -0.07 0.07 0.09 0.00 -0.18 -0.21 0.01 24 6 0.09 0.05 -0.01 0.09 0.10 0.01 -0.12 -0.13 -0.02 25 1 0.06 0.08 0.11 0.08 0.11 0.04 -0.17 -0.05 -0.08 26 1 0.21 0.09 -0.02 0.13 0.12 0.00 -0.12 -0.15 0.00 27 1 0.07 0.01 -0.07 0.08 0.09 -0.01 -0.18 -0.21 0.01 28 6 0.00 0.00 0.02 0.04 0.05 0.00 0.09 0.04 0.00 29 1 -0.01 0.00 0.09 0.07 0.03 0.01 0.01 0.12 0.01 30 1 -0.06 -0.03 0.01 0.02 0.05 0.00 0.15 0.05 0.00 31 1 0.05 0.02 0.01 0.03 0.05 0.00 0.15 0.06 0.00 32 6 0.09 -0.07 0.03 -0.01 -0.02 0.00 0.05 0.01 0.01 33 1 0.15 -0.12 0.01 -0.02 0.03 0.00 0.03 0.14 -0.01 34 1 0.09 -0.05 0.12 -0.06 -0.07 0.00 -0.06 -0.13 -0.02 35 1 0.08 -0.06 0.00 0.06 -0.04 0.01 0.21 -0.05 0.06 13 14 15 A A A Frequencies -- 138.6332 145.1153 147.9721 Red. masses -- 1.8945 1.1713 3.3238 Frc consts -- 0.0215 0.0145 0.0429 IR Inten -- 0.1373 0.0001 0.0189 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 3 8 0.00 0.00 -0.03 0.00 0.00 0.01 -0.02 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 5 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 7 8 -0.02 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 9 8 0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 10 15 0.00 0.00 0.05 0.00 0.00 -0.03 -0.10 -0.01 0.00 11 15 0.00 0.00 -0.08 0.00 0.00 0.03 0.10 -0.02 0.00 12 6 0.07 -0.06 0.01 -0.03 0.04 -0.01 -0.15 0.10 0.02 13 1 0.05 -0.07 -0.06 0.07 0.16 -0.06 -0.03 0.24 0.01 14 1 0.11 -0.09 0.02 -0.01 -0.10 -0.03 -0.14 -0.03 0.00 15 1 0.08 -0.07 0.03 -0.16 0.09 0.06 -0.32 0.17 0.08 16 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.02 -0.02 0.00 17 1 -0.01 0.00 -0.10 0.00 0.00 0.24 0.05 0.04 0.02 18 1 -0.10 0.03 0.07 0.21 -0.04 -0.12 0.05 -0.06 -0.01 19 1 0.09 -0.02 0.07 -0.21 0.04 -0.12 0.02 -0.06 -0.01 20 6 -0.10 -0.08 -0.01 0.04 0.02 0.01 0.02 -0.01 0.00 21 1 -0.43 -0.12 -0.03 -0.13 0.04 0.03 0.09 -0.01 0.00 22 1 0.04 -0.25 0.23 0.15 -0.13 0.07 -0.03 0.07 -0.02 23 1 0.02 0.09 -0.20 0.15 0.16 -0.09 -0.03 -0.09 0.02 24 6 0.09 0.07 -0.02 -0.04 -0.02 0.01 0.02 -0.01 0.00 25 1 -0.05 0.24 0.22 -0.15 0.12 0.07 -0.04 0.08 0.02 26 1 0.43 0.11 -0.03 0.13 -0.04 0.03 0.11 -0.01 0.00 27 1 -0.03 -0.10 -0.20 -0.14 -0.15 -0.09 -0.04 -0.10 -0.03 28 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.20 0.19 0.00 29 1 0.00 0.00 -0.21 0.00 -0.01 -0.37 0.08 0.31 -0.01 30 1 0.05 0.14 0.04 0.13 0.29 0.19 0.31 0.22 0.01 31 1 -0.04 -0.14 0.04 -0.14 -0.30 0.19 0.30 0.19 0.01 32 6 -0.06 0.06 0.01 0.03 -0.05 -0.01 -0.15 0.10 -0.02 33 1 -0.11 0.10 0.02 0.01 0.09 -0.03 -0.15 0.00 0.00 34 1 -0.06 0.06 -0.06 -0.06 -0.16 -0.05 -0.05 0.21 -0.03 35 1 -0.07 0.06 0.03 0.17 -0.10 0.06 -0.29 0.15 -0.06 16 17 18 A A A Frequencies -- 150.8459 161.4191 173.1887 Red. masses -- 1.1599 2.4891 2.6269 Frc consts -- 0.0156 0.0382 0.0464 IR Inten -- 0.2877 1.5568 1.3750 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.01 0.00 0.00 0.04 0.06 0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.05 0.00 3 8 0.00 0.00 -0.01 0.00 0.00 -0.05 0.05 0.06 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.03 0.04 0.03 0.00 5 8 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.02 -0.03 0.00 6 6 0.00 0.00 0.01 0.00 0.01 0.05 0.03 0.02 0.00 7 8 0.00 -0.01 0.01 0.00 -0.02 0.06 -0.02 -0.02 0.00 8 6 0.00 0.00 0.01 0.00 -0.01 0.05 0.03 0.02 0.00 9 8 0.00 0.01 0.01 0.00 0.02 0.06 -0.02 -0.02 0.00 10 15 0.00 0.00 -0.04 0.00 0.00 -0.08 -0.03 -0.03 0.00 11 15 0.00 0.00 0.01 0.00 0.00 -0.06 -0.04 -0.04 0.00 12 6 -0.05 0.03 0.00 -0.09 0.11 -0.02 -0.07 0.01 0.03 13 1 -0.22 -0.20 0.22 -0.01 0.20 0.04 0.10 0.23 -0.08 14 1 -0.15 0.38 0.01 -0.13 0.05 -0.05 -0.04 -0.28 -0.02 15 1 0.21 -0.07 -0.22 -0.21 0.15 0.00 -0.33 0.11 0.21 16 6 0.00 0.00 -0.04 0.00 0.00 -0.03 0.05 -0.04 0.00 17 1 0.00 0.00 -0.18 0.00 0.00 0.19 0.08 0.01 -0.01 18 1 -0.12 0.02 0.03 0.18 -0.04 -0.14 0.06 -0.07 0.00 19 1 0.12 -0.02 0.03 -0.18 0.04 -0.14 0.07 -0.07 0.00 20 6 0.01 0.00 0.00 -0.09 -0.04 -0.03 -0.10 -0.08 0.03 21 1 -0.06 0.00 0.01 -0.15 -0.07 -0.04 -0.22 -0.11 0.01 22 1 0.05 -0.05 0.04 -0.09 -0.03 0.05 -0.06 -0.13 0.14 23 1 0.05 0.05 -0.04 -0.10 -0.05 -0.06 -0.07 -0.04 -0.04 24 6 -0.01 0.00 0.00 0.09 0.04 -0.03 -0.10 -0.08 -0.03 25 1 -0.05 0.06 0.04 0.09 0.03 0.05 -0.05 -0.13 -0.14 26 1 0.07 0.00 0.01 0.15 0.07 -0.04 -0.22 -0.11 -0.01 27 1 -0.05 -0.05 -0.04 0.10 0.05 -0.06 -0.06 -0.03 0.04 28 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.06 -0.07 0.00 29 1 0.00 0.00 -0.19 0.00 0.00 0.33 -0.04 -0.10 0.00 30 1 0.07 0.14 0.07 -0.13 -0.27 -0.21 -0.08 -0.08 0.00 31 1 -0.07 -0.13 0.07 0.13 0.27 -0.20 -0.08 -0.08 0.00 32 6 0.05 -0.02 0.00 0.09 -0.11 -0.02 -0.07 0.01 -0.03 33 1 0.15 -0.38 0.01 0.13 -0.05 -0.05 -0.04 -0.28 0.02 34 1 0.22 0.21 0.21 0.01 -0.20 0.04 0.10 0.23 0.08 35 1 -0.21 0.07 -0.21 0.21 -0.15 0.00 -0.33 0.11 -0.21 19 20 21 A A A Frequencies -- 174.8269 184.8698 185.5361 Red. masses -- 4.5052 1.1560 1.0706 Frc consts -- 0.0811 0.0233 0.0217 IR Inten -- 1.7665 0.0078 0.0482 Atom AN X Y Z X Y Z X Y Z 1 42 0.08 -0.08 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 2 6 0.05 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 8 -0.03 0.04 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.07 -0.08 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 5 8 0.07 -0.08 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 6 6 0.04 -0.04 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 7 8 -0.03 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.04 -0.04 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 9 8 -0.03 0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 15 -0.06 0.08 0.00 0.00 0.00 0.04 0.00 0.01 0.00 11 15 -0.04 0.06 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 12 6 -0.09 0.11 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 13 1 -0.14 0.04 0.12 -0.04 -0.12 0.05 0.05 0.06 -0.05 14 1 -0.14 0.26 0.01 0.06 0.16 0.04 0.01 -0.10 -0.01 15 1 -0.02 0.09 -0.09 0.18 -0.05 -0.11 -0.07 0.03 0.07 16 6 -0.16 0.10 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 17 1 -0.20 0.03 0.00 0.00 0.00 0.36 -0.02 0.00 -0.01 18 1 -0.18 0.15 0.00 0.36 -0.01 -0.26 -0.03 0.02 0.01 19 1 -0.18 0.15 0.00 -0.36 0.00 -0.26 -0.01 0.02 0.01 20 6 0.03 0.08 -0.03 0.01 0.02 0.00 0.01 0.00 0.00 21 1 -0.09 0.12 0.00 -0.10 0.04 0.01 0.42 -0.02 -0.03 22 1 0.10 -0.03 -0.01 0.08 -0.07 0.04 -0.18 0.25 -0.22 23 1 0.10 0.19 -0.10 0.08 0.11 -0.08 -0.16 -0.25 0.26 24 6 0.03 0.08 0.03 -0.02 -0.02 -0.01 0.01 0.00 0.00 25 1 0.10 -0.03 0.01 -0.09 0.08 0.05 -0.17 0.24 0.22 26 1 -0.09 0.12 0.00 0.12 -0.05 0.01 0.41 -0.02 0.03 27 1 0.10 0.19 0.10 -0.09 -0.12 -0.09 -0.16 -0.24 -0.25 28 6 -0.13 -0.13 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 29 1 -0.02 -0.24 0.00 0.00 0.00 0.21 -0.02 -0.05 -0.01 30 1 -0.23 -0.15 0.00 -0.07 -0.18 -0.12 -0.05 -0.02 0.00 31 1 -0.22 -0.15 0.00 0.07 0.18 -0.12 -0.06 -0.03 0.00 32 6 -0.09 0.11 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 33 1 -0.14 0.26 -0.01 -0.06 -0.16 0.04 0.02 -0.09 0.01 34 1 -0.14 0.04 -0.12 0.04 0.12 0.05 0.05 0.06 0.04 35 1 -0.02 0.09 0.09 -0.19 0.05 -0.11 -0.07 0.02 -0.06 22 23 24 A A A Frequencies -- 189.6742 192.4721 247.0328 Red. masses -- 1.3816 1.2314 2.4141 Frc consts -- 0.0293 0.0269 0.0868 IR Inten -- 0.3229 0.0298 0.9036 Atom AN X Y Z X Y Z X Y Z 1 42 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 8 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 5 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 7 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 8 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 10 15 -0.03 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.08 11 15 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 12 6 -0.03 0.03 -0.01 0.03 0.01 0.00 0.05 0.12 0.04 13 1 -0.20 -0.19 0.20 -0.01 -0.03 0.02 0.12 0.21 0.02 14 1 -0.10 0.42 0.03 0.03 0.07 0.02 0.12 0.11 0.08 15 1 0.21 -0.05 -0.27 0.07 -0.01 -0.05 -0.07 0.17 -0.04 16 6 0.07 -0.06 0.00 0.00 0.00 -0.02 0.00 0.00 -0.18 17 1 0.11 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.43 18 1 0.09 -0.10 0.00 0.23 0.00 -0.17 -0.10 0.22 -0.19 19 1 0.09 -0.10 0.00 -0.24 0.00 -0.17 0.10 -0.22 -0.19 20 6 -0.02 -0.03 0.01 -0.04 -0.05 -0.01 -0.07 0.05 0.03 21 1 0.08 -0.06 -0.01 0.21 -0.10 -0.05 -0.05 0.09 0.05 22 1 -0.08 0.04 -0.02 -0.18 0.14 -0.09 -0.11 0.12 0.02 23 1 -0.07 -0.11 0.09 -0.17 -0.23 0.16 -0.12 -0.01 -0.02 24 6 -0.02 -0.03 -0.01 0.04 0.05 -0.01 0.07 -0.05 0.02 25 1 -0.07 0.04 0.02 0.18 -0.14 -0.09 0.12 -0.12 0.01 26 1 0.07 -0.05 0.00 -0.21 0.11 -0.05 0.05 -0.10 0.05 27 1 -0.06 -0.10 -0.08 0.17 0.24 0.17 0.12 0.01 -0.03 28 6 -0.01 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 -0.12 29 1 -0.01 0.00 -0.01 0.00 0.00 -0.22 0.00 0.00 -0.26 30 1 -0.01 0.00 0.01 0.05 0.25 0.22 0.15 0.00 -0.14 31 1 -0.01 -0.01 0.01 -0.05 -0.25 0.22 -0.15 0.00 -0.14 32 6 -0.03 0.03 0.01 -0.02 -0.01 0.00 -0.05 -0.12 0.04 33 1 -0.10 0.42 -0.03 -0.03 -0.09 0.02 -0.12 -0.11 0.08 34 1 -0.20 -0.19 -0.20 0.01 0.04 0.03 -0.13 -0.21 0.02 35 1 0.22 -0.05 0.27 -0.08 0.01 -0.06 0.07 -0.17 -0.04 25 26 27 A A A Frequencies -- 247.6621 248.6506 251.4318 Red. masses -- 2.6363 2.4981 2.2513 Frc consts -- 0.0953 0.0910 0.0839 IR Inten -- 1.4812 0.3131 0.0036 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 3 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 4 6 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 5 8 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 15 0.03 0.05 0.00 0.06 0.06 0.00 0.00 0.00 0.05 11 15 -0.05 0.09 0.00 0.02 -0.05 0.00 0.00 0.00 -0.07 12 6 -0.05 -0.05 0.08 -0.09 -0.08 0.14 0.03 0.07 0.02 13 1 -0.10 -0.12 0.13 -0.17 -0.19 0.27 0.08 0.13 0.01 14 1 -0.16 -0.05 0.01 -0.29 -0.05 0.03 0.07 0.06 0.04 15 1 0.03 -0.09 0.16 0.04 -0.13 0.26 -0.05 0.10 -0.02 16 6 0.04 0.06 0.00 0.11 0.06 0.00 0.00 0.00 -0.11 17 1 0.04 0.07 0.01 0.14 0.11 0.00 0.00 0.00 -0.36 18 1 0.05 0.04 0.00 0.12 0.03 0.00 -0.14 0.15 -0.07 19 1 0.04 0.05 0.00 0.12 0.03 0.00 0.14 -0.15 -0.07 20 6 0.07 -0.09 0.14 -0.04 0.06 -0.08 0.11 -0.07 -0.03 21 1 0.05 -0.29 0.02 -0.02 0.17 -0.02 0.07 -0.13 -0.07 22 1 0.14 -0.18 0.24 -0.07 0.10 -0.15 0.20 -0.19 -0.01 23 1 0.14 -0.02 0.31 -0.07 0.02 -0.17 0.20 0.04 0.03 24 6 0.07 -0.09 -0.14 -0.04 0.06 0.08 -0.11 0.07 -0.03 25 1 0.13 -0.18 -0.24 -0.07 0.10 0.15 -0.20 0.19 -0.01 26 1 0.05 -0.29 -0.03 -0.02 0.17 0.02 -0.06 0.13 -0.07 27 1 0.14 -0.01 -0.31 -0.07 0.01 0.17 -0.20 -0.04 0.03 28 6 -0.05 0.10 0.00 0.02 -0.05 0.00 0.00 0.00 0.17 29 1 -0.07 0.12 0.00 0.03 -0.06 0.00 0.00 0.00 0.36 30 1 -0.03 0.11 0.00 0.02 -0.05 0.00 -0.21 0.00 0.20 31 1 -0.03 0.11 0.00 0.01 -0.05 0.00 0.21 0.00 0.19 32 6 -0.04 -0.05 -0.08 -0.09 -0.08 -0.14 -0.03 -0.07 0.02 33 1 -0.15 -0.05 -0.02 -0.29 -0.05 -0.03 -0.07 -0.06 0.04 34 1 -0.09 -0.11 -0.13 -0.17 -0.19 -0.26 -0.08 -0.14 0.01 35 1 0.03 -0.08 -0.16 0.04 -0.13 -0.26 0.05 -0.11 -0.02 28 29 30 A A A Frequencies -- 308.7274 316.6507 396.7924 Red. masses -- 3.1236 3.0753 12.1612 Frc consts -- 0.1754 0.1817 1.1281 IR Inten -- 13.6049 11.6276 0.0571 Atom AN X Y Z X Y Z X Y Z 1 42 -0.02 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.19 3 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 4 6 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.35 5 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.17 6 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.54 -0.19 0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.07 0.04 8 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.54 0.19 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.07 0.04 10 15 0.04 -0.03 0.00 0.15 -0.12 0.00 0.00 0.00 -0.04 11 15 0.16 0.12 0.00 -0.04 -0.03 0.00 0.00 0.00 0.02 12 6 0.00 0.02 0.03 0.00 0.09 0.12 -0.03 0.00 -0.04 13 1 0.02 0.05 0.10 0.10 0.18 0.35 -0.02 0.01 -0.01 14 1 -0.04 0.04 0.02 -0.13 0.16 0.05 -0.06 -0.01 -0.06 15 1 -0.04 0.04 0.02 -0.14 0.15 0.05 -0.05 0.01 -0.01 16 6 -0.03 -0.02 0.00 -0.15 -0.08 0.00 0.00 0.00 0.01 17 1 -0.06 -0.08 0.00 -0.30 -0.32 0.00 0.00 0.00 0.05 18 1 -0.05 0.02 0.00 -0.23 0.07 0.00 0.00 -0.05 0.02 19 1 -0.05 0.02 0.00 -0.23 0.07 0.00 0.00 0.05 0.02 20 6 -0.10 0.03 0.11 0.03 -0.01 -0.02 0.01 0.02 0.02 21 1 -0.13 -0.08 0.05 0.04 0.01 -0.01 0.01 0.03 0.03 22 1 -0.20 0.20 0.31 0.07 -0.07 -0.08 0.01 0.00 0.00 23 1 -0.22 -0.14 0.08 0.07 0.04 -0.01 0.01 0.03 0.01 24 6 -0.10 0.03 -0.11 0.03 -0.01 0.02 -0.01 -0.02 0.02 25 1 -0.20 0.20 -0.31 0.07 -0.07 0.08 -0.01 0.00 0.00 26 1 -0.13 -0.08 -0.05 0.04 0.01 0.01 -0.01 -0.03 0.03 27 1 -0.22 -0.14 -0.08 0.07 0.04 0.01 -0.01 -0.03 0.01 28 6 0.05 -0.15 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 29 1 0.24 -0.34 0.00 -0.07 0.10 0.00 0.00 0.00 -0.03 30 1 -0.12 -0.19 0.00 0.03 0.05 0.00 0.03 0.00 0.00 31 1 -0.11 -0.18 0.00 0.03 0.05 0.00 -0.03 0.00 0.00 32 6 0.00 0.02 -0.04 0.00 0.09 -0.12 0.03 0.00 -0.04 33 1 -0.04 0.04 -0.02 -0.13 0.16 -0.05 0.06 0.01 -0.06 34 1 0.02 0.05 -0.10 0.10 0.18 -0.35 0.02 -0.01 -0.01 35 1 -0.04 0.04 -0.02 -0.14 0.15 -0.05 0.05 -0.01 -0.01 31 32 33 A A A Frequencies -- 399.7050 420.0528 428.2701 Red. masses -- 12.1525 17.5542 14.1579 Frc consts -- 1.1439 1.8249 1.5300 IR Inten -- 0.5996 42.7615 0.2581 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.02 0.00 2 6 0.00 0.00 0.32 0.00 0.00 0.24 0.04 0.01 0.00 3 8 0.00 0.00 -0.16 0.00 0.00 -0.09 0.02 0.02 0.00 4 6 0.00 0.00 0.15 0.00 0.00 0.21 -0.05 0.03 0.00 5 8 0.00 0.00 -0.08 0.00 0.00 -0.07 -0.04 0.05 0.00 6 6 0.19 0.54 -0.10 -0.01 -0.25 -0.40 0.01 -0.01 0.47 7 8 -0.07 -0.21 -0.08 -0.01 0.07 -0.42 0.01 0.03 0.52 8 6 -0.19 -0.54 -0.10 0.01 0.25 -0.40 0.01 -0.01 -0.47 9 8 0.07 0.21 -0.09 0.01 -0.07 -0.42 0.01 0.03 -0.52 10 15 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 11 15 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.02 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 13 1 0.02 0.00 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 14 1 0.04 -0.01 0.03 -0.02 -0.01 -0.03 0.01 -0.01 0.00 15 1 0.02 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 18 1 0.00 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 19 1 0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 20 6 0.01 0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.01 21 1 0.02 0.07 0.06 0.01 -0.02 -0.02 -0.02 -0.01 0.00 22 1 0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.03 23 1 0.01 0.05 0.02 -0.01 -0.02 0.00 0.00 0.01 0.00 24 6 -0.01 -0.03 0.04 0.00 0.01 -0.01 0.00 0.00 -0.01 25 1 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.03 26 1 -0.02 -0.07 0.06 -0.01 0.02 -0.02 -0.02 -0.01 0.00 27 1 -0.01 -0.04 0.02 0.01 0.02 0.00 0.00 0.01 0.00 28 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.04 0.00 0.00 0.02 0.01 -0.01 0.00 30 1 0.05 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 31 1 -0.05 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 32 6 -0.02 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 33 1 -0.04 0.01 0.03 0.02 0.01 -0.03 0.01 -0.01 0.00 34 1 -0.02 0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 35 1 -0.02 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 457.4727 472.4477 483.5450 Red. masses -- 14.6909 15.4308 12.5929 Frc consts -- 1.8115 2.0293 1.7348 IR Inten -- 1.7329 0.6385 5.1979 Atom AN X Y Z X Y Z X Y Z 1 42 -0.11 0.01 0.00 -0.02 -0.14 0.00 -0.09 0.01 0.00 2 6 0.05 0.49 0.00 0.43 0.21 0.00 0.46 -0.31 0.00 3 8 0.38 0.19 0.00 0.34 0.38 0.00 -0.04 0.23 0.00 4 6 0.04 -0.53 0.00 -0.37 0.20 0.00 0.52 0.26 0.00 5 8 0.41 -0.27 0.00 -0.26 0.35 0.00 -0.05 -0.25 0.00 6 6 -0.12 0.02 0.02 -0.03 -0.21 -0.04 -0.26 0.02 0.01 7 8 0.04 -0.01 0.02 0.01 0.07 -0.06 0.09 -0.01 0.00 8 6 -0.12 0.02 -0.02 -0.03 -0.21 0.04 -0.26 0.02 -0.01 9 8 0.04 -0.01 -0.02 0.01 0.07 0.06 0.09 -0.01 -0.01 10 15 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 11 15 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 12 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.02 13 1 0.00 0.01 -0.01 0.01 0.01 0.02 0.00 -0.01 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.02 0.01 15 1 -0.02 0.00 -0.02 0.00 0.01 0.00 0.05 -0.01 0.06 16 6 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.05 0.00 17 1 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.04 -0.02 0.00 18 1 0.00 -0.03 0.00 -0.01 -0.01 0.00 -0.03 0.08 0.00 19 1 0.00 -0.03 0.00 -0.01 -0.01 0.00 -0.03 0.08 0.00 20 6 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.00 23 1 0.01 0.01 0.02 0.01 0.00 0.00 -0.03 -0.05 -0.05 24 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.02 25 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 0.02 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 27 1 0.01 0.01 -0.02 0.01 0.00 0.00 -0.03 -0.05 0.05 28 6 -0.02 0.00 0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 29 1 0.00 -0.01 0.00 -0.02 0.02 0.00 0.01 0.01 0.00 30 1 -0.02 0.00 0.00 0.01 0.01 0.00 0.07 -0.01 0.01 31 1 -0.02 0.00 0.00 0.01 0.01 0.00 0.07 -0.01 -0.01 32 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 -0.02 33 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 34 1 0.00 0.01 0.01 0.01 0.01 -0.02 0.00 -0.01 0.00 35 1 -0.02 0.00 0.02 0.00 0.01 0.00 0.05 -0.01 -0.06 37 38 39 A A A Frequencies -- 543.4667 560.9785 589.9570 Red. masses -- 12.2480 12.3959 13.9060 Frc consts -- 2.1314 2.2984 2.8516 IR Inten -- 0.0011 1.9500 58.5379 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.15 2 6 0.00 0.00 0.59 0.34 -0.33 0.00 0.00 0.00 0.60 3 8 0.00 0.00 -0.18 -0.08 0.12 0.00 0.00 0.00 -0.18 4 6 0.00 0.00 -0.61 -0.36 -0.28 0.00 0.00 0.00 0.59 5 8 0.00 0.00 0.19 0.08 0.11 0.00 0.00 0.00 -0.17 6 6 -0.31 0.01 0.01 0.03 0.49 -0.01 -0.01 -0.25 0.09 7 8 0.08 0.00 0.00 -0.01 -0.16 0.00 0.00 0.07 0.09 8 6 0.31 -0.02 0.01 0.03 0.49 0.01 0.01 0.25 0.09 9 8 -0.08 0.00 0.00 -0.01 -0.16 0.00 0.00 -0.07 0.09 10 15 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.03 13 1 0.00 0.01 0.02 0.01 0.01 0.00 0.01 0.00 -0.02 14 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.06 -0.02 0.04 15 1 -0.01 0.01 -0.01 0.00 0.01 0.01 0.04 0.00 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 18 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 19 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 20 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.03 21 1 0.01 0.02 0.01 0.00 -0.01 0.00 0.03 0.06 0.05 22 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.02 0.00 -0.02 23 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.02 0.05 0.02 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 25 1 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.02 26 1 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.03 -0.06 0.05 27 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.05 0.02 28 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 30 1 0.01 0.01 0.00 0.01 0.01 0.00 0.02 -0.01 -0.01 31 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 0.01 -0.01 32 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 33 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.02 0.04 34 1 0.00 -0.01 0.02 0.01 0.01 0.00 -0.01 0.00 -0.02 35 1 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.02 40 41 42 A A A Frequencies -- 607.1492 632.6788 633.4970 Red. masses -- 13.8493 9.6577 5.3469 Frc consts -- 3.0079 2.2777 1.2643 IR Inten -- 58.1205 42.4575 15.7960 Atom AN X Y Z X Y Z X Y Z 1 42 -0.15 0.01 0.00 0.01 0.11 0.00 -0.01 0.03 0.00 2 6 0.17 -0.07 0.00 0.20 -0.30 0.00 0.06 -0.09 0.00 3 8 0.03 0.09 0.00 -0.12 0.02 0.00 -0.04 0.01 0.00 4 6 0.18 0.05 0.00 -0.23 -0.28 0.00 -0.07 -0.08 0.00 5 8 0.02 -0.10 0.00 0.12 0.02 0.00 0.03 0.00 0.00 6 6 0.62 -0.04 -0.01 -0.02 -0.30 0.01 0.00 -0.09 0.00 7 8 -0.19 0.01 0.00 0.01 0.09 0.00 0.00 0.03 0.00 8 6 0.62 -0.04 0.01 -0.02 -0.30 -0.01 0.00 -0.09 0.00 9 8 -0.19 0.01 0.00 0.01 0.09 0.00 0.00 0.03 0.00 10 15 -0.01 0.00 0.00 -0.09 0.09 0.00 0.09 -0.08 0.00 11 15 -0.01 0.00 0.00 -0.01 0.00 0.00 0.11 0.09 0.00 12 6 0.02 0.01 0.03 0.10 0.03 0.14 -0.10 -0.03 -0.14 13 1 0.00 -0.01 0.01 0.06 0.00 0.04 -0.06 0.01 -0.04 14 1 0.02 -0.01 0.03 0.14 0.00 0.16 -0.13 0.01 -0.15 15 1 0.05 -0.01 0.04 0.14 0.02 0.15 -0.15 -0.01 -0.15 16 6 0.01 0.03 0.00 -0.06 -0.23 0.00 0.05 0.18 0.00 17 1 -0.02 -0.01 0.00 0.03 -0.08 0.00 0.00 0.09 0.00 18 1 -0.01 0.06 0.00 -0.01 -0.28 -0.02 0.02 0.21 0.01 19 1 -0.01 0.06 0.00 -0.01 -0.28 0.02 0.02 0.21 -0.01 20 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.18 21 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.16 -0.20 22 1 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.04 -0.06 -0.05 23 1 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.03 -0.18 -0.18 24 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.13 0.18 25 1 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.04 -0.07 0.05 26 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.16 0.20 27 1 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.03 -0.18 0.18 28 6 0.05 -0.03 0.00 0.03 -0.01 0.00 -0.18 0.10 0.00 29 1 0.01 0.01 0.00 0.00 0.02 0.00 -0.09 0.01 0.00 30 1 0.08 -0.01 0.01 0.04 -0.01 0.00 -0.21 0.08 -0.01 31 1 0.08 -0.01 -0.01 0.04 -0.01 0.00 -0.21 0.08 0.01 32 6 0.02 0.01 -0.03 0.10 0.03 -0.15 -0.10 -0.03 0.14 33 1 0.02 -0.01 -0.03 0.14 0.00 -0.16 -0.13 0.01 0.15 34 1 0.00 -0.01 -0.01 0.06 0.00 -0.04 -0.06 0.01 0.04 35 1 0.05 -0.01 -0.04 0.14 0.02 -0.15 -0.15 -0.01 0.15 43 44 45 A A A Frequencies -- 634.5448 690.7632 694.2925 Red. masses -- 5.3012 5.1843 5.1673 Frc consts -- 1.2576 1.4575 1.4676 IR Inten -- 37.5582 10.2303 4.5671 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.09 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 3 8 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.07 -0.08 0.00 0.02 0.01 0.00 0.00 0.00 0.01 5 8 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.08 0.00 0.02 0.01 0.00 0.01 0.00 0.00 7 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.08 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 9 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.10 -0.08 0.00 0.15 0.18 0.00 0.00 0.00 -0.04 11 15 -0.11 -0.09 0.00 0.01 -0.01 0.00 0.00 0.00 0.23 12 6 -0.11 -0.03 -0.15 -0.12 0.01 -0.18 0.03 0.01 0.04 13 1 -0.06 0.02 -0.04 -0.18 -0.06 -0.14 0.03 0.00 0.05 14 1 -0.14 0.01 -0.16 -0.23 -0.07 -0.26 0.01 0.00 0.02 15 1 -0.16 -0.01 -0.16 0.00 -0.04 0.05 0.03 0.01 0.05 16 6 0.05 0.19 0.00 -0.05 -0.37 0.00 0.00 0.00 -0.01 17 1 -0.01 0.09 0.00 -0.08 -0.43 0.00 0.00 0.00 0.02 18 1 0.02 0.21 0.01 -0.09 -0.26 -0.02 0.00 -0.03 0.01 19 1 0.02 0.21 -0.01 -0.09 -0.26 0.02 0.00 0.03 0.01 20 6 0.00 0.12 0.17 0.00 0.00 0.01 -0.02 -0.23 -0.25 21 1 0.04 0.15 0.19 0.00 0.01 0.01 -0.01 -0.05 -0.14 22 1 0.03 0.06 0.05 0.00 0.01 0.01 -0.04 -0.21 -0.31 23 1 0.03 0.16 0.16 0.00 0.00 0.00 0.00 -0.20 -0.30 24 6 0.00 0.12 -0.17 0.00 0.00 -0.01 0.02 0.22 -0.24 25 1 0.03 0.06 -0.05 0.00 0.01 -0.01 0.04 0.21 -0.31 26 1 0.04 0.15 -0.19 0.00 0.01 -0.01 0.01 0.04 -0.13 27 1 0.03 0.16 -0.16 0.00 0.00 0.00 0.00 0.20 -0.30 28 6 0.19 -0.11 0.00 -0.02 0.01 0.00 0.00 0.00 0.04 29 1 0.08 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.08 30 1 0.23 -0.08 0.02 -0.02 0.01 0.00 0.20 -0.10 -0.05 31 1 0.23 -0.08 -0.02 -0.02 0.01 0.00 -0.20 0.09 -0.05 32 6 -0.11 -0.03 0.15 -0.11 0.01 0.18 -0.03 -0.01 0.04 33 1 -0.14 0.01 0.17 -0.23 -0.07 0.26 -0.01 0.00 0.02 34 1 -0.06 0.02 0.04 -0.18 -0.06 0.14 -0.03 0.00 0.05 35 1 -0.16 -0.01 0.16 0.00 -0.04 -0.05 -0.03 -0.01 0.05 46 47 48 A A A Frequencies -- 694.8906 697.0437 861.4398 Red. masses -- 5.1928 5.1797 1.1586 Frc consts -- 1.4774 1.4828 0.5065 IR Inten -- 7.6391 6.6840 0.0154 Atom AN X Y Z X Y Z X Y Z 1 42 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.01 0.01 0.00 0.00 0.00 0.23 0.00 0.00 0.00 11 15 -0.15 0.18 0.00 0.00 0.00 0.04 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 -0.22 -0.04 -0.24 0.03 0.04 -0.03 13 1 -0.01 0.00 -0.01 -0.21 -0.01 -0.31 -0.08 -0.10 0.06 14 1 -0.01 -0.01 -0.01 -0.04 0.00 -0.14 -0.22 -0.11 -0.19 15 1 0.00 0.00 0.00 -0.20 -0.05 -0.30 0.14 -0.02 0.28 16 6 0.00 -0.02 0.00 0.00 0.00 0.04 0.00 0.00 0.06 17 1 0.00 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 -0.14 18 1 -0.01 -0.02 0.00 0.04 0.22 -0.05 0.07 0.31 -0.09 19 1 -0.01 -0.02 0.00 -0.04 -0.22 -0.05 -0.07 -0.31 -0.09 20 6 -0.04 -0.09 -0.16 0.00 -0.03 -0.04 -0.02 0.03 -0.02 21 1 0.02 -0.22 -0.24 0.00 0.00 -0.02 0.03 -0.17 -0.14 22 1 0.02 -0.18 -0.13 -0.01 -0.03 -0.05 0.05 -0.07 0.05 23 1 0.05 0.01 0.07 0.00 -0.03 -0.04 0.04 0.08 0.20 24 6 -0.04 -0.10 0.16 0.00 0.03 -0.04 0.02 -0.03 -0.02 25 1 0.02 -0.19 0.14 0.01 0.03 -0.05 -0.05 0.07 0.05 26 1 0.02 -0.22 0.25 0.00 0.00 -0.02 -0.03 0.17 -0.14 27 1 0.05 0.00 -0.06 0.00 0.03 -0.04 -0.04 -0.09 0.20 28 6 0.36 -0.15 0.00 0.00 0.00 0.01 0.00 0.00 0.04 29 1 0.40 -0.18 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 30 1 0.25 -0.16 0.02 0.03 -0.02 -0.01 0.19 -0.10 -0.06 31 1 0.25 -0.16 -0.02 -0.03 0.02 -0.01 -0.19 0.10 -0.06 32 6 0.00 0.00 0.01 0.22 0.04 -0.24 -0.03 -0.04 -0.03 33 1 -0.01 -0.01 0.01 0.05 0.00 -0.14 0.22 0.11 -0.19 34 1 -0.01 0.00 0.01 0.21 0.01 -0.31 0.08 0.10 0.06 35 1 0.00 0.00 -0.01 0.20 0.05 -0.30 -0.14 0.02 0.28 49 50 51 A A A Frequencies -- 862.5033 914.1208 914.5634 Red. masses -- 1.1576 1.2133 1.2118 Frc consts -- 0.5074 0.5974 0.5972 IR Inten -- 0.0003 3.3886 8.6076 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 12 6 -0.02 -0.03 0.02 0.00 0.00 0.00 0.01 -0.05 -0.01 13 1 0.05 0.07 -0.04 -0.01 0.00 -0.02 0.17 0.11 0.20 14 1 0.15 0.07 0.14 0.02 0.00 0.02 -0.03 0.10 -0.01 15 1 -0.10 0.01 -0.20 0.01 0.00 -0.01 -0.20 0.04 -0.17 16 6 0.00 0.00 -0.04 -0.01 0.00 0.00 -0.09 0.01 0.00 17 1 0.00 0.00 0.09 0.01 0.03 0.00 0.22 0.54 0.00 18 1 -0.05 -0.21 0.06 0.01 0.00 -0.01 0.14 -0.32 -0.04 19 1 0.05 0.21 0.06 0.00 -0.03 0.00 0.14 -0.32 0.04 20 6 -0.03 0.04 -0.03 0.06 0.03 -0.05 -0.02 0.00 0.00 21 1 0.04 -0.24 -0.20 -0.16 -0.25 -0.20 0.04 0.01 0.01 22 1 0.07 -0.09 0.07 -0.04 0.24 0.45 0.02 -0.07 -0.09 23 1 0.05 0.12 0.29 -0.13 -0.21 -0.05 0.04 0.07 0.06 24 6 0.03 -0.04 -0.03 -0.06 -0.03 -0.05 -0.01 0.00 0.00 25 1 -0.07 0.09 0.07 0.04 -0.25 0.45 0.02 -0.05 0.04 26 1 -0.04 0.25 -0.20 0.17 0.25 -0.20 0.02 -0.01 0.01 27 1 -0.05 -0.12 0.29 0.13 0.22 -0.05 0.03 0.05 -0.06 28 6 0.00 0.00 0.06 0.00 0.00 -0.03 0.01 0.03 0.00 29 1 0.00 0.00 -0.14 0.01 0.00 0.08 0.14 -0.10 0.00 30 1 0.27 -0.14 -0.09 -0.14 0.07 0.04 -0.09 -0.02 -0.02 31 1 -0.27 0.14 -0.09 0.13 -0.07 0.04 -0.11 -0.01 0.01 32 6 0.02 0.03 0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 33 1 -0.15 -0.07 0.14 -0.02 0.01 0.02 -0.03 0.10 0.00 34 1 -0.05 -0.07 -0.04 0.03 0.01 -0.04 0.16 0.11 -0.19 35 1 0.10 -0.01 -0.20 -0.03 0.01 0.01 -0.20 0.04 0.17 52 53 54 A A A Frequencies -- 918.0079 921.3039 1008.6564 Red. masses -- 1.2127 1.2155 1.3383 Frc consts -- 0.6021 0.6079 0.8022 IR Inten -- 3.9283 4.2632 7.0176 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 -0.01 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.04 11 15 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.01 0.00 0.05 -0.05 -0.05 0.01 0.07 -0.02 13 1 -0.05 -0.03 -0.06 0.22 0.09 0.45 -0.16 -0.12 -0.09 14 1 0.01 -0.03 0.00 -0.30 0.09 -0.21 -0.11 -0.12 -0.13 15 1 0.06 -0.01 0.05 -0.23 0.06 -0.03 0.20 -0.02 0.28 16 6 0.03 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.11 17 1 -0.07 -0.17 0.00 0.00 0.00 0.08 0.01 0.02 0.20 18 1 -0.04 0.10 0.01 -0.03 -0.15 0.04 -0.11 -0.45 0.12 19 1 -0.04 0.10 -0.01 0.03 0.15 0.04 0.12 0.44 0.12 20 6 -0.05 0.00 0.01 0.01 0.00 0.00 0.02 -0.02 0.01 21 1 0.11 0.01 0.01 -0.01 -0.02 -0.02 -0.03 0.08 0.07 22 1 0.07 -0.20 -0.21 0.00 0.02 0.04 -0.03 0.06 0.01 23 1 0.10 0.19 0.18 -0.01 -0.02 0.00 -0.03 -0.07 -0.13 24 6 -0.05 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 25 1 0.07 -0.20 0.22 0.00 -0.02 0.04 0.01 -0.05 0.06 26 1 0.11 0.01 -0.01 0.01 0.02 -0.02 0.02 0.00 0.00 27 1 0.10 0.19 -0.18 0.01 0.02 -0.01 0.02 0.04 -0.04 28 6 0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.04 29 1 0.45 -0.34 0.00 0.00 0.00 0.00 0.02 -0.01 -0.07 30 1 -0.33 -0.05 -0.04 -0.01 0.00 0.00 0.13 -0.08 -0.04 31 1 -0.32 -0.05 0.04 0.01 0.00 0.00 -0.15 0.08 -0.04 32 6 0.00 0.01 0.00 -0.05 0.05 -0.05 0.00 -0.06 -0.02 33 1 0.01 -0.03 0.00 0.30 -0.09 -0.21 0.08 0.11 -0.10 34 1 -0.05 -0.03 0.06 -0.22 -0.09 0.45 0.15 0.10 -0.10 35 1 0.06 -0.01 -0.05 0.23 -0.06 -0.03 -0.18 0.02 0.24 55 56 57 A A A Frequencies -- 1008.7882 1010.7072 1011.4351 Red. masses -- 1.3378 1.3389 1.3419 Frc consts -- 0.8021 0.8058 0.8088 IR Inten -- 4.2643 24.4008 29.5150 Atom AN X Y Z X Y Z X Y Z 1 42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.01 0.02 0.01 0.00 0.00 -0.02 0.02 0.04 0.00 11 15 0.02 -0.03 0.00 0.00 0.00 -0.04 -0.02 0.01 0.00 12 6 -0.03 -0.03 0.02 0.00 -0.02 0.01 -0.05 -0.06 0.04 13 1 0.03 0.05 -0.06 0.05 0.03 0.03 0.08 0.11 -0.10 14 1 0.13 0.06 0.12 0.02 0.03 0.03 0.27 0.13 0.26 15 1 -0.07 0.00 -0.15 -0.06 0.01 -0.07 -0.16 0.00 -0.34 16 6 0.03 -0.01 -0.01 0.00 0.00 0.04 0.04 -0.02 0.00 17 1 -0.05 -0.14 0.02 0.00 0.01 -0.07 -0.07 -0.21 0.00 18 1 -0.04 0.02 0.02 0.04 0.15 -0.04 -0.05 0.12 0.01 19 1 -0.01 0.13 0.01 -0.04 -0.16 -0.04 -0.05 0.10 -0.02 20 6 -0.02 0.07 -0.05 0.06 -0.02 0.02 0.03 -0.04 0.02 21 1 0.01 -0.32 -0.28 -0.08 0.12 0.11 -0.04 0.16 0.14 22 1 0.07 -0.04 0.19 -0.06 0.17 0.09 -0.05 0.07 -0.04 23 1 0.02 0.09 0.32 -0.07 -0.17 -0.26 -0.03 -0.10 -0.21 24 6 -0.03 0.07 0.05 -0.06 0.02 0.02 0.03 -0.03 -0.02 25 1 0.08 -0.05 -0.19 0.07 -0.17 0.09 -0.05 0.06 0.04 26 1 0.02 -0.33 0.29 0.08 -0.12 0.11 -0.03 0.15 -0.13 27 1 0.02 0.11 -0.35 0.07 0.17 -0.26 -0.03 -0.09 0.19 28 6 -0.02 -0.02 0.01 0.00 0.00 0.11 0.02 0.03 0.00 29 1 -0.12 0.08 -0.01 0.00 0.00 -0.21 0.13 -0.09 -0.01 30 1 0.09 -0.01 0.00 0.41 -0.23 -0.12 -0.07 -0.02 -0.02 31 1 0.05 0.02 -0.01 -0.40 0.24 -0.12 -0.10 0.00 0.01 32 6 -0.03 -0.04 -0.02 0.00 0.02 0.01 -0.05 -0.06 -0.04 33 1 0.15 0.09 -0.15 -0.04 -0.04 0.05 0.27 0.12 -0.26 34 1 0.07 0.08 0.03 -0.05 -0.04 0.03 0.07 0.11 0.11 35 1 -0.12 0.01 0.22 0.07 -0.01 -0.10 -0.15 0.00 0.33 58 59 60 A A A Frequencies -- 1018.9100 1026.9851 1363.6738 Red. masses -- 1.3861 1.3971 1.1713 Frc consts -- 0.8478 0.8682 1.2833 IR Inten -- 213.0360 131.3200 12.0418 Atom AN X Y Z X Y Z X Y Z 1 42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.04 -0.02 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 11 15 0.04 0.03 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 12 6 -0.05 0.03 0.03 -0.04 0.05 0.03 -0.02 0.00 -0.03 13 1 -0.13 -0.04 -0.27 -0.17 -0.07 -0.29 0.07 0.07 0.14 14 1 0.20 -0.04 0.16 0.16 -0.08 0.11 0.14 0.04 0.09 15 1 0.12 -0.04 -0.03 0.18 -0.04 0.06 0.10 -0.05 0.14 16 6 -0.04 0.01 0.00 -0.06 0.01 0.00 -0.02 -0.10 0.00 17 1 0.07 0.19 0.00 0.10 0.29 0.00 0.25 0.40 0.00 18 1 0.05 -0.12 -0.02 0.08 -0.17 -0.03 -0.01 0.45 -0.16 19 1 0.05 -0.12 0.02 0.08 -0.17 0.03 -0.01 0.45 0.15 20 6 -0.06 -0.02 0.02 0.05 0.02 -0.02 0.00 0.01 0.02 21 1 0.12 0.10 0.09 -0.10 -0.11 -0.09 -0.01 -0.08 -0.05 22 1 0.03 -0.18 -0.26 -0.02 0.15 0.23 0.03 -0.05 -0.08 23 1 0.09 0.16 0.08 -0.07 -0.13 -0.05 -0.05 -0.05 -0.08 24 6 -0.06 -0.02 -0.02 0.05 0.02 0.02 0.00 0.02 -0.02 25 1 0.03 -0.18 0.26 -0.02 0.15 -0.23 0.04 -0.06 0.09 26 1 0.12 0.11 -0.09 -0.10 -0.11 0.09 -0.01 -0.09 0.05 27 1 0.09 0.16 -0.08 -0.07 -0.13 0.05 -0.05 -0.06 0.08 28 6 -0.03 -0.06 0.00 0.03 0.05 0.00 -0.03 0.01 0.00 29 1 -0.28 0.20 0.00 0.23 -0.16 0.00 0.10 -0.10 0.00 30 1 0.20 0.03 0.03 -0.16 -0.03 -0.03 0.13 -0.03 -0.05 31 1 0.20 0.03 -0.03 -0.16 -0.03 0.03 0.13 -0.03 0.05 32 6 -0.05 0.03 -0.03 -0.04 0.05 -0.03 -0.02 0.00 0.03 33 1 0.20 -0.04 -0.16 0.16 -0.08 -0.11 0.14 0.04 -0.09 34 1 -0.13 -0.04 0.27 -0.17 -0.07 0.29 0.07 0.07 -0.14 35 1 0.12 -0.04 0.03 0.18 -0.04 -0.06 0.10 -0.05 -0.14 61 62 63 A A A Frequencies -- 1366.2147 1367.8387 1369.7970 Red. masses -- 1.1700 1.1687 1.1694 Frc consts -- 1.2867 1.2883 1.2928 IR Inten -- 25.7235 22.5106 31.7733 Atom AN X Y Z X Y Z X Y Z 1 42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 15 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 0.07 13 1 0.01 0.01 0.02 0.03 0.03 0.06 -0.14 -0.14 -0.34 14 1 0.02 0.01 0.01 0.06 0.02 0.04 -0.35 -0.08 -0.20 15 1 0.01 -0.01 0.02 0.04 -0.02 0.06 -0.21 0.10 -0.34 16 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.02 0.08 0.14 0.00 0.00 0.00 -0.01 18 1 -0.01 0.02 0.00 0.02 0.17 -0.07 0.01 0.00 0.00 19 1 0.01 -0.01 0.00 0.02 0.17 0.07 -0.01 0.00 0.00 20 6 0.01 0.05 0.07 0.00 -0.03 -0.04 0.00 0.00 0.00 21 1 -0.03 -0.36 -0.20 0.01 0.21 0.12 0.00 -0.02 -0.01 22 1 0.09 -0.16 -0.35 -0.06 0.10 0.20 0.00 -0.01 -0.02 23 1 -0.15 -0.16 -0.33 0.09 0.10 0.19 -0.01 -0.01 -0.02 24 6 -0.01 -0.05 0.07 0.00 -0.03 0.04 0.00 0.00 0.00 25 1 -0.09 0.16 -0.35 -0.06 0.10 -0.19 0.00 0.01 -0.02 26 1 0.03 0.36 -0.20 0.01 0.21 -0.12 0.00 0.02 -0.01 27 1 0.15 0.17 -0.33 0.09 0.10 -0.19 0.01 0.01 -0.02 28 6 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 -0.28 0.30 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 0.00 -0.39 0.10 0.14 0.00 0.00 0.00 31 1 0.01 0.00 0.00 -0.39 0.10 -0.14 0.00 0.00 0.00 32 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.01 0.07 33 1 -0.02 0.00 0.01 0.06 0.02 -0.04 0.35 0.08 -0.20 34 1 -0.01 -0.01 0.02 0.03 0.03 -0.06 0.14 0.14 -0.34 35 1 -0.01 0.01 0.02 0.04 -0.02 -0.06 0.21 -0.10 -0.34 64 65 66 A A A Frequencies -- 1390.2533 1391.8900 1482.7761 Red. masses -- 1.1652 1.1651 1.0547 Frc consts -- 1.3269 1.3299 1.3663 IR Inten -- 21.4487 5.7659 0.1092 Atom AN X Y Z X Y Z X Y Z 1 42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.02 -0.04 -0.01 -0.05 0.01 0.02 -0.01 13 1 -0.05 -0.05 -0.12 0.12 0.13 0.27 -0.12 -0.16 0.13 14 1 -0.12 -0.03 -0.07 0.28 0.07 0.16 0.12 -0.11 0.03 15 1 -0.08 0.04 -0.12 0.17 -0.09 0.27 -0.13 0.06 -0.02 16 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.00 0.00 0.02 17 1 0.05 0.08 0.00 -0.13 -0.21 0.00 0.00 0.00 -0.24 18 1 -0.02 0.08 -0.01 -0.01 -0.25 0.10 0.11 -0.11 -0.02 19 1 -0.02 0.08 0.01 -0.01 -0.25 -0.10 -0.11 0.11 -0.02 20 6 0.00 0.04 0.05 0.00 0.02 0.02 0.02 -0.02 0.01 21 1 -0.02 -0.26 -0.14 -0.01 -0.12 -0.07 -0.17 -0.11 -0.05 22 1 0.07 -0.12 -0.25 0.03 -0.04 -0.11 -0.17 0.22 -0.16 23 1 -0.11 -0.12 -0.23 -0.04 -0.04 -0.11 0.13 0.15 0.02 24 6 0.00 0.04 -0.05 0.00 0.02 -0.02 -0.02 0.02 0.01 25 1 0.07 -0.12 0.25 0.03 -0.04 0.11 0.17 -0.22 -0.16 26 1 -0.02 -0.26 0.14 -0.01 -0.12 0.07 0.17 0.11 -0.05 27 1 -0.11 -0.12 0.23 -0.04 -0.04 0.11 -0.13 -0.15 0.02 28 6 0.06 -0.03 0.00 0.02 -0.01 0.00 0.00 0.00 -0.04 29 1 -0.23 0.24 0.00 -0.09 0.09 0.00 0.00 0.00 0.40 30 1 -0.31 0.08 0.11 -0.12 0.03 0.04 0.23 0.12 0.04 31 1 -0.31 0.08 -0.11 -0.12 0.03 -0.04 -0.23 -0.13 0.04 32 6 0.02 0.00 -0.02 -0.04 -0.01 0.05 -0.01 -0.02 -0.01 33 1 -0.12 -0.03 0.07 0.28 0.07 -0.16 -0.12 0.11 0.03 34 1 -0.05 -0.05 0.12 0.12 0.12 -0.27 0.12 0.16 0.13 35 1 -0.08 0.04 0.12 0.17 -0.09 -0.27 0.13 -0.06 -0.02 67 68 69 A A A Frequencies -- 1484.9751 1491.5344 1495.1401 Red. masses -- 1.0542 1.0537 1.0524 Frc consts -- 1.3697 1.3812 1.3862 IR Inten -- 0.6987 2.1498 0.8927 Atom AN X Y Z X Y Z X Y Z 1 42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.03 0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 13 1 0.20 0.27 -0.22 0.03 0.03 0.05 -0.06 -0.07 -0.05 14 1 -0.20 0.19 -0.06 -0.01 -0.12 -0.02 0.03 0.14 0.04 15 1 0.22 -0.11 0.05 0.08 -0.03 -0.10 -0.13 0.05 0.13 16 6 0.00 0.00 -0.02 0.03 -0.01 0.00 -0.03 0.01 0.00 17 1 0.00 0.00 0.21 0.12 0.17 0.00 -0.11 -0.16 0.01 18 1 -0.10 0.09 0.02 -0.29 -0.03 0.21 0.28 0.04 -0.21 19 1 0.10 -0.09 0.02 -0.29 -0.03 -0.21 0.29 0.04 0.21 20 6 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 21 1 -0.11 -0.06 -0.02 0.27 0.00 -0.01 0.02 -0.09 -0.05 22 1 -0.09 0.13 -0.09 0.03 -0.04 0.17 -0.09 0.12 -0.04 23 1 0.08 0.08 0.02 0.02 0.06 -0.16 0.09 0.13 -0.08 24 6 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 25 1 0.09 -0.13 -0.09 0.03 -0.04 -0.17 -0.10 0.13 0.06 26 1 0.11 0.06 -0.02 0.27 0.00 0.01 -0.01 -0.09 0.05 27 1 -0.07 -0.08 0.02 0.02 0.06 0.16 0.10 0.12 0.06 28 6 0.00 0.00 -0.03 0.02 0.03 0.00 0.02 0.04 0.00 29 1 0.00 0.00 0.32 -0.14 0.17 0.00 -0.15 0.18 0.01 30 1 0.18 0.10 0.03 -0.05 -0.31 -0.23 -0.03 -0.34 -0.25 31 1 -0.18 -0.10 0.03 -0.05 -0.31 0.23 -0.05 -0.34 0.25 32 6 0.02 0.03 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 33 1 0.20 -0.19 -0.06 -0.01 -0.12 0.02 0.03 0.16 -0.04 34 1 -0.20 -0.27 -0.22 0.03 0.03 -0.05 -0.06 -0.07 0.06 35 1 -0.22 0.10 0.05 0.08 -0.03 0.10 -0.14 0.05 -0.14 70 71 72 A A A Frequencies -- 1495.3546 1496.3918 1498.3330 Red. masses -- 1.0525 1.0521 1.0512 Frc consts -- 1.3867 1.3880 1.3904 IR Inten -- 6.1152 3.2456 29.7905 Atom AN X Y Z X Y Z X Y Z 1 42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 -0.02 0.02 0.01 0.02 -0.02 -0.01 0.01 0.00 -0.01 13 1 0.05 0.07 0.17 -0.06 -0.08 -0.14 -0.07 -0.10 0.03 14 1 0.01 -0.34 -0.06 0.01 0.29 0.05 0.06 0.00 0.03 15 1 0.20 -0.06 -0.27 -0.19 0.06 0.24 -0.11 0.04 0.03 16 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 17 1 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 0.26 18 1 -0.06 0.05 0.02 0.03 -0.03 -0.01 -0.12 0.12 0.03 19 1 0.04 -0.05 0.00 -0.04 0.03 -0.01 0.12 -0.12 0.02 20 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.01 0.02 -0.02 21 1 0.30 -0.02 -0.02 0.35 -0.03 -0.03 -0.11 0.16 0.08 22 1 0.04 -0.05 0.18 0.03 -0.04 0.21 0.17 -0.22 0.00 23 1 0.02 0.06 -0.19 0.03 0.08 -0.24 -0.19 -0.26 0.17 24 6 0.03 0.00 0.00 0.03 0.00 0.01 -0.01 -0.02 -0.02 25 1 -0.03 0.04 0.18 -0.03 0.04 0.20 -0.17 0.22 0.00 26 1 -0.30 0.02 -0.02 -0.35 0.03 -0.03 0.11 -0.16 0.08 27 1 -0.03 -0.06 -0.20 -0.04 -0.08 -0.24 0.19 0.26 0.17 28 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 29 1 0.01 -0.01 0.24 0.00 0.00 0.21 0.00 0.00 0.39 30 1 0.14 0.08 0.03 0.12 0.07 0.02 0.23 0.12 0.04 31 1 -0.14 -0.06 0.01 -0.12 -0.06 0.02 -0.23 -0.12 0.03 32 6 0.02 -0.02 0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.01 33 1 -0.01 0.33 -0.05 -0.01 -0.29 0.06 -0.06 0.00 0.03 34 1 -0.05 -0.06 0.17 0.06 0.08 -0.14 0.08 0.10 0.04 35 1 -0.19 0.06 -0.26 0.20 -0.06 0.24 0.11 -0.05 0.03 73 74 75 A A A Frequencies -- 1499.0162 1501.7001 1505.1090 Red. masses -- 1.0491 1.0503 1.0515 Frc consts -- 1.3889 1.3955 1.4035 IR Inten -- 22.7961 8.1416 5.8220 Atom AN X Y Z X Y Z X Y Z 1 42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.03 -0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 13 1 -0.26 -0.34 0.28 0.02 0.03 0.08 -0.10 -0.14 0.06 14 1 0.27 -0.22 0.09 0.01 -0.16 -0.03 0.09 -0.01 0.04 15 1 -0.29 0.13 -0.04 0.09 -0.02 -0.13 -0.15 0.06 0.03 16 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.05 17 1 0.02 0.02 0.00 0.06 0.09 0.00 0.00 0.00 0.59 18 1 -0.03 0.01 0.02 -0.14 0.00 0.10 -0.27 0.28 0.05 19 1 -0.02 0.01 -0.02 -0.14 0.00 -0.10 0.27 -0.28 0.05 20 6 0.00 0.00 0.00 0.02 -0.03 0.02 0.00 -0.02 0.01 21 1 0.02 0.01 0.01 -0.25 -0.17 -0.07 0.01 -0.08 -0.04 22 1 0.02 -0.02 0.02 -0.24 0.32 -0.22 -0.11 0.15 -0.03 23 1 -0.01 -0.02 0.00 0.20 0.23 0.05 0.12 0.15 -0.06 24 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.02 0.01 25 1 0.01 -0.02 -0.02 -0.24 0.32 0.23 0.11 -0.15 -0.03 26 1 0.02 0.01 0.00 -0.25 -0.17 0.07 -0.01 0.08 -0.04 27 1 -0.01 -0.01 0.01 0.20 0.23 -0.05 -0.12 -0.15 -0.06 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 29 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 -0.14 30 1 0.01 0.03 0.02 0.01 0.00 0.00 -0.08 -0.04 -0.01 31 1 0.00 0.03 -0.02 0.01 0.00 0.00 0.08 0.05 -0.01 32 6 0.02 0.03 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.01 33 1 0.27 -0.22 -0.09 0.01 -0.16 0.03 -0.09 0.02 0.04 34 1 -0.26 -0.34 -0.28 0.02 0.03 -0.08 0.10 0.14 0.06 35 1 -0.29 0.13 0.04 0.09 -0.03 0.13 0.15 -0.06 0.03 76 77 78 A A A Frequencies -- 1511.0622 1516.3122 1848.4607 Red. masses -- 1.0466 1.0467 13.2263 Frc consts -- 1.4080 1.4179 26.6263 IR Inten -- 13.9647 26.5249 1069.0076 Atom AN X Y Z X Y Z X Y Z 1 42 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 0.45 0.44 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.31 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.39 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.27 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 -0.06 -0.07 -0.16 0.05 0.06 0.10 -0.01 -0.01 -0.01 14 1 0.00 0.30 0.05 -0.01 -0.21 -0.04 0.00 -0.01 0.00 15 1 -0.18 0.06 0.24 0.14 -0.04 -0.17 -0.02 0.01 -0.02 16 6 0.02 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 17 1 0.08 0.12 0.00 -0.10 -0.15 0.00 0.00 0.00 0.00 18 1 -0.17 -0.02 0.12 0.25 0.04 -0.18 0.00 0.00 0.00 19 1 -0.18 -0.01 -0.12 0.25 0.04 0.18 0.00 0.00 0.00 20 6 -0.02 -0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 21 1 0.19 -0.10 -0.06 0.30 -0.09 -0.06 0.00 0.00 0.00 22 1 -0.09 0.12 0.09 -0.04 0.06 0.15 0.00 0.00 0.00 23 1 0.12 0.18 -0.18 0.09 0.15 -0.25 0.00 0.00 0.00 24 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 25 1 -0.09 0.12 -0.09 -0.04 0.06 -0.15 0.00 0.00 0.00 26 1 0.19 -0.10 0.06 0.30 -0.09 0.06 0.00 0.00 0.00 27 1 0.12 0.18 0.18 0.09 0.15 0.25 0.00 0.00 0.00 28 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 29 1 0.09 -0.10 0.00 0.08 -0.09 0.00 -0.03 0.02 0.00 30 1 0.02 0.18 0.14 0.02 0.16 0.12 -0.02 -0.04 -0.02 31 1 0.02 0.18 -0.13 0.02 0.16 -0.12 -0.02 -0.04 0.02 32 6 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 33 1 0.00 0.30 -0.05 -0.01 -0.21 0.04 0.00 -0.01 0.00 34 1 -0.06 -0.07 0.16 0.05 0.06 -0.10 -0.01 -0.01 0.01 35 1 -0.19 0.06 -0.24 0.14 -0.04 0.17 -0.02 0.01 0.02 79 80 81 A A A Frequencies -- 1850.7082 1869.9458 1960.4415 Red. masses -- 13.2224 13.2059 13.1852 Frc consts -- 26.6831 27.2067 29.8569 IR Inten -- 1960.9034 666.0222 321.6370 Atom AN X Y Z X Y Z X Y Z 1 42 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 0.28 0.27 0.00 0.26 0.24 0.00 3 8 0.00 0.00 0.00 -0.19 -0.19 0.00 -0.17 -0.16 0.00 4 6 0.00 0.00 0.00 -0.34 0.39 0.00 -0.24 0.28 0.00 5 8 0.00 0.00 0.00 0.24 -0.27 0.00 0.16 -0.19 0.00 6 6 0.01 0.01 0.57 0.01 0.01 0.35 -0.01 -0.01 -0.46 7 8 -0.01 -0.01 -0.42 -0.01 0.00 -0.25 0.01 0.01 0.31 8 6 -0.01 -0.01 0.57 0.01 0.01 -0.35 -0.01 -0.01 0.46 9 8 0.01 0.01 -0.42 -0.01 0.00 0.25 0.01 0.01 -0.31 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 -0.03 14 1 -0.03 0.04 0.00 0.01 -0.02 0.00 0.00 0.01 0.01 15 1 -0.02 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 18 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 22 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 0.02 23 1 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.02 26 1 0.04 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 27 1 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 30 1 -0.01 0.00 0.00 0.01 0.04 0.02 0.00 0.01 0.00 31 1 0.01 0.00 0.00 0.01 0.04 -0.02 0.00 0.01 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.03 -0.04 0.00 0.01 -0.02 0.00 0.00 0.01 -0.01 34 1 0.01 0.00 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 0.03 35 1 0.02 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 82 83 84 A A A Frequencies -- 3054.6017 3056.4351 3056.8003 Red. masses -- 1.0322 1.0326 1.0327 Frc consts -- 5.6746 5.6837 5.6852 IR Inten -- 7.0363 11.6182 12.0329 Atom AN X Y Z X Y Z X Y Z 1 42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 13 1 -0.05 0.04 0.01 -0.01 0.01 0.00 -0.36 0.32 0.05 14 1 0.03 0.01 -0.05 0.00 0.00 -0.01 0.20 0.06 -0.31 15 1 -0.02 -0.04 0.00 0.00 -0.01 0.00 -0.13 -0.35 0.00 16 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.54 -0.29 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.11 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.27 -0.11 0.41 0.01 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 21 1 0.00 -0.06 0.09 0.01 -0.21 0.32 0.00 0.01 -0.01 22 1 0.12 0.08 -0.01 0.41 0.27 -0.05 -0.01 -0.01 0.00 23 1 -0.10 0.07 0.00 -0.31 0.22 0.00 0.01 -0.01 0.00 24 6 0.00 -0.01 0.01 0.01 0.02 -0.02 0.00 0.00 0.00 25 1 0.12 0.08 0.01 -0.38 -0.25 -0.05 0.01 0.00 0.00 26 1 0.00 -0.06 -0.09 -0.01 0.20 0.30 0.00 0.00 -0.01 27 1 -0.10 0.07 0.00 0.29 -0.21 0.00 -0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 31 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 33 1 0.03 0.01 0.04 -0.01 0.00 -0.01 -0.19 -0.06 -0.30 34 1 -0.05 0.04 -0.01 0.01 -0.01 0.00 0.35 -0.31 0.05 35 1 -0.01 -0.04 0.00 0.00 0.01 0.00 0.12 0.34 0.00 85 86 87 A A A Frequencies -- 3057.0600 3057.3844 3057.9180 Red. masses -- 1.0328 1.0328 1.0328 Frc consts -- 5.6867 5.6881 5.6901 IR Inten -- 16.9261 48.5833 32.4471 Atom AN X Y Z X Y Z X Y Z 1 42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 -0.02 0.00 -0.02 0.01 0.00 0.01 13 1 0.18 -0.16 -0.03 0.28 -0.24 -0.04 -0.11 0.10 0.02 14 1 -0.10 -0.03 0.16 -0.15 -0.05 0.24 0.06 0.02 -0.10 15 1 0.06 0.17 0.00 0.10 0.27 0.00 -0.04 -0.11 0.00 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 -0.10 0.05 0.00 0.11 -0.06 0.00 -0.13 0.07 0.00 18 1 0.05 0.02 0.07 -0.05 -0.02 -0.08 0.06 0.03 0.10 19 1 0.05 0.02 -0.07 -0.05 -0.02 0.08 0.06 0.03 -0.10 20 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 21 1 0.01 -0.14 0.22 0.00 0.04 -0.06 0.01 -0.12 0.18 22 1 0.27 0.18 -0.03 -0.07 -0.05 0.01 0.23 0.15 -0.03 23 1 -0.20 0.14 0.00 0.05 -0.03 0.00 -0.17 0.12 0.00 24 6 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 25 1 0.30 0.20 0.04 -0.07 -0.05 -0.01 0.24 0.16 0.03 26 1 0.01 -0.16 -0.24 0.00 0.04 0.06 0.01 -0.12 -0.19 27 1 -0.22 0.16 0.00 0.05 -0.04 0.00 -0.18 0.13 0.00 28 6 0.02 0.00 0.00 -0.03 0.00 0.00 -0.03 0.01 0.00 29 1 -0.20 -0.22 0.00 0.26 0.28 0.00 0.33 0.35 0.00 30 1 -0.02 0.13 -0.18 0.02 -0.16 0.23 0.03 -0.21 0.30 31 1 -0.01 0.13 0.18 0.02 -0.16 -0.23 0.03 -0.21 -0.30 32 6 -0.01 0.00 0.01 -0.02 0.00 0.02 0.01 0.00 -0.01 33 1 -0.10 -0.03 -0.16 -0.15 -0.05 -0.25 0.06 0.02 0.10 34 1 0.19 -0.16 0.03 0.28 -0.25 0.04 -0.11 0.10 -0.02 35 1 0.06 0.18 0.00 0.10 0.27 0.00 -0.04 -0.11 0.00 88 89 90 A A A Frequencies -- 3156.3160 3158.8985 3160.2297 Red. masses -- 1.1016 1.1018 1.1015 Frc consts -- 6.4659 6.4776 6.4817 IR Inten -- 19.0551 0.0651 9.6022 Atom AN X Y Z X Y Z X Y Z 1 42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 0.08 0.01 -0.01 0.01 0.00 0.05 -0.04 -0.01 14 1 -0.04 -0.02 0.07 0.00 0.00 0.01 0.02 0.01 -0.04 15 1 0.03 0.06 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 16 6 -0.09 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 17 1 0.62 -0.35 0.00 0.00 0.00 0.00 -0.11 0.06 0.00 18 1 0.21 0.11 0.37 0.04 0.02 0.06 -0.04 -0.02 -0.07 19 1 0.21 0.11 -0.37 -0.04 -0.02 0.06 -0.04 -0.02 0.07 20 6 -0.01 0.00 0.00 -0.06 -0.02 0.03 -0.05 -0.02 0.02 21 1 0.00 0.01 -0.02 -0.03 0.16 -0.26 -0.02 0.16 -0.25 22 1 0.08 0.06 -0.01 0.43 0.29 -0.04 0.37 0.25 -0.03 23 1 0.08 -0.06 0.00 0.29 -0.23 0.00 0.22 -0.17 0.00 24 6 -0.01 0.00 0.00 0.06 0.02 0.03 -0.05 -0.02 -0.03 25 1 0.08 0.06 0.01 -0.42 -0.28 -0.04 0.38 0.26 0.04 26 1 0.00 0.01 0.02 0.03 -0.16 -0.26 -0.02 0.17 0.26 27 1 0.08 -0.06 0.00 -0.28 0.22 0.00 0.22 -0.18 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.00 29 1 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.22 -0.23 0.00 30 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.03 -0.12 0.18 31 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.12 -0.18 32 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.04 -0.02 -0.07 0.00 0.00 0.01 0.02 0.01 0.04 34 1 -0.08 0.08 -0.01 0.01 -0.01 0.00 0.04 -0.04 0.00 35 1 0.03 0.06 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 91 92 93 A A A Frequencies -- 3160.4367 3162.4166 3163.5593 Red. masses -- 1.1020 1.1011 1.1010 Frc consts -- 6.4850 6.4880 6.4921 IR Inten -- 0.7015 41.5792 31.9747 Atom AN X Y Z X Y Z X Y Z 1 42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.04 -0.03 -0.04 0.04 0.03 0.00 0.00 0.00 13 1 -0.39 0.33 0.04 0.37 -0.32 -0.04 0.04 -0.03 0.00 14 1 -0.18 -0.08 0.32 0.18 0.08 -0.31 0.02 0.01 -0.03 15 1 0.12 0.28 0.00 -0.11 -0.25 0.00 -0.01 -0.03 0.00 16 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.15 -0.09 0.00 0.04 -0.03 0.00 18 1 -0.01 0.00 -0.01 0.05 0.03 0.09 0.02 0.01 0.03 19 1 0.01 0.00 -0.01 0.05 0.03 -0.09 0.02 0.01 -0.03 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 21 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 0.12 22 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.19 -0.13 0.02 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 0.10 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 25 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.19 -0.13 -0.02 26 1 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.08 -0.13 27 1 0.01 -0.01 0.00 0.01 0.00 0.00 -0.12 0.10 0.00 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.08 0.00 29 1 0.00 0.00 0.00 0.07 0.07 0.00 -0.45 -0.45 0.00 30 1 0.00 0.00 0.00 -0.01 0.04 -0.05 0.05 -0.23 0.36 31 1 0.00 0.00 0.00 -0.01 0.04 0.06 0.05 -0.23 -0.36 32 6 -0.04 0.04 -0.03 -0.04 0.04 -0.03 0.00 0.00 0.00 33 1 0.18 0.08 0.32 0.18 0.08 0.32 0.02 0.01 0.03 34 1 0.39 -0.33 0.04 0.38 -0.32 0.04 0.04 -0.03 0.00 35 1 -0.12 -0.28 0.00 -0.11 -0.26 0.00 -0.01 -0.03 0.00 94 95 96 A A A Frequencies -- 3170.5511 3173.8382 3174.5280 Red. masses -- 1.1015 1.1010 1.1011 Frc consts -- 6.5236 6.5346 6.5380 IR Inten -- 9.9986 0.0987 14.1572 Atom AN X Y Z X Y Z X Y Z 1 42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 13 1 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.00 14 1 0.03 0.01 -0.05 -0.10 -0.03 0.18 0.04 0.01 -0.08 15 1 0.03 0.08 0.00 -0.08 -0.23 -0.01 0.04 0.10 0.00 16 6 0.00 0.00 -0.08 0.00 0.00 0.04 0.01 0.00 0.00 17 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.05 0.03 0.00 18 1 0.32 0.15 0.47 -0.16 -0.07 -0.23 -0.02 -0.01 -0.04 19 1 -0.32 -0.15 0.47 0.15 0.07 -0.23 -0.02 -0.01 0.03 20 6 -0.01 0.03 -0.02 -0.03 0.04 -0.03 -0.03 0.04 -0.03 21 1 0.01 -0.16 0.25 0.01 -0.22 0.36 0.01 -0.25 0.40 22 1 -0.05 -0.02 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 23 1 0.18 -0.13 -0.01 0.34 -0.25 -0.02 0.39 -0.28 -0.02 24 6 0.01 -0.03 -0.02 0.02 -0.03 -0.02 -0.03 0.05 0.03 25 1 0.05 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 26 1 -0.01 0.15 0.25 -0.01 0.18 0.30 0.01 -0.26 -0.43 27 1 -0.17 0.12 -0.01 -0.28 0.21 -0.01 0.41 -0.30 0.02 28 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 30 1 0.00 0.03 -0.04 -0.01 0.06 -0.08 0.00 -0.01 0.01 31 1 0.00 -0.03 -0.04 0.01 -0.06 -0.09 0.00 0.00 -0.01 32 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 33 1 -0.03 -0.01 -0.05 0.11 0.03 0.18 -0.01 0.00 -0.01 34 1 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 35 1 -0.03 -0.08 0.00 0.09 0.23 -0.01 0.00 -0.01 0.00 97 98 99 A A A Frequencies -- 3174.7779 3175.6381 3177.7194 Red. masses -- 1.1014 1.1015 1.1014 Frc consts -- 6.5404 6.5447 6.5529 IR Inten -- 6.4833 8.2102 5.6140 Atom AN X Y Z X Y Z X Y Z 1 42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.04 0.03 -0.03 -0.05 0.03 0.00 0.00 0.00 13 1 -0.03 0.01 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 14 1 0.20 0.06 -0.35 0.23 0.07 -0.39 0.00 0.00 0.00 15 1 0.15 0.41 0.02 0.19 0.50 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 -0.06 -0.20 0.00 0.00 0.01 0.01 0.01 0.02 19 1 0.14 0.06 -0.20 0.01 0.00 -0.01 -0.01 -0.01 0.02 20 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 21 1 0.00 -0.06 0.09 0.00 0.02 -0.03 0.00 0.05 -0.08 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.10 -0.07 0.00 -0.04 0.03 0.00 -0.07 0.05 0.00 24 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 25 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.10 0.17 0.00 0.02 0.04 0.00 -0.05 -0.08 27 1 -0.17 0.12 -0.01 -0.04 0.03 0.00 0.07 -0.05 0.00 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.09 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 30 1 -0.01 0.03 -0.04 0.00 0.00 0.00 -0.07 0.41 -0.55 31 1 0.01 -0.03 -0.04 0.00 0.00 0.00 0.07 -0.41 -0.55 32 6 0.03 0.04 0.03 -0.03 -0.05 -0.03 0.00 0.00 0.00 33 1 -0.21 -0.06 -0.36 0.22 0.07 0.39 0.00 0.00 0.00 34 1 0.03 -0.01 0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 35 1 -0.16 -0.43 0.02 0.18 0.49 -0.02 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 15 and mass 30.97376 Atom 11 has atomic number 15 and mass 30.97376 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Molecular mass: 361.97354 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 5142.511746126.363417152.21094 X 1.00000 -0.00057 0.00000 Y 0.00057 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01684 0.01414 0.01211 Rotational constants (GHZ): 0.35095 0.29459 0.25233 1 imaginary frequencies ignored. Zero-point vibrational energy 693288.4 (Joules/Mol) 165.69991 (Kcal/Mol) Warning -- explicit consideration of 39 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.96 75.09 77.21 79.70 95.50 (Kelvin) 110.01 118.99 120.32 131.70 131.84 196.88 199.46 208.79 212.90 217.03 232.25 249.18 251.54 265.99 266.94 272.90 276.92 355.42 356.33 357.75 361.75 444.19 455.59 570.90 575.09 604.36 616.18 658.20 679.75 695.71 781.93 807.12 848.82 873.55 910.28 911.46 912.97 993.85 998.93 999.79 1002.89 1239.42 1240.95 1315.21 1315.85 1320.81 1325.55 1451.23 1451.42 1454.18 1455.23 1465.98 1477.60 1962.02 1965.68 1968.01 1970.83 2000.26 2002.62 2133.38 2136.55 2145.98 2151.17 2151.48 2152.97 2155.76 2156.75 2160.61 2165.51 2174.08 2181.63 2659.52 2662.75 2690.43 2820.63 4394.89 4397.52 4398.05 4398.42 4398.89 4399.66 4541.23 4544.94 4546.86 4547.16 4550.01 4551.65 4561.71 4566.44 4567.43 4567.79 4569.03 4572.02 Zero-point correction= 0.264060 (Hartree/Particle) Thermal correction to Energy= 0.289213 Thermal correction to Enthalpy= 0.290157 Thermal correction to Gibbs Free Energy= 0.208515 Sum of electronic and zero-point Energies= -773.096175 Sum of electronic and thermal Energies= -773.071022 Sum of electronic and thermal Enthalpies= -773.070078 Sum of electronic and thermal Free Energies= -773.151719 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 181.484 85.781 171.830 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.553 Rotational 0.889 2.981 33.777 Vibrational 179.706 79.820 94.501 Vibration 1 0.594 1.983 5.662 Vibration 2 0.596 1.977 4.733 Vibration 3 0.596 1.976 4.678 Vibration 4 0.596 1.975 4.615 Vibration 5 0.598 1.970 4.258 Vibration 6 0.599 1.965 3.980 Vibration 7 0.600 1.961 3.826 Vibration 8 0.601 1.960 3.804 Vibration 9 0.602 1.955 3.627 Vibration 10 0.602 1.955 3.625 Vibration 11 0.614 1.917 2.848 Vibration 12 0.614 1.915 2.823 Vibration 13 0.617 1.908 2.735 Vibration 14 0.617 1.905 2.698 Vibration 15 0.618 1.902 2.662 Vibration 16 0.622 1.890 2.533 Vibration 17 0.627 1.875 2.401 Vibration 18 0.627 1.873 2.383 Vibration 19 0.631 1.860 2.279 Vibration 20 0.632 1.860 2.272 Vibration 21 0.633 1.854 2.231 Vibration 22 0.634 1.850 2.204 Vibration 23 0.661 1.768 1.752 Vibration 24 0.661 1.767 1.747 Vibration 25 0.662 1.765 1.740 Vibration 26 0.663 1.760 1.721 Vibration 27 0.698 1.657 1.369 Vibration 28 0.704 1.642 1.327 Vibration 29 0.763 1.477 0.975 Vibration 30 0.766 1.471 0.964 Vibration 31 0.783 1.427 0.892 Vibration 32 0.790 1.409 0.864 Vibration 33 0.816 1.344 0.773 Vibration 34 0.829 1.311 0.731 Vibration 35 0.840 1.287 0.701 Vibration 36 0.899 1.154 0.558 Vibration 37 0.917 1.116 0.522 Vibration 38 0.947 1.053 0.467 Vibration 39 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.123002D-95 -95.910087 -220.841136 Total V=0 0.353712D+26 25.548649 58.827939 Vib (Bot) 0.845643-111 -111.072813 -255.754603 Vib (Bot) 1 0.634220D+01 0.802240 1.847226 Vib (Bot) 2 0.396025D+01 0.597722 1.376307 Vib (Bot) 3 0.385097D+01 0.585570 1.348325 Vib (Bot) 4 0.372987D+01 0.571694 1.316373 Vib (Bot) 5 0.310884D+01 0.492598 1.134250 Vib (Bot) 6 0.269487D+01 0.430537 0.991348 Vib (Bot) 7 0.248921D+01 0.396062 0.911966 Vib (Bot) 8 0.246115D+01 0.391139 0.900630 Vib (Bot) 9 0.224549D+01 0.351311 0.808923 Vib (Bot) 10 0.224305D+01 0.350839 0.807838 Vib (Bot) 11 0.148724D+01 0.172382 0.396923 Vib (Bot) 12 0.146726D+01 0.166506 0.383394 Vib (Bot) 13 0.139924D+01 0.145891 0.335926 Vib (Bot) 14 0.137112D+01 0.137074 0.315625 Vib (Bot) 15 0.134388D+01 0.128362 0.295564 Vib (Bot) 16 0.125188D+01 0.097562 0.224645 Vib (Bot) 17 0.116240D+01 0.065356 0.150487 Vib (Bot) 18 0.115088D+01 0.061029 0.140525 Vib (Bot) 19 0.108460D+01 0.035268 0.081208 Vib (Bot) 20 0.108045D+01 0.033603 0.077374 Vib (Bot) 21 0.105530D+01 0.023378 0.053829 Vib (Bot) 22 0.103890D+01 0.016574 0.038163 Vib (Bot) 23 0.791169D+00 -0.101731 -0.234244 Vib (Bot) 24 0.788926D+00 -0.102964 -0.237083 Vib (Bot) 25 0.785424D+00 -0.104896 -0.241531 Vib (Bot) 26 0.775713D+00 -0.110299 -0.253972 Vib (Bot) 27 0.612943D+00 -0.212580 -0.489483 Vib (Bot) 28 0.594843D+00 -0.225598 -0.519458 Vib (Bot) 29 0.450245D+00 -0.346551 -0.797963 Vib (Bot) 30 0.446016D+00 -0.350650 -0.807400 Vib (Bot) 31 0.418001D+00 -0.378823 -0.872272 Vib (Bot) 32 0.407392D+00 -0.389988 -0.897980 Vib (Bot) 33 0.372575D+00 -0.428786 -0.987316 Vib (Bot) 34 0.356285D+00 -0.448202 -1.032024 Vib (Bot) 35 0.344823D+00 -0.462404 -1.064725 Vib (Bot) 36 0.290570D+00 -0.536749 -1.235911 Vib (Bot) 37 0.276792D+00 -0.557847 -1.284489 Vib (Bot) 38 0.255713D+00 -0.592246 -1.363698 Vib (Bot) 39 0.244126D+00 -0.612386 -1.410072 Vib (V=0) 0.243178D+11 10.385924 23.914473 Vib (V=0) 1 0.686188D+01 0.836443 1.925982 Vib (V=0) 2 0.449169D+01 0.652409 1.502228 Vib (V=0) 3 0.438329D+01 0.641801 1.477801 Vib (V=0) 4 0.426323D+01 0.629739 1.450028 Vib (V=0) 5 0.364879D+01 0.562149 1.294396 Vib (V=0) 6 0.324086D+01 0.510660 1.175838 Vib (V=0) 7 0.303893D+01 0.482721 1.111506 Vib (V=0) 8 0.301143D+01 0.478773 1.102415 Vib (V=0) 9 0.280048D+01 0.447233 1.029792 Vib (V=0) 10 0.279810D+01 0.446864 1.028942 Vib (V=0) 11 0.206904D+01 0.315769 0.727085 Vib (V=0) 12 0.205011D+01 0.311777 0.717893 Vib (V=0) 13 0.198589D+01 0.297954 0.686065 Vib (V=0) 14 0.195944D+01 0.292132 0.672658 Vib (V=0) 15 0.193388D+01 0.286430 0.659530 Vib (V=0) 16 0.184803D+01 0.266710 0.614123 Vib (V=0) 17 0.176537D+01 0.246837 0.568363 Vib (V=0) 18 0.175480D+01 0.244227 0.562354 Vib (V=0) 19 0.169430D+01 0.228990 0.527269 Vib (V=0) 20 0.169053D+01 0.228023 0.525043 Vib (V=0) 21 0.166776D+01 0.222134 0.511483 Vib (V=0) 22 0.165296D+01 0.218262 0.502567 Vib (V=0) 23 0.143592D+01 0.157131 0.361807 Vib (V=0) 24 0.143403D+01 0.156557 0.360486 Vib (V=0) 25 0.143107D+01 0.155661 0.358422 Vib (V=0) 26 0.142289D+01 0.153172 0.352692 Vib (V=0) 27 0.129101D+01 0.110930 0.255426 Vib (V=0) 28 0.127707D+01 0.106215 0.244568 Vib (V=0) 29 0.117285D+01 0.069241 0.159433 Vib (V=0) 30 0.117002D+01 0.068194 0.157023 Vib (V=0) 31 0.115171D+01 0.061343 0.141247 Vib (V=0) 32 0.114496D+01 0.058789 0.135366 Vib (V=0) 33 0.112355D+01 0.050592 0.116492 Vib (V=0) 34 0.111395D+01 0.046867 0.107915 Vib (V=0) 35 0.110737D+01 0.044294 0.101991 Vib (V=0) 36 0.107830D+01 0.032740 0.075386 Vib (V=0) 37 0.107150D+01 0.029993 0.069061 Vib (V=0) 38 0.106160D+01 0.025959 0.059773 Vib (V=0) 39 0.105641D+01 0.023834 0.054881 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270689D+09 8.432470 19.416481 Rotational 0.537348D+07 6.730256 15.496986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000157608 -0.000006480 0.000019378 2 6 -0.000014894 0.000002557 0.000051772 3 8 -0.000000181 -0.000002723 -0.000001958 4 6 -0.000020582 0.000000881 0.000044009 5 8 -0.000002189 -0.000000249 0.000014494 6 6 -0.000026978 -0.000029263 -0.000125791 7 8 0.000006771 0.000011853 0.000003312 8 6 -0.000026889 0.000031799 -0.000122959 9 8 0.000005862 -0.000011806 0.000002002 10 15 0.000114898 -0.000000149 0.000150790 11 15 0.000028641 0.000001949 0.000046012 12 6 0.000025696 0.000027836 -0.000026676 13 1 -0.000023224 -0.000033022 0.000029062 14 1 -0.000013857 -0.000018104 -0.000011056 15 1 0.000004392 0.000008305 -0.000010764 16 6 0.000027635 -0.000002554 -0.000006698 17 1 -0.000068362 0.000001297 -0.000038445 18 1 -0.000052349 -0.000020056 -0.000037452 19 1 -0.000054032 0.000025107 -0.000036125 20 6 -0.000058407 0.000043193 0.000001751 21 1 -0.000003431 -0.000011417 0.000005352 22 1 0.000019887 -0.000047506 0.000012605 23 1 0.000036739 0.000012927 -0.000009465 24 6 -0.000059043 -0.000037453 0.000001463 25 1 0.000021901 0.000047182 0.000012122 26 1 -0.000002675 0.000011266 0.000005803 27 1 0.000035401 -0.000022369 -0.000009951 28 6 -0.000023254 0.000000529 0.000005846 29 1 -0.000015418 -0.000000036 -0.000038585 30 1 -0.000004299 -0.000010897 0.000043895 31 1 -0.000004524 0.000011778 0.000045224 32 6 0.000023683 -0.000029517 -0.000028025 33 1 -0.000012989 0.000017758 -0.000010277 34 1 -0.000022814 0.000034122 0.000030137 35 1 0.000001277 -0.000006739 -0.000010804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157608 RMS 0.000038776 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Mo 2 C 1 0.000050( 1) 3 O 2 -0.000002( 2) 1 0.000000( 35) 4 C 1 -0.000022( 3) 2 -0.000254( 36) 3 0.000000( 68) 0 5 O 4 -0.000002( 4) 1 -0.000033( 37) 2 0.000000( 69) 0 6 C 1 -0.000015( 5) 2 0.000463( 38) 3 -0.000062( 70) 0 7 O 6 0.000012( 6) 1 0.000004( 39) 2 0.000000( 71) 0 8 C 1 -0.000017( 7) 2 0.000461( 40) 3 0.000069( 72) 0 9 O 8 0.000012( 8) 1 0.000002( 41) 2 0.000000( 73) 0 10 P 1 0.000050( 9) 2 -0.000240( 42) 3 0.000010( 74) 0 11 P 1 -0.000123( 10) 2 -0.000137( 43) 3 -0.000026( 75) 0 12 C 10 0.000004( 11) 1 -0.000075( 44) 2 -0.000077( 76) 0 13 H 12 0.000023( 12) 10 0.000091( 45) 1 -0.000009( 77) 0 14 H 12 0.000018( 13) 10 0.000016( 46) 1 -0.000031( 78) 0 15 H 12 -0.000008( 14) 10 -0.000024( 47) 1 -0.000004( 79) 0 16 C 10 0.000183( 15) 1 0.000195( 48) 2 -0.000005( 80) 0 17 H 16 0.000054( 16) 10 0.000117( 49) 1 0.000000( 81) 0 18 H 16 -0.000005( 17) 10 0.000139( 50) 1 -0.000011( 82) 0 19 H 16 -0.000009( 18) 10 0.000142( 51) 1 0.000013( 83) 0 20 C 11 -0.000005( 19) 1 0.000073( 52) 2 0.000026( 84) 0 21 H 20 -0.000009( 20) 11 -0.000016( 53) 1 -0.000010( 85) 0 22 H 20 -0.000005( 21) 11 -0.000109( 54) 1 0.000010( 86) 0 23 H 20 -0.000037( 22) 11 0.000029( 55) 1 0.000012( 87) 0 24 C 11 -0.000002( 23) 1 0.000074( 56) 2 -0.000051( 88) 0 25 H 24 -0.000005( 24) 11 -0.000110( 57) 1 -0.000010( 89) 0 26 H 24 -0.000009( 25) 11 -0.000016( 58) 1 0.000011( 90) 0 27 H 24 -0.000036( 26) 11 0.000043( 59) 1 -0.000020( 91) 0 28 C 11 -0.000066( 27) 1 -0.000188( 60) 2 -0.000001( 92) 0 29 H 28 0.000039( 28) 11 -0.000029( 61) 1 -0.000001( 93) 0 30 H 28 0.000003( 29) 11 -0.000047( 62) 1 0.000076( 94) 0 31 H 28 0.000003( 30) 11 -0.000050( 63) 1 -0.000079( 95) 0 32 C 10 0.000006( 31) 1 -0.000058( 64) 2 0.000080( 96) 0 33 H 32 0.000017( 32) 10 0.000016( 65) 1 0.000030( 97) 0 34 H 32 0.000024( 33) 10 0.000093( 66) 1 0.000011( 98) 0 35 H 32 -0.000009( 34) 10 -0.000018( 67) 1 0.000002( 99) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000463465 RMS 0.000094008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. Eigenvalues --- -0.00043 0.00001 0.00001 0.00002 0.00004 Eigenvalues --- 0.00039 0.00290 0.00326 0.00396 0.00440 Eigenvalues --- 0.00447 0.00460 0.03358 0.04990 0.05388 Eigenvalues --- 0.06061 0.06523 0.07590 0.07842 0.08148 Eigenvalues --- 0.08215 0.09140 0.09371 0.09709 0.09735 Eigenvalues --- 0.10089 0.10228 0.10411 0.10550 0.10573 Eigenvalues --- 0.10731 0.10826 0.10899 0.11037 0.11684 Eigenvalues --- 0.12213 0.14780 0.14903 0.15102 0.15212 Eigenvalues --- 0.15268 0.15367 0.16176 0.18863 0.19192 Eigenvalues --- 0.21132 0.21452 0.27838 0.27981 0.28156 Eigenvalues --- 0.28190 0.28535 0.28894 0.29301 0.29456 Eigenvalues --- 0.29463 0.29542 0.30135 0.30184 0.30318 Eigenvalues --- 0.30337 0.30462 0.30566 0.30686 0.30819 Eigenvalues --- 0.30865 0.32556 0.34084 0.35590 0.35627 Eigenvalues --- 0.35725 0.35736 0.35745 0.35774 0.35961 Eigenvalues --- 0.35988 0.36018 0.36067 0.36092 0.36130 Eigenvalues --- 0.36164 0.36168 0.36198 0.36274 0.36303 Eigenvalues --- 0.36528 0.43043 0.43066 0.44649 0.44728 Eigenvalues --- 0.46022 0.46300 0.47940 0.49562 0.60444 Eigenvalues --- 0.89071 0.90050 0.91209 0.95359 Eigenvalue 1 out of range, new value = 0.000434 Eigenvector: 1 B1 -0.00001 B2 0.00000 B3 -0.00002 B4 0.00000 B5 0.00035 B6 -0.00036 B7 -0.00031 B8 0.00035 B9 0.00010 B10 0.00001 B11 0.00094 B12 -0.00020 B13 0.00031 B14 -0.00084 B15 -0.00004 B16 0.00001 B17 -0.00029 B18 0.00031 B19 0.00084 B20 -0.00010 B21 -0.00009 B22 0.00136 B23 -0.00084 B24 0.00009 B25 0.00011 B26 -0.00138 B27 -0.00006 B28 0.00000 B29 0.00007 B30 -0.00007 B31 -0.00095 B32 -0.00033 B33 0.00022 B34 0.00087 A1 0.00016 A2 0.00001 A3 0.00000 A4 0.01198 A5 -0.00671 A6 -0.01190 A7 0.00667 A8 -0.00005 A9 -0.00009 A10 -0.01624 A11 -0.00617 A12 -0.00259 A13 -0.00026 A14 0.00011 A15 -0.00018 A16 0.00727 A17 -0.00718 A18 -0.00856 A19 -0.00100 A20 0.00051 A21 0.00443 A22 0.00854 A23 -0.00054 A24 0.00088 A25 -0.00420 A26 0.00001 A27 0.00001 A28 -0.00361 A29 0.00361 A30 0.01640 A31 0.00276 A32 0.00603 A33 0.00024 D1 -0.28906 D2 0.00417 D3 -0.28626 D4 0.00579 D5 -0.28620 D6 0.00569 D7 -0.28924 D8 -0.16885 D9 0.41046 D10 0.06477 D11 0.06046 D12 0.06275 D13 0.44103 D14 0.14865 D15 0.15727 D16 0.15740 D17 -0.06013 D18 0.00315 D19 0.00358 D20 0.00561 D21 -0.06018 D22 0.00262 D23 0.00200 D24 0.00447 D25 -0.07416 D26 -0.01411 D27 -0.01768 D28 -0.01771 D29 0.41025 D30 0.05747 D31 0.06184 D32 0.05967 Angle between quadratic step and forces= 86.90 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 3.74357 0.00005 0.00000 0.00051 0.00051 3.74408 B2 2.25326 0.00000 0.00000 -0.00003 -0.00003 2.25323 B3 3.74732 -0.00002 0.00000 -0.00016 -0.00016 3.74716 B4 2.25116 0.00000 0.00000 0.00002 0.00002 2.25117 B5 3.84080 -0.00002 0.00000 -0.00021 -0.00021 3.84059 B6 2.24489 0.00001 0.00000 0.00006 0.00006 2.24495 B7 3.84082 -0.00002 0.00000 -0.00022 -0.00022 3.84059 B8 2.24490 0.00001 0.00000 0.00005 0.00005 2.24495 B9 5.00380 0.00005 0.00000 0.00073 0.00073 5.00453 B10 5.01142 -0.00012 0.00000 -0.00210 -0.00210 5.00932 B11 3.57238 0.00000 0.00000 -0.00007 -0.00007 3.57230 B12 2.07218 0.00002 0.00000 0.00006 0.00006 2.07224 B13 2.06854 0.00002 0.00000 0.00008 0.00008 2.06861 B14 2.06812 -0.00001 0.00000 -0.00004 -0.00004 2.06808 B15 3.58237 0.00018 0.00000 0.00086 0.00086 3.58323 B16 2.07215 0.00005 0.00000 0.00019 0.00019 2.07234 B17 2.06898 -0.00001 0.00000 0.00004 0.00004 2.06902 B18 2.06898 -0.00001 0.00000 0.00004 0.00004 2.06902 B19 3.57709 -0.00001 0.00000 -0.00002 -0.00002 3.57707 B20 2.06850 -0.00001 0.00000 -0.00005 -0.00005 2.06845 B21 2.07211 -0.00001 0.00000 -0.00002 -0.00002 2.07209 B22 2.06842 -0.00004 0.00000 -0.00009 -0.00009 2.06833 B23 3.57711 0.00000 0.00000 -0.00004 -0.00004 3.57707 B24 2.07211 0.00000 0.00000 -0.00002 -0.00002 2.07209 B25 2.06850 -0.00001 0.00000 -0.00005 -0.00005 2.06845 B26 2.06840 -0.00004 0.00000 -0.00008 -0.00008 2.06832 B27 3.57160 -0.00007 0.00000 -0.00036 -0.00036 3.57124 B28 2.07223 0.00004 0.00000 0.00009 0.00009 2.07231 B29 2.06789 0.00000 0.00000 0.00002 0.00002 2.06791 B30 2.06790 0.00000 0.00000 0.00001 0.00001 2.06791 B31 3.57237 0.00001 0.00000 -0.00007 -0.00007 3.57230 B32 2.06854 0.00002 0.00000 0.00007 0.00007 2.06861 B33 2.07218 0.00002 0.00000 0.00006 0.00006 2.07224 B34 2.06812 -0.00001 0.00000 -0.00003 -0.00003 2.06809 A1 3.13813 0.00000 0.00000 -0.00037 -0.00037 3.13777 A2 1.55259 -0.00025 0.00000 -0.00200 -0.00200 1.55058 A3 3.12204 -0.00003 0.00000 -0.00133 -0.00133 3.12071 A4 1.59201 0.00046 0.00000 0.00271 0.00271 1.59472 A5 3.13046 0.00000 0.00000 -0.00238 -0.00238 3.12808 A6 1.59211 0.00046 0.00000 0.00257 0.00257 1.59468 A7 3.13049 0.00000 0.00000 -0.00237 -0.00237 3.12812 A8 1.50429 -0.00024 0.00000 -0.00067 -0.00067 1.50362 A9 3.11481 -0.00014 0.00000 -0.00032 -0.00032 3.11448 A10 1.98464 -0.00007 0.00000 -0.00080 -0.00080 1.98384 A11 1.93528 0.00009 0.00000 0.00058 0.00058 1.93585 A12 1.91458 0.00002 0.00000 -0.00015 -0.00015 1.91443 A13 1.90380 -0.00002 0.00000 -0.00021 -0.00021 1.90358 A14 2.15203 0.00019 0.00000 0.00118 0.00118 2.15321 A15 1.92631 0.00012 0.00000 0.00025 0.00025 1.92656 A16 1.91649 0.00014 0.00000 0.00044 0.00044 1.91692 A17 1.91635 0.00014 0.00000 0.00052 0.00052 1.91687 A18 2.06519 0.00007 0.00000 0.00069 0.00069 2.06588 A19 1.90826 -0.00002 0.00000 0.00014 0.00014 1.90839 A20 1.93204 -0.00011 0.00000 -0.00079 -0.00079 1.93126 A21 1.91804 0.00003 0.00000 0.00021 0.00021 1.91826 A22 2.06539 0.00007 0.00000 0.00053 0.00053 2.06592 A23 1.93202 -0.00011 0.00000 -0.00076 -0.00076 1.93126 A24 1.90828 -0.00002 0.00000 0.00012 0.00012 1.90840 A25 1.91798 0.00004 0.00000 0.00025 0.00025 1.91823 A26 1.99114 -0.00019 0.00000 -0.00151 -0.00151 1.98963 A27 1.93328 -0.00003 0.00000 0.00048 0.00048 1.93376 A28 1.91012 -0.00005 0.00000 -0.00046 -0.00046 1.90967 A29 1.91008 -0.00005 0.00000 -0.00039 -0.00039 1.90969 A30 1.98473 -0.00006 0.00000 -0.00077 -0.00077 1.98396 A31 1.91462 0.00002 0.00000 -0.00017 -0.00017 1.91445 A32 1.93529 0.00009 0.00000 0.00060 0.00060 1.93589 A33 1.90374 -0.00002 0.00000 -0.00016 -0.00016 1.90358 D1 0.01994 0.00000 0.00000 -0.00096 -0.00096 0.01898 D2 -0.00049 0.00000 0.00000 0.00069 0.00069 0.00020 D3 -1.55752 -0.00006 0.00000 -0.00135 -0.00135 -1.55887 D4 2.88601 0.00000 0.00000 0.07468 0.07468 2.96069 D5 1.59745 0.00007 0.00000 -0.00060 -0.00060 1.59685 D6 -2.88646 0.00000 0.00000 -0.07462 -0.07462 -2.96109 D7 -3.12168 0.00001 0.00000 -0.00094 -0.00094 -3.12262 D8 0.01781 -0.00003 0.00000 0.00068 0.00068 0.01849 D9 -1.00483 -0.00008 0.00000 0.00011 0.00011 -1.00472 D10 3.05397 -0.00001 0.00000 -0.00378 -0.00378 3.05019 D11 -1.11815 -0.00003 0.00000 -0.00376 -0.00376 -1.12191 D12 0.95117 0.00000 0.00000 -0.00396 -0.00396 0.94721 D13 -3.14010 0.00000 0.00000 -0.00005 -0.00005 -3.14014 D14 -3.14101 0.00000 0.00000 -0.00008 -0.00008 -3.14108 D15 -1.04528 -0.00001 0.00000 -0.00014 -0.00014 -1.04542 D16 1.04658 0.00001 0.00000 -0.00007 -0.00007 1.04650 D17 -2.06436 0.00003 0.00000 -0.00215 -0.00215 -2.06651 D18 0.95709 -0.00001 0.00000 0.00025 0.00025 0.95734 D19 3.05864 0.00001 0.00000 0.00011 0.00011 3.05875 D20 -1.12029 0.00001 0.00000 -0.00003 -0.00003 -1.12032 D21 2.07085 -0.00005 0.00000 -0.00294 -0.00294 2.06791 D22 -3.05800 -0.00001 0.00000 -0.00075 -0.00075 -3.05875 D23 -0.95646 0.00001 0.00000 -0.00089 -0.00089 -0.95735 D24 1.12100 -0.00002 0.00000 -0.00067 -0.00067 1.12033 D25 0.00321 0.00000 0.00000 -0.00254 -0.00254 0.00066 D26 -3.14103 0.00000 0.00000 -0.00062 -0.00062 -3.14164 D27 -1.03279 0.00008 0.00000 -0.00019 -0.00019 -1.03299 D28 1.03399 -0.00008 0.00000 -0.00112 -0.00112 1.03287 D29 1.00752 0.00008 0.00000 -0.00013 -0.00013 1.00739 D30 1.11866 0.00003 0.00000 0.00365 0.00365 1.12231 D31 -3.05343 0.00001 0.00000 0.00366 0.00366 -3.04977 D32 -0.95064 0.00000 0.00000 0.00383 0.00383 -0.94680 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.074675 0.001800 NO RMS Displacement 0.010686 0.001200 NO Predicted change in Energy=-2.694065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CH-135-10\Freq\RB3LYP\LANL2DZ\C10H18Mo1O4P2\CONDOR_JOB\16-Feb -2009\1\\# freq b3lyp/lanl2dz geom=connectivity pop=(full,nbo)\\Cis Is omer Frequency\\0,1\Mo\C,1,B1\O,2,B2,1,A1\C,1,B3,2,A2,3,D1,0\O,4,B4,1, A3,2,D2,0\C,1,B5,2,A4,3,D3,0\O,6,B6,1,A5,2,D4,0\C,1,B7,2,A6,3,D5,0\O,8 ,B8,1,A7,2,D6,0\P,1,B9,2,A8,3,D7,0\P,1,B10,2,A9,3,D8,0\C,10,B11,1,A10, 2,D9,0\H,12,B12,10,A11,1,D10,0\H,12,B13,10,A12,1,D11,0\H,12,B14,10,A13 ,1,D12,0\C,10,B15,1,A14,2,D13,0\H,16,B16,10,A15,1,D14,0\H,16,B17,10,A1 6,1,D15,0\H,16,B18,10,A17,1,D16,0\C,11,B19,1,A18,2,D17,0\H,20,B20,11,A 19,1,D18,0\H,20,B21,11,A20,1,D19,0\H,20,B22,11,A21,1,D20,0\C,11,B23,1, A22,2,D21,0\H,24,B24,11,A23,1,D22,0\H,24,B25,11,A24,1,D23,0\H,24,B26,1 1,A25,1,D24,0\C,11,B27,1,A26,2,D25,0\H,28,B28,11,A27,1,D26,0\H,28,B29, 11,A28,1,D27,0\H,28,B30,11,A29,1,D28,0\C,10,B31,1,A30,2,D29,0\H,32,B32 ,10,A31,1,D30,0\H,32,B33,10,A32,1,D31,0\H,32,B34,10,A33,1,D32,0\\B1=1. 98101003\B2=1.19237245\B3=1.98299776\B4=1.1912612\B5=2.03246471\B6=1.1 8794565\B7=2.03247305\B8=1.18794799\B9=2.64789532\B10=2.65192814\B11=1 .8904204\B12=1.09655223\B13=1.09462245\B14=1.09440062\B15=1.89571004\B 16=1.09653342\B17=1.09485576\B18=1.09485658\B19=1.89291665\B20=1.09460 298\B21=1.09651323\B22=1.0945609\B23=1.8929225\B24=1.09651283\B25=1.09 460288\B26=1.09454822\B27=1.89000873\B28=1.09657427\B29=1.09428165\B30 =1.09428748\B31=1.89041744\B32=1.0946218\B33=1.09655031\B34=1.09440296 \A1=179.80184483\A2=88.95667207\A3=178.87945291\A4=91.21526048\A5=179. 36201861\A6=91.22125306\A7=179.36412037\A8=86.18967956\A9=178.46530372 \A10=113.71149893\A11=110.88319518\A12=109.697434\A13=109.0795688\A14= 123.30221411\A15=110.36936312\A16=109.80673184\A17=109.79871412\A18=11 8.32667875\A19=109.33517921\A20=110.69798104\A21=109.89583941\A22=118. 33824289\A23=110.69646472\A24=109.33648863\A25=109.89230016\A26=114.08 395276\A27=110.76905598\A28=109.44190654\A29=109.43966729\A30=113.7164 691\A31=109.69964342\A32=110.88408615\A33=109.07633799\D1=1.14220313\D 2=-0.0281047\D3=-89.23936176\D4=165.35635503\D5=91.52696902\D6=-165.38 224433\D7=-178.85907759\D8=1.02029853\D9=-57.57244565\D10=174.97985799 \D11=-64.06528136\D12=54.49790375\D13=-179.91428764\D14=-179.96638212\ D15=-59.89009858\D16=59.9643408\D17=-118.27907898\D18=54.83736254\D19= 175.24691994\D20=-64.1878251\D21=118.65083238\D22=-175.21062685\D23=-5 4.80128979\D24=64.22849927\D25=0.18364616\D26=-179.96753715\D27=-59.17 4601\D28=59.24321872\D29=57.72687004\D30=64.09442704\D31=-174.9485408\ D32=-54.46744798\\Version=EM64L-G03RevE.01\State=1-A\HF=-773.3602346\R MSD=5.729e-09\RMSF=3.878e-05\ZeroPoint=0.2640596\Thermal=0.2892127\Dip ole=-2.496385,0.0498998,-2.4402064\DipoleDeriv=-1.8232589,-0.0124166,- 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FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 1 hours 16 minutes 46.0 seconds. File lengths (MBytes): RWF= 200 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 20:38:13 2009.