Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /home/scan-user-1/run/13074/Gau-3274.inp -scrdir=/home/scan-user-1/run/13074/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 3275. 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 8-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2350479.cx1/rwf %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; ------------------------- trans mo complex freq adv ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0. 0. C -0.05239 1.37372 -1.49168 O -0.08758 2.18087 -2.36513 C -0.05863 1.49244 1.37272 O -0.09759 2.36911 2.17619 C 0.05238 -1.37373 1.49168 O 0.08754 -2.18087 2.36513 C 0.05865 -1.49244 -1.37271 O 0.09763 -2.36912 -2.17618 P 2.57158 0.03518 0.00052 P -2.57158 -0.03518 -0.00053 C 3.42059 0.96509 1.4093 H 4.51133 0.90195 1.31617 H 3.11441 2.01575 1.38996 H 3.11235 0.53245 2.36652 C 3.41374 -1.65344 0.1059 H 3.10366 -2.26752 -0.74563 H 4.50505 -1.54659 0.09863 H 3.10453 -2.15669 1.02755 C 3.41997 0.7813 -1.51407 H 3.11378 1.82607 -1.62656 H 4.51078 0.73016 -1.41431 H 3.11132 0.23192 -2.40928 C -3.42058 -0.96508 -1.40932 H -3.11429 -2.01571 -1.39007 H -4.51133 -0.90206 -1.31611 H -3.11246 -0.53233 -2.36652 C -3.41997 -0.78131 1.51406 H -4.51079 -0.73006 1.41435 H -3.11389 -1.82612 1.62646 H -3.11122 -0.23202 2.40929 C -3.41374 1.65344 -0.10589 H -4.50505 1.54658 -0.09875 H -3.10377 2.26746 0.74572 H -3.10443 2.15676 -1.02746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -0.052394 1.373724 -1.491676 3 8 0 -0.087577 2.180869 -2.365130 4 6 0 -0.058632 1.492435 1.372715 5 8 0 -0.097593 2.369112 2.176185 6 6 0 0.052376 -1.373725 1.491677 7 8 0 0.087535 -2.180871 2.365131 8 6 0 0.058649 -1.492435 -1.372712 9 8 0 0.097631 -2.369115 -2.176178 10 15 0 2.571583 0.035183 0.000524 11 15 0 -2.571583 -0.035183 -0.000525 12 6 0 3.420587 0.965094 1.409304 13 1 0 4.511334 0.901953 1.316173 14 1 0 3.114413 2.015750 1.389955 15 1 0 3.112353 0.532447 2.366519 16 6 0 3.413739 -1.653439 0.105903 17 1 0 3.103662 -2.267517 -0.745629 18 1 0 4.505054 -1.546586 0.098627 19 1 0 3.104534 -2.156690 1.027546 20 6 0 3.419972 0.781297 -1.514065 21 1 0 3.113782 1.826069 -1.626555 22 1 0 4.510783 0.730162 -1.414305 23 1 0 3.111316 0.231915 -2.409278 24 6 0 -3.420583 -0.965082 -1.409316 25 1 0 -3.114294 -2.015705 -1.390066 26 1 0 -4.511329 -0.902063 -1.316108 27 1 0 -3.112460 -0.532329 -2.366519 28 6 0 -3.419975 -0.781310 1.514056 29 1 0 -4.510786 -0.730058 1.414350 30 1 0 -3.113886 -1.826121 1.626460 31 1 0 -3.111222 -0.232020 2.409290 32 6 0 -3.413739 1.653440 -0.105891 33 1 0 -4.505054 1.546579 -0.098753 34 1 0 -3.103769 2.267461 0.745721 35 1 0 -3.104426 2.156757 -1.027461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.028536 0.000000 3 O 3.218338 1.189808 0.000000 4 C 2.028582 2.866857 3.800824 0.000000 5 O 3.218384 3.800795 4.545226 1.189809 0.000000 6 C 2.028537 4.057074 5.246874 2.870775 3.807870 7 O 3.218339 5.246874 6.436677 3.807812 4.557666 8 C 2.028581 2.870775 3.807813 4.057163 5.246964 9 O 3.218383 3.807873 4.557670 5.246964 6.436767 10 P 2.571824 3.302061 4.155890 3.305227 4.159955 11 P 2.571824 3.248825 4.083201 3.245663 4.079133 12 C 3.823344 4.543596 5.294495 3.519147 3.864837 13 H 4.785182 5.379052 6.028068 4.608303 4.912676 14 H 3.961665 4.329511 4.937678 3.215956 3.325659 15 H 3.945967 5.060537 5.945195 3.458955 3.703150 16 C 3.794561 4.871350 5.750403 4.853730 5.726817 17 H 3.915394 4.876055 5.709197 5.350208 6.346917 18 H 4.764154 5.641596 6.407517 5.629048 6.390094 19 H 3.917307 5.364373 6.365080 4.841578 5.661791 20 C 3.820867 3.522612 3.871177 4.576014 5.339697 21 H 3.959274 3.201168 3.304554 4.378486 5.006861 22 H 4.783363 4.608985 4.914624 5.406301 6.067529 23 H 3.941915 3.486371 3.746103 5.093226 5.990925 24 C 3.823342 4.101401 4.681828 5.008173 5.917341 25 H 3.961588 4.568784 5.265263 5.410829 6.406657 26 H 4.785180 5.009205 5.493132 5.726247 6.509820 27 H 3.946035 3.709770 4.063418 5.235208 6.176078 28 C 3.820869 5.001919 5.909946 4.060606 4.626207 29 H 4.783363 5.722600 6.505593 4.976232 5.446239 30 H 3.959340 5.416135 6.414617 4.517940 5.196172 31 H 3.941854 5.210794 6.144880 3.656028 3.987754 32 C 3.794561 3.646544 4.055329 3.670006 4.088628 33 H 4.764155 4.668650 5.005286 4.683889 5.027685 34 H 3.915464 3.887879 4.333856 3.204161 3.330714 35 H 3.917236 3.184892 3.300200 3.934340 4.398805 6 7 8 9 10 6 C 0.000000 7 O 1.189808 0.000000 8 C 2.866855 3.800822 0.000000 9 O 3.800791 4.545220 1.189809 0.000000 10 P 3.248840 4.083229 3.245648 4.079108 0.000000 11 P 3.302048 4.155865 3.305238 4.159977 5.143647 12 C 4.101427 4.681873 5.008162 5.917319 1.889498 13 H 5.009173 5.493097 5.726220 6.509775 2.498971 14 H 4.568912 5.265414 5.410858 6.406662 2.479482 15 H 3.709757 4.063449 5.235179 6.176059 2.477425 16 C 3.646556 4.055358 3.669994 4.088601 1.889914 17 H 3.887769 4.333746 3.204074 3.330618 2.478362 18 H 4.668705 5.005380 4.683833 5.027591 2.499985 19 H 3.184984 3.300303 3.934449 4.398913 2.478531 20 C 5.001930 5.909969 4.060582 4.626169 1.889558 21 H 5.416111 6.414616 4.517825 5.196039 2.479645 22 H 5.722627 6.505642 4.976260 5.446272 2.499047 23 H 5.210820 6.144898 3.656040 3.987730 2.477329 24 C 4.543588 5.294477 3.519161 3.864869 6.236524 25 H 4.329478 4.937661 3.215848 3.325558 6.202345 26 H 5.378989 6.027970 4.608301 4.912685 7.264956 27 H 5.060614 5.945265 3.459102 3.703336 6.183309 28 C 3.522595 3.871140 4.576019 5.339710 6.233475 29 H 4.608984 4.914611 5.406355 6.067611 7.262537 30 H 3.201257 3.304630 4.378511 5.006869 6.199410 31 H 3.486238 3.745933 5.093159 5.990862 6.178011 32 C 4.871335 5.750375 4.853745 5.726845 6.201142 33 H 5.641614 6.407533 5.629029 6.390075 7.236917 34 H 4.876058 5.709165 5.350277 6.346991 6.143940 35 H 5.364304 6.365007 4.841575 5.661823 6.146129 11 12 13 14 15 11 P 0.000000 12 C 6.236527 0.000000 13 H 7.264959 1.096535 0.000000 14 H 6.202444 1.094530 1.788121 0.000000 15 H 6.183222 1.094738 1.787990 1.775914 0.000000 16 C 6.201142 2.924998 3.033067 3.898889 3.159006 17 H 6.143851 3.897942 4.034614 4.786148 4.186328 18 H 7.236917 3.033559 2.734557 4.036291 3.377178 19 H 6.146220 3.160880 3.379007 4.188161 3.004059 20 C 6.233472 2.929141 3.035766 3.170264 3.900704 21 H 6.199323 3.170465 3.386265 3.022468 4.197392 22 H 7.262536 3.035867 2.735877 3.386216 4.036004 23 H 6.178088 3.900611 4.035838 4.197171 4.785244 24 C 1.889499 7.646686 8.592405 7.708920 7.692774 25 H 2.479481 7.708846 8.601550 7.923253 7.705592 26 H 2.498971 8.592406 9.570362 8.601648 8.587205 27 H 2.477424 7.692842 8.587294 7.705696 7.892002 28 C 1.889558 7.060750 8.110376 7.108950 6.717437 29 H 2.499046 8.110502 9.169065 8.104549 7.785422 30 H 2.479643 7.108964 8.104483 7.321722 6.698999 31 H 2.477330 6.715473 7.783583 6.697018 6.270496 32 C 1.889914 7.034035 8.086642 6.707130 7.068190 33 H 2.499986 8.088767 9.149471 7.777702 8.070373 34 H 2.478361 6.686084 7.757565 6.256531 6.654129 35 H 2.478532 7.066377 8.066409 6.673660 7.266762 16 17 18 19 20 16 C 0.000000 17 H 1.094690 0.000000 18 H 1.096558 1.787850 0.000000 19 H 1.094667 1.776635 1.787896 0.000000 20 C 2.924427 3.160034 3.032691 3.897570 0.000000 21 H 3.898508 4.187312 4.035677 4.786095 1.094511 22 H 3.032506 3.378342 2.733602 4.034115 1.096556 23 H 3.157872 3.002490 3.375672 4.185360 1.094758 24 C 7.034037 6.686000 8.088743 7.066497 7.060737 25 H 6.707039 6.256332 7.777580 6.673721 7.108813 26 H 8.086618 7.757448 9.149429 8.066485 8.110390 27 H 7.068312 6.654197 8.070451 7.266997 6.717511 28 C 7.031582 7.062070 8.086728 6.685625 7.641736 29 H 8.084724 8.062823 9.147853 7.757448 8.588174 30 H 6.704610 6.669298 7.775645 6.255935 7.704079 31 H 7.064074 7.260960 8.066902 6.652007 7.686093 32 C 7.589121 7.632803 8.543376 7.634766 7.031585 33 H 8.543376 8.535709 9.528309 8.537481 8.086705 34 H 7.632872 7.830859 8.535799 7.628602 7.062189 35 H 7.634696 7.628498 8.537389 7.834543 6.685540 21 22 23 24 25 21 H 0.000000 22 H 1.788204 0.000000 23 H 1.775947 1.787940 0.000000 24 C 7.108843 8.110514 6.715536 0.000000 25 H 7.321481 8.104454 6.696925 1.094528 0.000000 26 H 8.104406 9.169095 7.783678 1.096534 1.788121 27 H 6.698931 7.785527 6.270669 1.094739 1.775913 28 C 7.704015 8.588176 7.686152 2.929143 3.170346 29 H 8.597379 9.566726 8.581489 3.035930 3.386418 30 H 7.918614 8.597465 7.699080 3.170392 3.022478 31 H 7.698990 8.581412 7.883769 3.900620 4.197219 32 C 6.704532 8.084704 7.064182 2.924999 3.898897 33 H 7.775536 9.147816 8.066967 3.033495 4.036282 34 H 6.669367 8.062903 7.261181 3.897934 4.786147 35 H 6.255748 7.757334 6.652059 3.160957 4.188200 26 27 28 29 30 26 H 0.000000 27 H 1.787988 0.000000 28 C 3.035698 3.900695 0.000000 29 H 2.735870 4.036011 1.096557 0.000000 30 H 3.386065 4.197354 1.094511 1.788204 0.000000 31 H 4.035821 4.785242 1.094757 1.787939 1.775947 32 C 3.033138 3.158923 2.924427 3.032443 3.898499 33 H 2.734564 3.376972 3.032757 2.733604 4.035692 34 H 4.034631 4.186280 3.159957 3.378148 4.187268 35 H 3.379212 3.004051 3.897578 4.034103 4.786095 31 32 33 34 35 31 H 0.000000 32 C 3.157944 0.000000 33 H 3.375865 1.096558 0.000000 34 H 3.002486 1.094690 1.787850 0.000000 35 H 4.185398 1.094666 1.787897 1.776635 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 0.000000 0.000000 0.000000 2 6 0 0.052394 -1.373724 -1.491676 3 8 0 0.087577 -2.180869 -2.365130 4 6 0 0.058632 -1.492435 1.372715 5 8 0 0.097593 -2.369112 2.176185 6 6 0 -0.052376 1.373725 1.491677 7 8 0 -0.087535 2.180871 2.365131 8 6 0 -0.058649 1.492435 -1.372712 9 8 0 -0.097631 2.369115 -2.176178 10 15 0 -2.571583 -0.035183 0.000524 11 15 0 2.571583 0.035183 -0.000525 12 6 0 -3.420587 -0.965094 1.409304 13 1 0 -4.511334 -0.901953 1.316173 14 1 0 -3.114413 -2.015750 1.389955 15 1 0 -3.112353 -0.532447 2.366519 16 6 0 -3.413739 1.653439 0.105903 17 1 0 -3.103662 2.267517 -0.745629 18 1 0 -4.505054 1.546586 0.098627 19 1 0 -3.104534 2.156690 1.027546 20 6 0 -3.419972 -0.781297 -1.514065 21 1 0 -3.113782 -1.826069 -1.626555 22 1 0 -4.510783 -0.730162 -1.414305 23 1 0 -3.111316 -0.231915 -2.409278 24 6 0 3.420583 0.965082 -1.409316 25 1 0 3.114294 2.015705 -1.390066 26 1 0 4.511329 0.902063 -1.316108 27 1 0 3.112460 0.532329 -2.366519 28 6 0 3.419975 0.781310 1.514056 29 1 0 4.510786 0.730058 1.414350 30 1 0 3.113886 1.826121 1.626460 31 1 0 3.111222 0.232020 2.409290 32 6 0 3.413739 -1.653440 -0.105891 33 1 0 4.505054 -1.546579 -0.098753 34 1 0 3.103769 -2.267461 0.745721 35 1 0 3.104426 -2.156757 -1.027461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4390657 0.2445559 0.2444408 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 1240.2960804191 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= 7059 LenP2D= 28071. 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 EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations SCF Done: E(RB+HF-LYP) = -773.357375769 A.U. after 15 cycles Convg = 0.8451D-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= 7059 LenP2D= 28071. 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. 73 vectors were produced by pass 5. 13 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 614 with in-core refinement. Isotropic polarizability for W= 0.000000 215.71 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 -- -19.20757 -19.20757 -19.20756 -19.20756 -10.29571 Alpha occ. eigenvalues -- -10.29570 -10.29568 -10.29568 -10.19411 -10.19411 Alpha occ. eigenvalues -- -10.19405 -10.19405 -10.19336 -10.19336 -2.44008 Alpha occ. eigenvalues -- -1.46976 -1.46973 -1.45828 -1.12094 -1.12023 Alpha occ. eigenvalues -- -1.11985 -1.11985 -0.78240 -0.78170 -0.70841 Alpha occ. eigenvalues -- -0.70840 -0.70796 -0.70793 -0.57077 -0.55933 Alpha occ. eigenvalues -- -0.55317 -0.54200 -0.53225 -0.53222 -0.46081 Alpha occ. eigenvalues -- -0.45842 -0.44663 -0.44659 -0.44407 -0.44406 Alpha occ. eigenvalues -- -0.44336 -0.44260 -0.43865 -0.43174 -0.43149 Alpha occ. eigenvalues -- -0.43091 -0.43007 -0.42593 -0.42557 -0.41879 Alpha occ. eigenvalues -- -0.41817 -0.41592 -0.41509 -0.41416 -0.40561 Alpha occ. eigenvalues -- -0.40507 -0.37328 -0.37311 -0.35132 -0.35104 Alpha occ. eigenvalues -- -0.34810 -0.34763 -0.31370 -0.27099 -0.22230 Alpha occ. eigenvalues -- -0.20293 -0.20280 Alpha virt. eigenvalues -- -0.05598 -0.04049 -0.04028 -0.03148 0.01490 Alpha virt. eigenvalues -- 0.01740 0.02271 0.02654 0.02723 0.03969 Alpha virt. eigenvalues -- 0.03975 0.04920 0.05825 0.05866 0.05914 Alpha virt. eigenvalues -- 0.06763 0.06803 0.08609 0.09339 0.09588 Alpha virt. eigenvalues -- 0.14181 0.14570 0.14833 0.15002 0.15369 Alpha virt. eigenvalues -- 0.18052 0.18067 0.18281 0.18781 0.19073 Alpha virt. eigenvalues -- 0.19378 0.19668 0.20427 0.21915 0.22293 Alpha virt. eigenvalues -- 0.23464 0.23574 0.23633 0.24303 0.24968 Alpha virt. eigenvalues -- 0.25062 0.25853 0.27156 0.28039 0.28114 Alpha virt. eigenvalues -- 0.28249 0.28442 0.29562 0.31659 0.31814 Alpha virt. eigenvalues -- 0.32583 0.33214 0.33921 0.36144 0.36349 Alpha virt. eigenvalues -- 0.36380 0.36559 0.36741 0.37298 0.39484 Alpha virt. eigenvalues -- 0.39889 0.41369 0.42347 0.42926 0.46839 Alpha virt. eigenvalues -- 0.47450 0.47668 0.47798 0.49727 0.50803 Alpha virt. eigenvalues -- 0.52695 0.55825 0.55860 0.58438 0.58627 Alpha virt. eigenvalues -- 0.58758 0.60411 0.60443 0.60903 0.68073 Alpha virt. eigenvalues -- 0.68810 0.69060 0.69687 0.69738 0.71359 Alpha virt. eigenvalues -- 0.71435 0.71712 0.72496 0.80264 0.83159 Alpha virt. eigenvalues -- 0.84069 0.84427 0.84696 0.86469 0.87837 Alpha virt. eigenvalues -- 0.88625 0.91693 0.93108 0.96221 0.96253 Alpha virt. eigenvalues -- 0.96901 1.05645 1.07386 1.09321 1.10520 Alpha virt. eigenvalues -- 1.10587 1.10821 1.11181 1.13339 1.13854 Alpha virt. eigenvalues -- 1.14038 1.15250 1.15324 1.15997 1.16524 Alpha virt. eigenvalues -- 1.17492 1.17846 1.18261 1.18390 1.22987 Alpha virt. eigenvalues -- 1.25671 1.25925 1.26149 1.31399 1.33814 Alpha virt. eigenvalues -- 1.36651 1.75891 1.81769 1.82955 1.85020 Alpha virt. eigenvalues -- 13.25925 17.19326 18.94770 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20757 -19.20757 -19.20756 -19.20756 -10.29571 1 1 Mo 1S 0.00039 0.00027 0.00038 0.00020 0.00001 2 2S 0.00008 0.00005 0.00008 0.00004 0.00002 3 3S -0.00145 -0.00098 -0.00139 -0.00072 0.00026 4 4PX 0.00001 -0.00002 -0.00001 0.00002 0.00002 5 4PY -0.00003 0.00005 0.00002 -0.00005 -0.00129 6 4PZ 0.00003 -0.00005 0.00003 -0.00005 0.00124 7 5PX 0.00010 -0.00014 -0.00007 0.00013 0.00040 8 5PY 0.00026 -0.00038 -0.00019 0.00038 -0.01234 9 5PZ -0.00022 0.00032 -0.00019 0.00036 0.01194 10 6PX -0.00005 0.00007 0.00004 -0.00007 -0.00001 11 6PY 0.00030 -0.00045 -0.00023 0.00045 0.00069 12 6PZ -0.00029 0.00043 -0.00025 0.00049 -0.00062 13 7D 0 0.00001 0.00001 0.00002 0.00001 0.00000 14 7D+1 0.00001 0.00000 -0.00001 0.00000 0.00000 15 7D-1 -0.00004 -0.00003 0.00005 0.00003 0.00000 16 7D+2 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 -0.00028 -0.00019 -0.00054 -0.00028 0.00000 19 8D+1 -0.00010 -0.00006 0.00011 0.00006 0.00002 20 8D-1 0.00178 0.00120 -0.00214 -0.00110 -0.00048 21 8D+2 0.00080 0.00055 0.00061 0.00032 -0.00008 22 8D-2 0.00005 0.00004 0.00003 0.00002 -0.00001 23 2 C 1S 0.00000 0.00000 0.00001 0.00007 -0.01407 24 2S -0.00005 -0.00003 -0.00018 -0.00021 -0.00027 25 3S -0.00020 -0.00011 0.00277 0.00418 0.00061 26 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003 27 4PY -0.00002 0.00002 0.00008 0.00010 0.00011 28 4PZ 0.00002 -0.00002 0.00008 0.00011 -0.00005 29 5PX 0.00001 0.00001 0.00003 -0.00001 0.00007 30 5PY -0.00035 -0.00002 0.00010 -0.00111 0.00179 31 5PZ -0.00016 -0.00036 0.00013 -0.00118 -0.00129 32 3 O 1S 0.02768 0.02979 0.30266 0.95100 0.00000 33 2S 0.00020 0.00021 0.00207 0.00651 -0.00001 34 3S -0.00021 -0.00021 -0.00168 -0.00531 0.00005 35 4PX 0.00000 0.00000 -0.00001 -0.00005 0.00000 36 4PY 0.00004 0.00003 0.00037 0.00116 0.00005 37 4PZ 0.00003 0.00004 0.00040 0.00125 -0.00003 38 5PX 0.00000 0.00000 0.00001 0.00008 -0.00001 39 5PY -0.00001 -0.00004 -0.00047 -0.00128 -0.00042 40 5PZ -0.00002 -0.00001 -0.00051 -0.00139 0.00033 41 4 C 1S 0.00007 -0.00002 -0.00001 0.00000 0.73561 42 2S -0.00028 -0.00006 -0.00002 -0.00002 0.01214 43 3S 0.00495 0.00038 -0.00065 -0.00029 -0.01467 44 4PX 0.00000 -0.00001 0.00000 0.00000 0.00007 45 4PY 0.00013 0.00002 0.00000 -0.00003 -0.00156 46 4PZ -0.00012 -0.00002 0.00002 -0.00002 0.00143 47 5PX 0.00001 0.00003 0.00001 0.00001 0.00014 48 5PY -0.00103 0.00065 -0.00016 -0.00029 -0.00258 49 5PZ 0.00092 -0.00061 0.00033 -0.00005 0.00224 50 5 O 1S 0.97982 -0.18995 -0.03767 -0.01058 -0.00015 51 2S 0.00671 -0.00130 -0.00025 -0.00007 0.00019 52 3S -0.00547 0.00107 0.00015 0.00003 -0.00075 53 4PX -0.00006 0.00001 0.00000 0.00000 0.00002 54 4PY 0.00129 -0.00025 -0.00005 -0.00001 -0.00027 55 4PZ -0.00119 0.00023 0.00004 0.00002 0.00025 56 5PX 0.00008 -0.00003 -0.00001 0.00000 -0.00003 57 5PY -0.00146 0.00022 0.00008 0.00005 -0.00016 58 5PZ 0.00135 -0.00020 -0.00009 -0.00001 0.00018 59 6 C 1S 0.00000 0.00000 0.00006 -0.00003 0.00325 60 2S -0.00005 -0.00003 -0.00028 -0.00003 0.00007 61 3S -0.00018 -0.00012 0.00501 -0.00017 -0.00002 62 4PX 0.00000 0.00000 0.00000 0.00001 -0.00003 63 4PY -0.00001 0.00002 -0.00013 0.00000 0.00008 64 4PZ 0.00001 -0.00002 -0.00013 0.00000 -0.00007 65 5PX -0.00001 -0.00001 -0.00001 -0.00003 0.00008 66 5PY 0.00015 0.00032 0.00084 -0.00072 0.00155 67 5PZ 0.00039 0.00002 0.00089 -0.00079 -0.00154 68 7 O 1S 0.03693 0.01889 0.95048 -0.30416 0.00000 69 2S 0.00026 0.00013 0.00651 -0.00208 0.00000 70 3S -0.00027 -0.00014 -0.00530 0.00171 0.00002 71 4PX 0.00000 0.00000 0.00005 -0.00002 0.00000 72 4PY -0.00004 -0.00003 -0.00116 0.00037 0.00004 73 4PZ -0.00005 -0.00002 -0.00125 0.00040 -0.00004 74 5PX 0.00000 0.00000 -0.00007 0.00004 -0.00001 75 5PY 0.00004 0.00000 0.00131 -0.00036 -0.00038 76 5PZ 0.00002 0.00002 0.00143 -0.00039 0.00037 77 8 C 1S 0.00000 0.00007 -0.00001 0.00000 -0.67399 78 2S -0.00016 -0.00023 -0.00003 -0.00001 -0.01116 79 3S 0.00220 0.00445 -0.00063 -0.00036 0.01335 80 4PX 0.00001 0.00000 0.00001 0.00000 0.00006 81 4PY -0.00007 -0.00012 0.00002 -0.00001 -0.00140 82 4PZ 0.00006 0.00011 0.00000 -0.00003 0.00129 83 5PX -0.00003 0.00001 -0.00002 -0.00001 0.00014 84 5PY -0.00022 0.00120 0.00032 -0.00004 -0.00231 85 5PZ 0.00023 -0.00109 -0.00014 -0.00029 0.00200 86 9 O 1S 0.18837 0.97996 -0.03482 -0.02509 0.00014 87 2S 0.00129 0.00671 -0.00023 -0.00017 -0.00018 88 3S -0.00105 -0.00548 0.00014 0.00010 0.00070 89 4PX 0.00001 0.00006 0.00000 0.00000 0.00002 90 4PY -0.00025 -0.00129 0.00004 0.00004 -0.00024 91 4PZ 0.00023 0.00119 -0.00005 -0.00003 0.00022 92 5PX 0.00000 -0.00008 0.00001 0.00000 -0.00003 93 5PY 0.00034 0.00144 -0.00009 -0.00004 -0.00018 94 5PZ -0.00032 -0.00132 0.00007 0.00007 0.00020 95 10 P 1S -0.00001 0.00000 0.00000 -0.00001 0.00002 96 2S -0.00010 -0.00011 -0.00013 -0.00003 -0.00014 97 3PX -0.00005 -0.00001 -0.00003 -0.00004 0.00003 98 3PY 0.00002 -0.00001 0.00000 0.00002 -0.00019 99 3PZ -0.00001 0.00001 0.00000 0.00001 0.00016 100 4PX 0.00007 -0.00010 -0.00004 0.00010 -0.00001 101 4PY -0.00022 0.00023 0.00008 -0.00028 0.00189 102 4PZ 0.00013 -0.00028 0.00020 -0.00025 -0.00172 103 11 P 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00003 104 2S -0.00014 -0.00005 -0.00010 -0.00009 0.00013 105 3PX 0.00003 0.00005 0.00005 0.00000 0.00003 106 3PY 0.00000 -0.00002 -0.00002 0.00001 -0.00018 107 3PZ 0.00000 0.00001 -0.00001 0.00001 0.00016 108 4PX 0.00006 -0.00010 -0.00006 0.00009 -0.00004 109 4PY -0.00013 0.00029 0.00018 -0.00023 0.00188 110 4PZ 0.00021 -0.00022 0.00009 -0.00031 -0.00173 111 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 112 2S 0.00001 -0.00006 0.00003 0.00002 -0.00013 113 3S -0.00007 0.00027 -0.00015 -0.00001 0.00146 114 4PX 0.00002 0.00001 0.00000 0.00000 0.00008 115 4PY 0.00000 0.00000 0.00000 0.00002 0.00005 116 4PZ 0.00000 -0.00001 -0.00001 0.00001 -0.00010 117 5PX -0.00013 0.00010 -0.00001 -0.00001 -0.00044 118 5PY -0.00001 0.00008 -0.00002 0.00008 0.00005 119 5PZ -0.00007 -0.00007 -0.00001 0.00000 -0.00035 120 13 H 1S 0.00002 -0.00001 0.00001 0.00001 -0.00001 121 2S -0.00009 0.00002 0.00002 -0.00002 -0.00055 122 14 H 1S 0.00001 -0.00002 0.00000 -0.00001 -0.00002 123 2S 0.00004 0.00000 0.00005 0.00010 -0.00017 124 15 H 1S -0.00003 -0.00001 -0.00002 0.00001 0.00000 125 2S 0.00019 -0.00005 0.00014 -0.00004 -0.00008 126 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00003 -0.00001 -0.00002 -0.00002 0.00001 128 3S 0.00021 0.00000 0.00009 0.00019 -0.00071 129 4PX 0.00001 0.00001 0.00002 0.00000 -0.00005 130 4PY -0.00001 -0.00001 -0.00001 0.00000 0.00006 131 4PZ -0.00001 0.00001 0.00000 0.00001 0.00004 132 5PX 0.00001 0.00000 0.00000 0.00002 0.00043 133 5PY -0.00008 0.00010 0.00004 -0.00012 0.00027 134 5PZ -0.00004 -0.00003 0.00007 0.00000 0.00048 135 17 H 1S 0.00000 0.00002 -0.00002 0.00000 0.00001 136 2S -0.00003 -0.00006 0.00009 0.00000 0.00018 137 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 138 2S -0.00005 0.00001 -0.00002 -0.00004 0.00043 139 19 H 1S -0.00001 -0.00002 0.00002 -0.00001 0.00002 140 2S 0.00004 0.00006 -0.00009 0.00000 -0.00034 141 20 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 142 2S 0.00002 0.00001 -0.00005 0.00003 -0.00004 143 3S -0.00004 -0.00012 0.00022 -0.00017 -0.00028 144 4PX 0.00000 0.00000 0.00002 0.00002 -0.00004 145 4PY 0.00002 -0.00001 0.00000 0.00000 -0.00009 146 4PZ 0.00000 0.00001 0.00000 -0.00001 0.00001 147 5PX -0.00001 0.00000 0.00003 -0.00015 0.00035 148 5PY 0.00006 -0.00006 0.00005 -0.00006 -0.00036 149 5PZ 0.00003 0.00000 0.00010 0.00002 0.00010 150 21 H 1S -0.00001 0.00001 -0.00001 0.00002 0.00001 151 2S 0.00011 0.00000 0.00001 0.00001 -0.00023 152 22 H 1S 0.00001 0.00000 0.00000 0.00002 -0.00003 153 2S -0.00002 0.00003 -0.00003 -0.00008 0.00033 154 23 H 1S 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 155 2S 0.00003 0.00015 0.00004 0.00019 0.00023 156 24 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 157 2S -0.00005 0.00003 0.00003 0.00001 0.00012 158 3S 0.00023 -0.00017 -0.00010 -0.00012 -0.00142 159 4PX -0.00002 -0.00002 0.00000 0.00000 0.00009 160 4PY 0.00000 0.00000 -0.00001 0.00001 0.00005 161 4PZ 0.00000 -0.00001 0.00000 0.00002 -0.00010 162 5PX -0.00005 0.00015 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0.001499 -0.000087 27 H -0.013531 -0.016611 0.457124 0.003138 0.000001 -0.000012 28 C 0.000671 0.000798 0.003138 5.773267 0.326969 0.341746 29 H -0.000088 0.001499 0.000001 0.326969 0.501243 -0.017098 30 H 0.000392 -0.000087 -0.000012 0.341746 -0.017098 0.455889 31 H -0.000012 0.000001 -0.000025 0.341051 -0.016577 -0.013535 32 C 0.003136 0.000700 0.000707 -0.081389 0.000677 0.003126 33 H 0.000002 0.001634 -0.000116 0.000607 0.001653 0.000003 34 H -0.000024 0.000006 -0.000011 0.000673 -0.000095 -0.000011 35 H -0.000011 -0.000093 0.000351 0.003044 0.000006 -0.000024 31 32 33 34 35 1 Mo 0.002424 -0.049572 0.004719 0.001926 0.001848 2 C 0.000008 -0.001306 0.000036 -0.000210 0.001634 3 O 0.000000 0.000229 -0.000002 -0.000012 0.000255 4 C 0.000288 -0.001170 0.000027 0.001557 -0.000184 5 O -0.000017 0.000218 -0.000002 0.000228 -0.000008 6 C -0.000223 0.000423 -0.000009 0.000019 -0.000014 7 O -0.000169 -0.000005 0.000000 0.000000 0.000000 8 C -0.000023 0.000428 -0.000010 -0.000015 0.000019 9 O 0.000000 -0.000005 0.000000 0.000000 0.000000 10 P 0.000000 0.000096 0.000000 0.000000 0.000000 11 P -0.026436 0.252718 -0.029310 -0.026461 -0.026450 12 C 0.000000 -0.000003 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000003 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.003130 -0.081401 0.000623 0.003045 0.000673 25 H -0.000012 0.003136 0.000002 -0.000024 -0.000011 26 H 0.000001 0.000700 0.001634 0.000006 -0.000093 27 H -0.000025 0.000707 -0.000116 -0.000011 0.000351 28 C 0.341051 -0.081389 0.000607 0.000673 0.003044 29 H -0.016577 0.000677 0.001653 -0.000095 0.000006 30 H -0.013535 0.003126 0.000003 -0.000011 -0.000024 31 H 0.456914 0.000711 -0.000117 0.000347 -0.000011 32 C 0.000711 5.782434 0.325965 0.341473 0.341503 33 H -0.000117 0.325965 0.501512 -0.016631 -0.016681 34 H 0.000347 0.341473 -0.016631 0.453708 -0.013484 35 H -0.000011 0.341503 -0.016681 -0.013484 0.453616 Mulliken atomic charges: 1 1 Mo 0.004706 2 C 0.002383 3 O -0.179506 4 C 0.002063 5 O -0.179294 6 C 0.002386 7 O -0.179506 8 C 0.002060 9 O -0.179294 10 P 0.672243 11 P 0.672242 12 C -0.838571 13 H 0.226526 14 H 0.252524 15 H 0.252140 16 C -0.839690 17 H 0.253977 18 H 0.226099 19 H 0.254007 20 C -0.838706 21 H 0.252681 22 H 0.226502 23 H 0.252269 24 C -0.838570 25 H 0.252528 26 H 0.226526 27 H 0.252137 28 C -0.838707 29 H 0.226502 30 H 0.252678 31 H 0.252272 32 C -0.839690 33 H 0.226100 34 H 0.253974 35 H 0.254011 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.004706 2 C 0.002383 3 O -0.179506 4 C 0.002063 5 O -0.179294 6 C 0.002386 7 O -0.179506 8 C 0.002060 9 O -0.179294 10 P 0.672243 11 P 0.672242 12 C -0.107380 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.105607 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 C -0.107254 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C -0.107379 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 C -0.107255 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 C -0.105607 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Mo -2.296202 2 C 1.246301 3 O -0.914107 4 C 1.246019 5 O -0.913716 6 C 1.246300 7 O -0.914106 8 C 1.246019 9 O -0.913717 10 P 1.008640 11 P 1.008640 12 C -0.238397 13 H -0.015691 14 H 0.040349 15 H 0.036458 16 C -0.242456 17 H 0.042124 18 H -0.013521 19 H 0.042743 20 C -0.238686 21 H 0.040893 22 H -0.015412 23 H 0.036562 24 C -0.238399 25 H 0.040354 26 H -0.015691 27 H 0.036455 28 C -0.238685 29 H -0.015412 30 H 0.040890 31 H 0.036564 32 C -0.242456 33 H -0.013520 34 H 0.042121 35 H 0.042746 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.296202 2 C 1.246301 3 O -0.914107 4 C 1.246019 5 O -0.913716 6 C 1.246300 7 O -0.914106 8 C 1.246019 9 O -0.913717 10 P 1.008640 11 P 1.008640 12 C -0.177281 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.171109 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 C -0.176644 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C -0.177281 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 C -0.176644 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 C -0.171110 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 5088.0780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.1713 YY= -145.9228 ZZ= -145.8136 XY= 1.0998 XZ= -0.0159 YZ= -0.0096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.7980 YY= -14.9536 ZZ= -14.8444 XY= 1.0998 XZ= -0.0159 YZ= -0.0096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0004 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= -0.0003 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3834.0872 YYYY= -1652.2571 ZZZZ= -1649.9983 XXXY= 1.2080 XXXZ= -0.0339 YYYX= 15.0228 YYYZ= 12.6513 ZZZX= -1.3157 ZZZY= -12.7140 XXYY= -941.5183 XXZZ= -941.0417 YYZZ= -651.4041 XXYZ= -0.0023 YYXZ= 1.1321 ZZXY= -3.0160 N-N= 1.240296080419D+03 E-N=-4.259545077117D+03 KE= 7.159292715510D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20757 29.12430 2 (A)--O -19.20757 29.12433 3 (A)--O -19.20756 29.12429 4 (A)--O -19.20756 29.12433 5 (A)--O -10.29571 15.96778 6 (A)--O -10.29570 15.96820 7 (A)--O -10.29568 15.96778 8 (A)--O -10.29568 15.96853 9 (A)--O -10.19411 15.96364 10 (A)--O -10.19411 15.96369 11 (A)--O -10.19405 15.96381 12 (A)--O -10.19405 15.96385 13 (A)--O -10.19336 15.96376 14 (A)--O -10.19336 15.96377 15 (A)--O -2.44008 1.18100 16 (A)--O -1.46976 1.79398 17 (A)--O -1.46973 1.79411 18 (A)--O -1.45828 1.81242 19 (A)--O -1.12094 2.81304 20 (A)--O -1.12023 2.82176 21 (A)--O -1.11985 2.81920 22 (A)--O -1.11985 2.81924 23 (A)--O -0.78240 0.91827 24 (A)--O -0.78170 0.92664 25 (A)--O -0.70841 1.30235 26 (A)--O -0.70840 1.30292 27 (A)--O -0.70796 1.30254 28 (A)--O -0.70793 1.30331 29 (A)--O -0.57077 1.28027 30 (A)--O -0.55933 0.84023 31 (A)--O -0.55317 1.62819 32 (A)--O -0.54200 2.38376 33 (A)--O -0.53225 2.51632 34 (A)--O -0.53222 2.51698 35 (A)--O -0.46081 1.26045 36 (A)--O -0.45842 0.93622 37 (A)--O -0.44663 1.17355 38 (A)--O -0.44659 1.13376 39 (A)--O -0.44407 1.58291 40 (A)--O -0.44406 0.97997 41 (A)--O -0.44336 1.58105 42 (A)--O -0.44260 0.93376 43 (A)--O -0.43865 1.86081 44 (A)--O -0.43174 1.48589 45 (A)--O -0.43149 1.49857 46 (A)--O -0.43091 1.76421 47 (A)--O -0.43007 1.80012 48 (A)--O -0.42593 1.74200 49 (A)--O -0.42557 1.80430 50 (A)--O -0.41879 2.03858 51 (A)--O -0.41817 1.10021 52 (A)--O -0.41592 1.30643 53 (A)--O -0.41509 1.20612 54 (A)--O -0.41416 1.23853 55 (A)--O -0.40561 1.04168 56 (A)--O -0.40507 1.06589 57 (A)--O -0.37328 1.85393 58 (A)--O -0.37311 1.85684 59 (A)--O -0.35132 1.05899 60 (A)--O -0.35104 1.05812 61 (A)--O -0.34810 1.12307 62 (A)--O -0.34763 1.12564 63 (A)--O -0.31370 0.97766 64 (A)--O -0.27099 0.93270 65 (A)--O -0.22230 1.79500 66 (A)--O -0.20293 1.70895 67 (A)--O -0.20280 1.71012 68 (A)--V -0.05598 1.76427 69 (A)--V -0.04049 1.95191 70 (A)--V -0.04028 1.95041 71 (A)--V -0.03148 1.99197 72 (A)--V 0.01490 2.24018 73 (A)--V 0.01740 0.50817 74 (A)--V 0.02271 1.50711 75 (A)--V 0.02654 0.56463 76 (A)--V 0.02723 0.55087 77 (A)--V 0.03969 2.27857 78 (A)--V 0.03975 2.28013 79 (A)--V 0.04920 2.20698 80 (A)--V 0.05825 1.12321 81 (A)--V 0.05866 0.92043 82 (A)--V 0.05914 0.96960 83 (A)--V 0.06763 1.19378 84 (A)--V 0.06803 1.20235 85 (A)--V 0.08609 2.32949 86 (A)--V 0.09339 1.02969 87 (A)--V 0.09588 1.09389 88 (A)--V 0.14181 0.73104 89 (A)--V 0.14570 0.71491 90 (A)--V 0.14833 0.80550 91 (A)--V 0.15002 0.76587 92 (A)--V 0.15369 0.89807 93 (A)--V 0.18052 1.06039 94 (A)--V 0.18067 1.20900 95 (A)--V 0.18281 1.18810 96 (A)--V 0.18781 1.23245 97 (A)--V 0.19073 0.87206 98 (A)--V 0.19378 0.84416 99 (A)--V 0.19668 1.32487 100 (A)--V 0.20427 1.15035 101 (A)--V 0.21915 1.11046 102 (A)--V 0.22293 1.25766 103 (A)--V 0.23464 1.19103 104 (A)--V 0.23574 1.26685 105 (A)--V 0.23633 1.34840 106 (A)--V 0.24303 1.21785 107 (A)--V 0.24968 1.36767 108 (A)--V 0.25062 1.36632 109 (A)--V 0.25853 1.30991 110 (A)--V 0.27156 1.29373 111 (A)--V 0.28039 1.44159 112 (A)--V 0.28114 1.42900 113 (A)--V 0.28249 1.53477 114 (A)--V 0.28442 1.51622 115 (A)--V 0.29562 1.48272 116 (A)--V 0.31659 1.23116 117 (A)--V 0.31814 1.25730 118 (A)--V 0.32583 1.54856 119 (A)--V 0.33214 1.43191 120 (A)--V 0.33921 1.37367 121 (A)--V 0.36144 1.25918 122 (A)--V 0.36349 2.10554 123 (A)--V 0.36380 1.26507 124 (A)--V 0.36559 1.39404 125 (A)--V 0.36741 1.36846 126 (A)--V 0.37298 1.29663 127 (A)--V 0.39484 1.49314 128 (A)--V 0.39889 1.53393 129 (A)--V 0.41369 1.67832 130 (A)--V 0.42347 1.05653 131 (A)--V 0.42926 1.20006 132 (A)--V 0.46839 1.71410 133 (A)--V 0.47450 1.61020 134 (A)--V 0.47668 1.60559 135 (A)--V 0.47798 1.78351 136 (A)--V 0.49727 1.65978 137 (A)--V 0.50803 1.69240 138 (A)--V 0.52695 1.60639 139 (A)--V 0.55825 1.91604 140 (A)--V 0.55860 1.91869 141 (A)--V 0.58438 2.75708 142 (A)--V 0.58627 1.48350 143 (A)--V 0.58758 1.94593 144 (A)--V 0.60411 2.41166 145 (A)--V 0.60443 2.41151 146 (A)--V 0.60903 2.09530 147 (A)--V 0.68073 2.00422 148 (A)--V 0.68810 3.14457 149 (A)--V 0.69060 1.78954 150 (A)--V 0.69687 2.17718 151 (A)--V 0.69738 2.86690 152 (A)--V 0.71359 3.43095 153 (A)--V 0.71435 1.79514 154 (A)--V 0.71712 3.38690 155 (A)--V 0.72496 1.84739 156 (A)--V 0.80264 2.61996 157 (A)--V 0.83159 2.08521 158 (A)--V 0.84069 2.01622 159 (A)--V 0.84427 2.17243 160 (A)--V 0.84696 2.52144 161 (A)--V 0.86469 2.46994 162 (A)--V 0.87837 2.41306 163 (A)--V 0.88625 2.09530 164 (A)--V 0.91693 2.43586 165 (A)--V 0.93108 2.41562 166 (A)--V 0.96221 2.61589 167 (A)--V 0.96253 2.31427 168 (A)--V 0.96901 2.64111 169 (A)--V 1.05645 2.86683 170 (A)--V 1.07386 2.53256 171 (A)--V 1.09321 2.56743 172 (A)--V 1.10520 2.81344 173 (A)--V 1.10587 2.71864 174 (A)--V 1.10821 2.78703 175 (A)--V 1.11181 2.69230 176 (A)--V 1.13339 2.63381 177 (A)--V 1.13854 2.69304 178 (A)--V 1.14038 2.70410 179 (A)--V 1.15250 2.62955 180 (A)--V 1.15324 2.62410 181 (A)--V 1.15997 2.70411 182 (A)--V 1.16524 2.61902 183 (A)--V 1.17492 2.67668 184 (A)--V 1.17846 2.64031 185 (A)--V 1.18261 2.66733 186 (A)--V 1.18390 2.68947 187 (A)--V 1.22987 2.56403 188 (A)--V 1.25671 2.93567 189 (A)--V 1.25925 2.56606 190 (A)--V 1.26149 2.50140 191 (A)--V 1.31399 2.62982 192 (A)--V 1.33814 2.67831 193 (A)--V 1.36651 2.73001 194 (A)--V 1.75891 4.20359 195 (A)--V 1.81769 4.23824 196 (A)--V 1.82955 4.23671 197 (A)--V 1.85020 4.25523 198 (A)--V 13.25925 3.36499 199 (A)--V 17.19326 3.74047 200 (A)--V 18.94770 4.17388 Total kinetic energy from orbitals= 7.159292715510D+02 Exact polarizability: 223.335 -2.444 211.942 0.037 -0.005 211.846 Approx polarizability: 281.787 -11.772 490.864 0.168 0.052 489.750 ******************************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: trans mo complex freq adv Storage needed: 123910 in NPA, 161847 in NBO ( 393209525 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mo 1 S Cor( 4S) 1.97841 -2.29710 2 Mo 1 S Val( 5S) 0.40511 0.54255 3 Mo 1 S Ryd( 6S) 0.00269 10.93659 4 Mo 1 px Cor( 4p) 1.99387 -1.42421 5 Mo 1 px Val( 5p) 0.32553 0.37975 6 Mo 1 px Ryd( 6p) 0.00172 0.38603 7 Mo 1 py Cor( 4p) 1.99038 -1.41718 8 Mo 1 py Val( 6p) 0.37583 0.18377 9 Mo 1 py Ryd( 5p) 0.00140 0.16409 10 Mo 1 pz Cor( 4p) 1.99041 -1.41722 11 Mo 1 pz Val( 6p) 0.37573 0.18378 12 Mo 1 pz Ryd( 5p) 0.00141 0.16904 13 Mo 1 dxy Val( 4d) 1.54838 -0.15070 14 Mo 1 dxy Ryd( 5d) 0.00282 0.55458 15 Mo 1 dxz Val( 4d) 1.54833 -0.15073 16 Mo 1 dxz Ryd( 5d) 0.00289 0.55639 17 Mo 1 dyz Val( 4d) 1.10029 -0.19010 18 Mo 1 dyz Ryd( 5d) 0.00466 0.74953 19 Mo 1 dx2y2 Val( 4d) 1.17304 -0.14602 20 Mo 1 dx2y2 Ryd( 5d) 0.00482 0.74201 21 Mo 1 dz2 Val( 4d) 1.33859 -0.14507 22 Mo 1 dz2 Ryd( 5d) 0.00269 0.64924 23 C 2 S Cor( 1S) 1.99904 -10.15291 24 C 2 S Val( 2S) 1.16121 -0.30824 25 C 2 S Ryd( 3S) 0.02732 1.25836 26 C 2 px Val( 2p) 0.65806 -0.10598 27 C 2 px Ryd( 3p) 0.00342 0.47771 28 C 2 py Val( 2p) 0.69326 -0.05183 29 C 2 py Ryd( 3p) 0.01105 0.61552 30 C 2 pz Val( 2p) 0.70690 -0.04279 31 C 2 pz Ryd( 3p) 0.01239 0.64514 32 O 3 S Cor( 1S) 1.99983 -18.95957 33 O 3 S Val( 2S) 1.72419 -0.96773 34 O 3 S Ryd( 3S) 0.00148 2.12963 35 O 3 px Val( 2p) 1.56843 -0.31178 36 O 3 px Ryd( 3p) 0.00125 0.83322 37 O 3 py Val( 2p) 1.59014 -0.34772 38 O 3 py Ryd( 3p) 0.00092 0.78722 39 O 3 pz Val( 2p) 1.59871 -0.35397 40 O 3 pz Ryd( 3p) 0.00095 0.77904 41 C 4 S Cor( 1S) 1.99904 -10.15294 42 C 4 S Val( 2S) 1.16120 -0.30823 43 C 4 S Ryd( 3S) 0.02734 1.25934 44 C 4 px Val( 2p) 0.65817 -0.10597 45 C 4 px Ryd( 3p) 0.00342 0.47734 46 C 4 py Val( 2p) 0.70790 -0.04212 47 C 4 py Ryd( 3p) 0.01237 0.65119 48 C 4 pz Val( 2p) 0.69221 -0.05250 49 C 4 pz Ryd( 3p) 0.01105 0.60915 50 O 5 S Cor( 1S) 1.99983 -18.95958 51 O 5 S Val( 2S) 1.72421 -0.96774 52 O 5 S Ryd( 3S) 0.00148 2.12765 53 O 5 px Val( 2p) 1.56840 -0.31178 54 O 5 px Ryd( 3p) 0.00125 0.83406 55 O 5 py Val( 2p) 1.59924 -0.35435 56 O 5 py Ryd( 3p) 0.00096 0.77841 57 O 5 pz Val( 2p) 1.58952 -0.34731 58 O 5 pz Ryd( 3p) 0.00092 0.78818 59 C 6 S Cor( 1S) 1.99904 -10.15291 60 C 6 S Val( 2S) 1.16121 -0.30824 61 C 6 S Ryd( 3S) 0.02732 1.25836 62 C 6 px Val( 2p) 0.65806 -0.10598 63 C 6 px Ryd( 3p) 0.00342 0.47771 64 C 6 py Val( 2p) 0.69326 -0.05183 65 C 6 py Ryd( 3p) 0.01105 0.61552 66 C 6 pz Val( 2p) 0.70690 -0.04279 67 C 6 pz Ryd( 3p) 0.01239 0.64514 68 O 7 S Cor( 1S) 1.99983 -18.95957 69 O 7 S Val( 2S) 1.72419 -0.96773 70 O 7 S Ryd( 3S) 0.00148 2.12963 71 O 7 px Val( 2p) 1.56843 -0.31178 72 O 7 px Ryd( 3p) 0.00125 0.83322 73 O 7 py Val( 2p) 1.59014 -0.34772 74 O 7 py Ryd( 3p) 0.00092 0.78722 75 O 7 pz Val( 2p) 1.59871 -0.35397 76 O 7 pz Ryd( 3p) 0.00095 0.77904 77 C 8 S Cor( 1S) 1.99904 -10.15294 78 C 8 S Val( 2S) 1.16119 -0.30823 79 C 8 S Ryd( 3S) 0.02734 1.25935 80 C 8 px Val( 2p) 0.65817 -0.10597 81 C 8 px Ryd( 3p) 0.00342 0.47734 82 C 8 py Val( 2p) 0.70790 -0.04211 83 C 8 py Ryd( 3p) 0.01237 0.65119 84 C 8 pz Val( 2p) 0.69221 -0.05250 85 C 8 pz Ryd( 3p) 0.01105 0.60915 86 O 9 S Cor( 1S) 1.99983 -18.95958 87 O 9 S Val( 2S) 1.72421 -0.96774 88 O 9 S Ryd( 3S) 0.00148 2.12765 89 O 9 px Val( 2p) 1.56840 -0.31178 90 O 9 px Ryd( 3p) 0.00125 0.83406 91 O 9 py Val( 2p) 1.59924 -0.35435 92 O 9 py Ryd( 3p) 0.00096 0.77841 93 O 9 pz Val( 2p) 1.58952 -0.34731 94 O 9 pz Ryd( 3p) 0.00092 0.78818 95 P 10 S Val( 3S) 1.18133 -0.22845 96 P 10 S Ryd( 4S) 0.00158 16.22497 97 P 10 px Val( 3p) 1.09473 -0.09860 98 P 10 px Ryd( 4p) 0.00580 0.70101 99 P 10 py Val( 3p) 0.77346 -0.09408 100 P 10 py Ryd( 4p) 0.00265 0.68273 101 P 10 pz Val( 3p) 0.77326 -0.09327 102 P 10 pz Ryd( 4p) 0.00259 0.69332 103 P 11 S Val( 3S) 1.18133 -0.22845 104 P 11 S Ryd( 4S) 0.00158 16.22497 105 P 11 px Val( 3p) 1.09473 -0.09860 106 P 11 px Ryd( 4p) 0.00580 0.70101 107 P 11 py Val( 3p) 0.77346 -0.09408 108 P 11 py Ryd( 4p) 0.00265 0.68273 109 P 11 pz Val( 3p) 0.77326 -0.09327 110 P 11 pz Ryd( 4p) 0.00259 0.69332 111 C 12 S Cor( 1S) 1.99937 -10.07087 112 C 12 S Val( 2S) 1.18621 -0.32279 113 C 12 S Ryd( 3S) 0.00154 1.08255 114 C 12 px Val( 2p) 1.24232 -0.10307 115 C 12 px Ryd( 3p) 0.00179 0.37659 116 C 12 py Val( 2p) 1.25290 -0.10804 117 C 12 py Ryd( 3p) 0.00244 0.33062 118 C 12 pz Val( 2p) 1.22887 -0.11460 119 C 12 pz Ryd( 3p) 0.00325 0.32188 120 H 13 S Val( 1S) 0.76530 0.08168 121 H 13 S Ryd( 2S) 0.00136 0.86344 122 H 14 S Val( 1S) 0.75015 0.09115 123 H 14 S Ryd( 2S) 0.00069 0.87579 124 H 15 S Val( 1S) 0.75062 0.09122 125 H 15 S Ryd( 2S) 0.00065 0.86833 126 C 16 S Cor( 1S) 1.99937 -10.07006 127 C 16 S Val( 2S) 1.18586 -0.32188 128 C 16 S Ryd( 3S) 0.00158 1.06366 129 C 16 px Val( 2p) 1.24240 -0.10370 130 C 16 px Ryd( 3p) 0.00171 0.36192 131 C 16 py Val( 2p) 1.21144 -0.11835 132 C 16 py Ryd( 3p) 0.00384 0.31294 133 C 16 pz Val( 2p) 1.27023 -0.10217 134 C 16 pz Ryd( 3p) 0.00177 0.34033 135 H 17 S Val( 1S) 0.75073 0.09173 136 H 17 S Ryd( 2S) 0.00071 0.89074 137 H 18 S Val( 1S) 0.76565 0.08143 138 H 18 S Ryd( 2S) 0.00137 0.84950 139 H 19 S Val( 1S) 0.75069 0.09172 140 H 19 S Ryd( 2S) 0.00072 0.89168 141 C 20 S Cor( 1S) 1.99937 -10.07081 142 C 20 S Val( 2S) 1.18619 -0.32272 143 C 20 S Ryd( 3S) 0.00155 1.08056 144 C 20 px Val( 2p) 1.24232 -0.10314 145 C 20 px Ryd( 3p) 0.00178 0.37495 146 C 20 py Val( 2p) 1.25936 -0.10618 147 C 20 py Ryd( 3p) 0.00221 0.33300 148 C 20 pz Val( 2p) 1.22242 -0.11629 149 C 20 pz Ryd( 3p) 0.00347 0.31947 150 H 21 S Val( 1S) 0.75015 0.09120 151 H 21 S Ryd( 2S) 0.00070 0.87770 152 H 22 S Val( 1S) 0.76534 0.08163 153 H 22 S Ryd( 2S) 0.00136 0.86209 154 H 23 S Val( 1S) 0.75067 0.09127 155 H 23 S Ryd( 2S) 0.00065 0.86941 156 C 24 S Cor( 1S) 1.99937 -10.07087 157 C 24 S Val( 2S) 1.18621 -0.32279 158 C 24 S Ryd( 3S) 0.00154 1.08255 159 C 24 px Val( 2p) 1.24232 -0.10307 160 C 24 px Ryd( 3p) 0.00179 0.37658 161 C 24 py Val( 2p) 1.25290 -0.10804 162 C 24 py Ryd( 3p) 0.00244 0.33061 163 C 24 pz Val( 2p) 1.22887 -0.11460 164 C 24 pz Ryd( 3p) 0.00325 0.32188 165 H 25 S Val( 1S) 0.75015 0.09115 166 H 25 S Ryd( 2S) 0.00069 0.87580 167 H 26 S Val( 1S) 0.76530 0.08168 168 H 26 S Ryd( 2S) 0.00136 0.86344 169 H 27 S Val( 1S) 0.75062 0.09122 170 H 27 S Ryd( 2S) 0.00065 0.86832 171 C 28 S Cor( 1S) 1.99937 -10.07081 172 C 28 S Val( 2S) 1.18619 -0.32272 173 C 28 S Ryd( 3S) 0.00155 1.08056 174 C 28 px Val( 2p) 1.24232 -0.10314 175 C 28 px Ryd( 3p) 0.00178 0.37496 176 C 28 py Val( 2p) 1.25936 -0.10618 177 C 28 py Ryd( 3p) 0.00221 0.33300 178 C 28 pz Val( 2p) 1.22242 -0.11629 179 C 28 pz Ryd( 3p) 0.00347 0.31947 180 H 29 S Val( 1S) 0.76534 0.08163 181 H 29 S Ryd( 2S) 0.00136 0.86210 182 H 30 S Val( 1S) 0.75015 0.09120 183 H 30 S Ryd( 2S) 0.00070 0.87769 184 H 31 S Val( 1S) 0.75066 0.09127 185 H 31 S Ryd( 2S) 0.00065 0.86941 186 C 32 S Cor( 1S) 1.99937 -10.07006 187 C 32 S Val( 2S) 1.18586 -0.32188 188 C 32 S Ryd( 3S) 0.00158 1.06366 189 C 32 px Val( 2p) 1.24240 -0.10370 190 C 32 px Ryd( 3p) 0.00171 0.36192 191 C 32 py Val( 2p) 1.21144 -0.11835 192 C 32 py Ryd( 3p) 0.00384 0.31294 193 C 32 pz Val( 2p) 1.27023 -0.10217 194 C 32 pz Ryd( 3p) 0.00177 0.34033 195 H 33 S Val( 1S) 0.76565 0.08143 196 H 33 S Ryd( 2S) 0.00137 0.84950 197 H 34 S Val( 1S) 0.75073 0.09173 198 H 34 S Ryd( 2S) 0.00071 0.89073 199 H 35 S Val( 1S) 0.75068 0.09172 200 H 35 S Ryd( 2S) 0.00072 0.89169 [ 48 electrons found in the effective core potential] WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mo 1 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 -2.16901 35.95307 8.19084 0.02511 44.16901 C 2 0.72734 1.99904 3.21944 0.05418 5.27266 O 3 -0.48589 1.99983 6.48146 0.00460 8.48589 C 4 0.72730 1.99904 3.21948 0.05419 5.27270 O 5 -0.48581 1.99983 6.48137 0.00460 8.48581 C 6 0.72735 1.99904 3.21944 0.05418 5.27265 O 7 -0.48589 1.99983 6.48146 0.00460 8.48589 C 8 0.72729 1.99904 3.21948 0.05419 5.27271 O 9 -0.48581 1.99983 6.48137 0.00460 8.48581 P 10 1.16461 10.00000 3.82278 0.01261 13.83539 P 11 1.16461 10.00000 3.82278 0.01261 13.83539 C 12 -0.91869 1.99937 4.91030 0.00902 6.91869 H 13 0.23333 0.00000 0.76530 0.00136 0.76667 H 14 0.24916 0.00000 0.75015 0.00069 0.75084 H 15 0.24873 0.00000 0.75062 0.00065 0.75127 C 16 -0.91820 1.99937 4.90993 0.00889 6.91820 H 17 0.24856 0.00000 0.75073 0.00071 0.75144 H 18 0.23298 0.00000 0.76565 0.00137 0.76702 H 19 0.24860 0.00000 0.75069 0.00072 0.75140 C 20 -0.91867 1.99937 4.91029 0.00900 6.91867 H 21 0.24915 0.00000 0.75015 0.00070 0.75085 H 22 0.23330 0.00000 0.76534 0.00136 0.76670 H 23 0.24868 0.00000 0.75067 0.00065 0.75132 C 24 -0.91869 1.99937 4.91030 0.00902 6.91869 H 25 0.24916 0.00000 0.75015 0.00069 0.75084 H 26 0.23333 0.00000 0.76530 0.00136 0.76667 H 27 0.24873 0.00000 0.75062 0.00065 0.75127 C 28 -0.91867 1.99937 4.91029 0.00901 6.91867 H 29 0.23330 0.00000 0.76534 0.00136 0.76670 H 30 0.24915 0.00000 0.75015 0.00070 0.75085 H 31 0.24869 0.00000 0.75066 0.00065 0.75131 C 32 -0.91820 1.99937 4.90993 0.00889 6.91820 H 33 0.23298 0.00000 0.76565 0.00137 0.76702 H 34 0.24856 0.00000 0.75073 0.00071 0.75144 H 35 0.24860 0.00000 0.75068 0.00072 0.75140 ======================================================================= * Total * 0.00000 83.94477 97.69952 0.35571 182.00000 Natural Population -------------------------------------------------------- Effective Core 48.00000 Core 35.94477 ( 99.8466% of 36) Valence 97.69952 ( 99.6934% of 98) Natural Minimal Basis 181.64429 ( 99.8046% of 182) Natural Rydberg Basis 0.35571 ( 0.1954% of 182) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mo 1 [core]5S( 0.41)4d( 6.71)5p( 0.33)5d( 0.02)6p( 0.75) C 2 [core]2S( 1.16)2p( 2.06)3S( 0.03)3p( 0.03) O 3 [core]2S( 1.72)2p( 4.76) C 4 [core]2S( 1.16)2p( 2.06)3S( 0.03)3p( 0.03) O 5 [core]2S( 1.72)2p( 4.76) C 6 [core]2S( 1.16)2p( 2.06)3S( 0.03)3p( 0.03) O 7 [core]2S( 1.72)2p( 4.76) C 8 [core]2S( 1.16)2p( 2.06)3S( 0.03)3p( 0.03) O 9 [core]2S( 1.72)2p( 4.76) P 10 [core]3S( 1.18)3p( 2.64)4p( 0.01) P 11 [core]3S( 1.18)3p( 2.64)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( 0.75) H 18 1S( 0.77) H 19 1S( 0.75) C 20 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 21 1S( 0.75) H 22 1S( 0.77) H 23 1S( 0.75) C 24 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 25 1S( 0.75) H 26 1S( 0.77) H 27 1S( 0.75) 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( 0.77) H 34 1S( 0.75) 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) 1.90 179.41302 2.58698 18 42 0 7 5 8 0.17 2(2) 1.90 179.41302 2.58698 18 42 0 7 5 8 0.17 3(1) 1.80 179.41302 2.58698 18 42 0 7 3 8 0.17 4(2) 1.80 179.41302 2.58698 18 42 0 7 3 8 0.17 5(1) 1.70 178.99706 3.00294 18 42 0 7 3 8 0.17 6(2) 1.70 178.99706 3.00294 18 42 0 7 3 8 0.17 7(1) 1.60 178.99706 3.00294 18 42 0 7 3 8 0.17 8(2) 1.60 178.99706 3.00294 18 42 0 7 3 8 0.17 9(1) 1.50 176.05638 5.94362 18 35 0 14 0 8 1.07 10(2) 1.50 176.05638 5.94362 18 35 0 14 0 8 1.07 11(1) 1.90 179.41302 2.58698 18 42 0 7 5 8 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mo 1 -------------------------------------------------------- Effective Core 48.00000 Core 35.94478 ( 99.847% of 36) Valence Lewis 95.46824 ( 97.417% of 98) ================== ============================ Total Lewis 179.41302 ( 98.579% of 182) ----------------------------------------------------- Valence non-Lewis 2.37449 ( 1.305% of 182) Rydberg non-Lewis 0.21249 ( 0.117% of 182) ================== ============================ Total non-Lewis 2.58698 ( 1.421% of 182) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91449) BD ( 1)Mo 1 - C 2 ( 29.67%) 0.5447*Mo 1 s( 16.83%)p 2.97( 50.00%)d 1.97( 33.17%) -0.0031 0.4102 0.0027 -0.0001 0.0145 0.0012 0.0002 -0.4786 -0.0085 0.0002 -0.5202 -0.0090 -0.0145 0.0016 -0.0186 0.0023 0.4971 -0.0277 -0.2260 0.0113 0.1789 -0.0090 ( 70.33%) 0.8386* C 2 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0433 -0.0149 0.0000 0.3737 0.0242 0.4049 0.0259 2. (1.91449) BD ( 1)Mo 1 - C 4 ( 29.67%) 0.5447*Mo 1 s( 16.83%)p 2.97( 50.00%)d 1.97( 33.17%) -0.0031 0.4102 0.0027 -0.0001 0.0162 0.0013 0.0002 -0.5200 -0.0091 -0.0002 0.4788 0.0083 -0.0182 0.0020 0.0192 -0.0023 -0.4972 0.0277 -0.2672 0.0136 0.1073 -0.0050 ( 70.33%) 0.8386* C 4 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0433 -0.0166 0.0000 0.4059 0.0263 -0.3725 -0.0238 3. (1.91449) BD ( 1)Mo 1 - C 6 ( 29.67%) 0.5447*Mo 1 s( 16.83%)p 2.97( 50.00%)d 1.97( 33.17%) -0.0031 0.4102 0.0027 0.0001 -0.0145 -0.0012 -0.0002 0.4786 0.0085 -0.0002 0.5202 0.0090 -0.0145 0.0016 -0.0186 0.0023 0.4971 -0.0277 -0.2260 0.0113 0.1789 -0.0090 ( 70.33%) 0.8386* C 6 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0433 0.0149 0.0000 -0.3737 -0.0242 -0.4049 -0.0259 4. (1.91449) BD ( 1)Mo 1 - C 8 ( 29.67%) 0.5447*Mo 1 s( 16.83%)p 2.97( 50.00%)d 1.97( 33.17%) -0.0031 0.4102 0.0027 0.0001 -0.0162 -0.0013 -0.0002 0.5200 0.0091 0.0002 -0.4788 -0.0083 -0.0183 0.0020 0.0192 -0.0023 -0.4972 0.0277 -0.2672 0.0136 0.1073 -0.0050 ( 70.33%) 0.8386* C 8 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0433 0.0166 0.0000 -0.4060 -0.0263 0.3725 0.0238 5. (1.86045) BD ( 1)Mo 1 - P 10 ( 28.96%) 0.5381*Mo 1 s( 16.34%)p 3.06( 50.00%)d 2.06( 33.66%) -0.0016 0.4042 0.0078 0.0034 -0.7059 0.0356 0.0001 -0.0217 0.0006 0.0000 0.0003 0.0000 0.0329 0.0019 -0.0005 0.0000 0.0000 0.0000 0.4999 -0.0399 -0.2889 0.0229 ( 71.04%) 0.8429* P 10 s( 37.77%)p 1.65( 62.23%) 0.6144 -0.0168 0.7877 -0.0434 0.0000 -0.0006 0.0000 0.0000 6. (1.86045) BD ( 1)Mo 1 - P 11 ( 28.96%) 0.5381*Mo 1 s( 16.34%)p 3.06( 50.00%)d 2.06( 33.66%) -0.0016 0.4042 0.0078 -0.0034 0.7059 -0.0356 -0.0001 0.0217 -0.0006 0.0000 -0.0003 0.0000 0.0329 0.0019 -0.0005 0.0000 0.0000 0.0000 0.4999 -0.0399 -0.2889 0.0229 ( 71.04%) 0.8429* P 11 s( 37.77%)p 1.65( 62.23%) 0.6144 -0.0168 -0.7877 0.0434 0.0000 0.0006 0.0000 0.0000 7. (1.99788) BD ( 1) C 2 - O 3 ( 29.88%) 0.5467* C 2 s( 32.83%)p 2.05( 67.17%) -0.0002 0.5473 0.1696 0.0347 -0.0025 -0.5541 0.0410 -0.5998 0.0450 ( 70.12%) 0.8374* O 3 s( 43.52%)p 1.30( 56.48%) 0.0000 0.6593 0.0228 -0.0116 0.0007 0.5098 -0.0172 0.5515 -0.0186 8. (1.99489) BD ( 2) C 2 - O 3 ( 24.22%) 0.4922* C 2 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0067 -0.0024 0.9721 0.0189 -0.1449 -0.0034 0.1831 0.0021 ( 75.78%) 0.8705* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0069 -0.0001 0.9728 0.0022 -0.1551 0.0001 0.1721 0.0004 9. (1.99463) BD ( 3) C 2 - O 3 ( 24.73%) 0.4973* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0014 0.0005 -0.2305 -0.0038 -0.7206 -0.0094 0.6538 0.0084 ( 75.27%) 0.8676* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0018 0.0000 -0.2306 -0.0003 -0.7180 -0.0004 0.6568 0.0002 10. (1.99789) BD ( 1) C 4 - O 5 ( 29.88%) 0.5467* C 4 s( 32.83%)p 2.05( 67.17%) -0.0002 0.5473 0.1696 0.0386 -0.0029 -0.6017 0.0446 0.5518 -0.0414 ( 70.12%) 0.8374* O 5 s( 43.51%)p 1.30( 56.49%) 0.0000 0.6592 0.0228 -0.0126 0.0008 0.5539 -0.0187 -0.5073 0.0171 11. (1.99489) BD ( 2) C 4 - O 5 ( 24.22%) 0.4921* C 4 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0075 -0.0027 0.9773 0.0188 -0.1101 -0.0030 -0.1800 -0.0021 ( 75.78%) 0.8705* O 5 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0079 -0.0001 0.9780 0.0022 -0.1227 0.0002 -0.1685 -0.0004 12. (1.99464) BD ( 3) C 4 - O 5 ( 24.74%) 0.4974* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0015 -0.0005 0.2069 0.0034 0.6676 0.0088 0.7151 0.0094 ( 75.26%) 0.8675* O 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0019 0.0000 0.2071 0.0002 0.6645 0.0004 0.7180 0.0003 13. (1.99788) BD ( 1) C 6 - O 7 ( 29.88%) 0.5467* C 6 s( 32.83%)p 2.05( 67.17%) 0.0002 -0.5473 -0.1696 0.0346 -0.0025 -0.5541 0.0410 -0.5998 0.0450 ( 70.12%) 0.8374* O 7 s( 43.52%)p 1.30( 56.48%) 0.0000 -0.6593 -0.0228 -0.0115 0.0007 0.5098 -0.0172 0.5515 -0.0186 14. (1.99489) BD ( 2) C 6 - O 7 ( 24.22%) 0.4922* C 6 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0067 0.0024 0.9721 0.0189 -0.1449 -0.0034 0.1831 0.0021 ( 75.78%) 0.8705* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0069 0.0001 0.9728 0.0022 -0.1551 0.0001 0.1721 0.0004 15. (1.99463) BD ( 3) C 6 - O 7 ( 24.73%) 0.4973* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0014 -0.0005 -0.2305 -0.0038 -0.7206 -0.0094 0.6538 0.0084 ( 75.27%) 0.8676* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0018 0.0000 -0.2306 -0.0003 -0.7180 -0.0004 0.6568 0.0002 16. (1.99789) BD ( 1) C 8 - O 9 ( 29.88%) 0.5467* C 8 s( 32.83%)p 2.05( 67.17%) 0.0002 -0.5473 -0.1696 0.0386 -0.0029 -0.6017 0.0446 0.5518 -0.0414 ( 70.12%) 0.8374* O 9 s( 43.51%)p 1.30( 56.49%) 0.0000 -0.6592 -0.0228 -0.0126 0.0008 0.5539 -0.0187 -0.5073 0.0171 17. (1.99489) BD ( 2) C 8 - O 9 ( 24.22%) 0.4921* C 8 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0075 0.0027 0.9773 0.0188 -0.1101 -0.0030 -0.1800 -0.0021 ( 75.78%) 0.8705* O 9 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0079 0.0001 0.9780 0.0022 -0.1227 0.0002 -0.1685 -0.0004 18. (1.99464) BD ( 3) C 8 - O 9 ( 24.74%) 0.4974* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0015 0.0005 0.2069 0.0034 0.6676 0.0088 0.7151 0.0094 ( 75.26%) 0.8675* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0019 0.0000 0.2071 0.0002 0.6645 0.0004 0.7180 0.0003 19. (1.98109) BD ( 1) P 10 - C 12 ( 40.69%) 0.6379* P 10 s( 20.79%)p 3.81( 79.21%) 0.4558 0.0139 -0.3556 -0.0060 -0.4504 -0.0113 0.6799 0.0158 ( 59.31%) 0.7701* C 12 s( 24.47%)p 3.09( 75.53%) 0.0003 0.4944 -0.0180 0.3873 0.0117 0.4278 0.0122 -0.6493 -0.0183 20. (1.98110) BD ( 1) P 10 - C 16 ( 40.67%) 0.6377* P 10 s( 20.61%)p 3.85( 79.39%) 0.4538 0.0134 -0.3540 -0.0070 0.8158 0.0183 0.0511 0.0012 ( 59.33%) 0.7703* C 16 s( 24.44%)p 3.09( 75.56%) 0.0003 0.4940 -0.0182 0.3834 0.0127 -0.7782 -0.0223 -0.0485 -0.0014 21. (1.98109) BD ( 1) P 10 - C 20 ( 40.69%) 0.6379* P 10 s( 20.78%)p 3.81( 79.22%) 0.4556 0.0138 -0.3554 -0.0061 -0.3619 -0.0092 -0.7311 -0.0170 ( 59.31%) 0.7701* C 20 s( 24.47%)p 3.09( 75.53%) 0.0003 0.4944 -0.0180 0.3870 0.0118 0.3430 0.0099 0.6980 0.0197 22. (1.98109) BD ( 1) P 11 - C 24 ( 40.69%) 0.6379* P 11 s( 20.79%)p 3.81( 79.21%) 0.4558 0.0139 0.3556 0.0060 0.4504 0.0113 -0.6799 -0.0158 ( 59.31%) 0.7701* C 24 s( 24.47%)p 3.09( 75.53%) 0.0003 0.4944 -0.0180 -0.3873 -0.0117 -0.4278 -0.0122 0.6493 0.0183 23. (1.98109) BD ( 1) P 11 - C 28 ( 40.69%) 0.6379* P 11 s( 20.78%)p 3.81( 79.22%) 0.4556 0.0138 0.3554 0.0061 0.3619 0.0092 0.7311 0.0170 ( 59.31%) 0.7701* C 28 s( 24.47%)p 3.09( 75.53%) 0.0003 0.4944 -0.0180 -0.3870 -0.0118 -0.3430 -0.0099 -0.6980 -0.0197 24. (1.98110) BD ( 1) P 11 - C 32 ( 40.67%) 0.6377* P 11 s( 20.61%)p 3.85( 79.39%) 0.4538 0.0134 0.3540 0.0070 -0.8158 -0.0183 -0.0511 -0.0012 ( 59.33%) 0.7703* C 32 s( 24.44%)p 3.09( 75.56%) 0.0003 0.4940 -0.0182 -0.3834 -0.0127 0.7782 0.0223 0.0485 0.0014 25. (1.99304) BD ( 1) C 12 - H 13 ( 61.85%) 0.7865* C 12 s( 25.52%)p 2.92( 74.48%) 0.0000 -0.5052 -0.0065 0.8563 -0.0091 -0.0586 -0.0106 0.0870 0.0155 ( 38.15%) 0.6176* H 13 s(100.00%) -1.0000 -0.0026 26. (1.98981) BD ( 1) C 12 - H 14 ( 62.44%) 0.7902* C 12 s( 24.96%)p 3.01( 75.04%) 0.0001 -0.4996 -0.0070 -0.2408 -0.0081 0.8315 -0.0112 0.0233 0.0142 ( 37.56%) 0.6129* H 14 s(100.00%) -1.0000 -0.0006 27. (1.99006) BD ( 1) C 12 - H 15 ( 62.42%) 0.7901* C 12 s( 24.90%)p 3.02( 75.10%) -0.0001 0.4990 0.0073 0.2421 0.0071 0.3492 0.0082 0.7550 -0.0169 ( 37.58%) 0.6130* H 15 s(100.00%) 1.0000 0.0006 28. (1.99002) BD ( 1) C 16 - H 17 ( 62.42%) 0.7900* C 16 s( 24.95%)p 3.01( 75.05%) -0.0001 0.4994 0.0075 0.2440 0.0061 0.4800 -0.0187 -0.6784 0.0004 ( 37.58%) 0.6131* H 17 s(100.00%) 1.0000 0.0006 29. (1.99323) BD ( 1) C 16 - H 18 ( 61.83%) 0.7864* C 16 s( 25.53%)p 2.92( 74.47%) 0.0000 -0.5052 -0.0061 0.8568 -0.0097 0.1005 0.0178 0.0067 0.0011 ( 38.17%) 0.6178* H 18 s(100.00%) -1.0000 -0.0025 30. (1.98999) BD ( 1) C 16 - H 19 ( 62.42%) 0.7900* C 16 s( 24.95%)p 3.01( 75.05%) -0.0001 0.4995 0.0075 0.2433 0.0062 0.3917 -0.0184 0.7331 -0.0026 ( 37.58%) 0.6130* H 19 s(100.00%) 1.0000 0.0006 31. (1.98981) BD ( 1) C 20 - H 21 ( 62.44%) 0.7902* C 20 s( 24.97%)p 3.00( 75.03%) 0.0001 -0.4997 -0.0070 -0.2408 -0.0080 0.8279 -0.0093 0.0811 -0.0155 ( 37.56%) 0.6129* H 21 s(100.00%) -1.0000 -0.0006 32. (1.99305) BD ( 1) C 20 - H 22 ( 61.85%) 0.7864* C 20 s( 25.53%)p 2.92( 74.47%) 0.0000 -0.5052 -0.0065 0.8564 -0.0092 -0.0472 -0.0085 -0.0932 -0.0166 ( 38.15%) 0.6177* H 22 s(100.00%) -1.0000 -0.0026 33. (1.99009) BD ( 1) C 20 - H 23 ( 62.42%) 0.7900* C 20 s( 24.90%)p 3.02( 75.10%) -0.0001 0.4989 0.0073 0.2424 0.0069 0.4412 0.0060 -0.7051 0.0178 ( 37.58%) 0.6131* H 23 s(100.00%) 1.0000 0.0005 34. (1.98981) BD ( 1) C 24 - H 25 ( 62.44%) 0.7902* C 24 s( 24.96%)p 3.01( 75.04%) -0.0001 0.4996 0.0070 -0.2409 -0.0081 0.8315 -0.0112 0.0232 0.0142 ( 37.56%) 0.6129* H 25 s(100.00%) 1.0000 0.0006 35. (1.99304) BD ( 1) C 24 - H 26 ( 61.85%) 0.7865* C 24 s( 25.52%)p 2.92( 74.48%) 0.0000 0.5052 0.0065 0.8563 -0.0091 -0.0585 -0.0106 0.0871 0.0155 ( 38.15%) 0.6176* H 26 s(100.00%) 1.0000 0.0026 36. (1.99006) BD ( 1) C 24 - H 27 ( 62.42%) 0.7900* C 24 s( 24.90%)p 3.02( 75.10%) -0.0001 0.4990 0.0073 -0.2420 -0.0071 -0.3493 -0.0082 -0.7550 0.0169 ( 37.58%) 0.6130* H 27 s(100.00%) 1.0000 0.0006 37. (1.99305) BD ( 1) C 28 - H 29 ( 61.85%) 0.7864* C 28 s( 25.53%)p 2.92( 74.47%) 0.0000 0.5052 0.0065 0.8564 -0.0092 -0.0473 -0.0085 -0.0932 -0.0166 ( 38.15%) 0.6177* H 29 s(100.00%) 1.0000 0.0026 38. (1.98981) BD ( 1) C 28 - H 30 ( 62.44%) 0.7902* C 28 s( 24.97%)p 3.00( 75.03%) -0.0001 0.4997 0.0070 -0.2407 -0.0080 0.8279 -0.0093 0.0810 -0.0155 ( 37.56%) 0.6129* H 30 s(100.00%) 1.0000 0.0006 39. (1.99009) BD ( 1) C 28 - H 31 ( 62.42%) 0.7900* C 28 s( 24.90%)p 3.02( 75.10%) -0.0001 0.4989 0.0073 -0.2425 -0.0069 -0.4411 -0.0060 0.7051 -0.0178 ( 37.58%) 0.6131* H 31 s(100.00%) 1.0000 0.0005 40. (1.99323) BD ( 1) C 32 - H 33 ( 61.83%) 0.7864* C 32 s( 25.53%)p 2.92( 74.47%) 0.0000 0.5052 0.0061 0.8568 -0.0097 0.1005 0.0178 0.0066 0.0011 ( 38.17%) 0.6178* H 33 s(100.00%) 1.0000 0.0025 41. (1.99002) BD ( 1) C 32 - H 34 ( 62.42%) 0.7900* C 32 s( 24.95%)p 3.01( 75.05%) -0.0001 0.4994 0.0075 -0.2439 -0.0061 -0.4800 0.0187 0.6784 -0.0004 ( 37.58%) 0.6131* H 34 s(100.00%) 1.0000 0.0006 42. (1.98999) BD ( 1) C 32 - H 35 ( 62.42%) 0.7900* C 32 s( 24.95%)p 3.01( 75.05%) -0.0001 0.4995 0.0075 -0.2434 -0.0062 -0.3918 0.0184 -0.7330 0.0026 ( 37.58%) 0.6130* H 35 s(100.00%) 1.0000 0.0006 43. (1.97825) CR ( 1)Mo 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0063 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0009 0.0000 44. (1.99402) CR ( 2)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0048 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99037) CR ( 3)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99040) CR ( 4)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99905) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0003 0.0000 48. (1.99983) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 49. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0003 0.0000 50. (1.99983) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 51. (1.99905) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0003 0.0000 0.0003 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 0.0002 0.0000 0.0002 0.0000 53. (1.99905) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0003 0.0000 -0.0003 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 0.0002 0.0000 -0.0002 0.0000 55. (1.99937) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0002 0.0000 56. (1.99937) 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 -0.0001 0.0000 -0.0001 0.0000 -0.0003 0.0000 58. (1.99937) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0001 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 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 60. (1.99937) CR ( 1) C 32 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 61. (1.55075) LP ( 1)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9927 -0.0300 -0.1005 -0.0031 -0.0016 0.0000 0.0580 -0.0018 -0.0124 0.0008 62. (1.55031) LP ( 2)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1002 0.0030 -0.9937 -0.0299 -0.0382 -0.0074 -0.0074 -0.0001 0.0004 -0.0007 63. (1.42573) LP ( 3)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 0.0013 -0.0016 0.0001 0.0828 0.0026 -0.4979 -0.0153 -0.8625 -0.0267 64. (1.97203) LP ( 1) O 3 s( 56.50%)p 0.77( 43.50%) -0.0004 0.7515 -0.0145 0.0197 0.0003 -0.4474 -0.0049 -0.4842 -0.0052 65. (1.97204) LP ( 1) O 5 s( 56.50%)p 0.77( 43.50%) -0.0004 0.7516 -0.0145 0.0218 0.0004 -0.4859 -0.0053 0.4453 0.0048 66. (1.97203) LP ( 1) O 7 s( 56.50%)p 0.77( 43.50%) -0.0004 0.7515 -0.0145 -0.0197 -0.0003 0.4474 0.0049 0.4842 0.0052 67. (1.97204) LP ( 1) O 9 s( 56.50%)p 0.77( 43.50%) -0.0004 0.7516 -0.0145 -0.0218 -0.0004 0.4859 0.0053 -0.4453 -0.0048 68. (0.00270) RY*( 1)Mo 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 0.0000 -0.0108 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0017 0.0000 -0.0008 0.0001 0.0016 -0.0049 -0.0019 0.0031 -0.0062 69. (0.00158) RY*( 2)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0006 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 -0.0913 -0.0217 0.8771 -0.0310 -0.4683 -0.0007 -0.0088 -0.0026 -0.0401 70. (0.00143) RY*( 3)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0059 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0296 -0.9800 0.0031 -0.1033 0.0005 -0.0099 0.0025 0.1581 -0.0080 0.0538 71. (0.00125) RY*( 4)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0030 0.0000 0.0000 0.0008 0.0000 -0.0173 0.9998 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. (0.00125) RY*( 5)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.2636 0.0000 -0.0180 0.9644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. (0.00108) RY*( 6)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0483 0.0224 -0.4679 -0.0458 -0.8779 -0.0021 -0.0407 -0.0032 -0.0603 74. (0.00088) RY*( 7)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0488 0.9633 0.0000 -0.0008 0.2639 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (0.00042) RY*( 8)Mo 1 s( 0.02%)p 0.00( 0.00%)d99.99( 99.98%) 0.0000 0.0132 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.1128 0.0000 -0.0016 0.0001 0.0007 0.0602 0.8614 -0.0346 -0.4901 76. (0.00029) RY*( 9)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0011 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.1239 -0.0005 0.0135 0.0025 -0.0819 -0.0160 0.4766 -0.0258 0.8658 77. (0.02074) RY*( 1) C 2 s( 28.94%)p 2.46( 71.06%) 0.0000 -0.0846 0.5312 -0.0025 -0.0265 0.0783 0.5646 0.0853 0.6146 78. (0.00405) RY*( 2) C 2 s( 0.01%)p99.99( 99.99%) 0.0000 -0.0002 0.0102 0.0081 -0.3762 -0.0079 0.6694 0.0099 -0.6403 79. (0.00356) RY*( 3) C 2 s( 2.37%)p41.19( 97.63%) 0.0000 -0.0022 0.1539 0.0165 -0.9055 0.0197 -0.3623 0.0150 0.1559 80. (0.00332) RY*( 4) C 2 s( 66.36%)p 0.51( 33.64%) 0.0000 -0.0141 0.8145 -0.0066 0.1937 0.0805 -0.3154 0.0880 -0.4303 81. (0.00121) RY*( 1) O 3 s( 0.01%)p99.99( 99.99%) 0.0000 -0.0002 0.0120 -0.0022 0.9992 -0.0001 0.0389 -0.0004 -0.0028 82. (0.00071) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0017 -0.0002 0.0304 0.0004 -0.7328 -0.0003 0.6798 83. (0.00031) RY*( 3) O 3 s( 97.51%)p 0.03( 2.49%) 0.0000 -0.0075 0.9874 0.0007 -0.0081 -0.0194 -0.1044 -0.0210 -0.1146 84. (0.00015) RY*( 4) O 3 s( 2.45%)p39.75( 97.55%) 0.0000 0.0212 0.1552 -0.0004 -0.0260 0.0068 0.6710 0.0074 0.7242 85. (0.02074) RY*( 1) C 4 s( 28.96%)p 2.45( 71.04%) 0.0000 -0.0846 0.5315 -0.0028 -0.0296 0.0852 0.6134 -0.0785 -0.5655 86. (0.00403) RY*( 2) C 4 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0002 0.0123 0.0074 -0.3499 -0.0070 0.6196 -0.0108 0.7023 87. (0.00357) RY*( 3) C 4 s( 2.72%)p35.71( 97.28%) 0.0000 -0.0023 0.1650 0.0164 -0.9121 0.0221 -0.3386 -0.0148 -0.1588 88. (0.00332) RY*( 4) C 4 s( 65.97%)p 0.52( 34.03%) 0.0000 -0.0141 0.8121 -0.0072 0.2107 0.0872 -0.3499 -0.0807 0.3991 89. (0.00121) RY*( 1) O 5 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0002 0.0130 -0.0022 0.9992 -0.0001 0.0382 0.0004 0.0021 90. (0.00071) RY*( 2) O 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0020 -0.0002 0.0272 0.0003 -0.6739 0.0004 -0.7383 91. (0.00031) RY*( 3) O 5 s( 97.49%)p 0.03( 2.51%) 0.0000 -0.0075 0.9874 0.0008 -0.0088 -0.0211 -0.1136 0.0193 0.1060 92. (0.00015) RY*( 4) O 5 s( 2.47%)p39.56( 97.53%) 0.0000 0.0211 0.1556 -0.0004 -0.0285 0.0074 0.7287 -0.0067 -0.6659 93. (0.02074) RY*( 1) C 6 s( 28.94%)p 2.46( 71.06%) 0.0000 -0.0846 0.5312 0.0025 0.0265 -0.0783 -0.5646 -0.0853 -0.6146 94. (0.00405) RY*( 2) C 6 s( 0.01%)p99.99( 99.99%) 0.0000 -0.0002 0.0102 -0.0081 0.3763 0.0079 -0.6694 -0.0099 0.6403 95. (0.00356) RY*( 3) C 6 s( 2.37%)p41.21( 97.63%) 0.0000 -0.0022 0.1539 -0.0165 0.9054 -0.0197 0.3623 -0.0150 -0.1560 96. (0.00332) RY*( 4) C 6 s( 66.36%)p 0.51( 33.64%) 0.0000 -0.0141 0.8145 0.0066 -0.1937 -0.0805 0.3155 -0.0880 0.4303 97. (0.00121) RY*( 1) O 7 s( 0.01%)p99.99( 99.99%) 0.0000 -0.0002 0.0120 0.0022 -0.9992 0.0001 -0.0389 0.0004 0.0028 98. (0.00071) RY*( 2) O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0017 0.0002 -0.0304 -0.0004 0.7328 0.0003 -0.6798 99. (0.00031) RY*( 3) O 7 s( 97.51%)p 0.03( 2.49%) 0.0000 -0.0075 0.9874 -0.0007 0.0081 0.0194 0.1044 0.0210 0.1146 100. (0.00015) RY*( 4) O 7 s( 2.45%)p39.75( 97.55%) 0.0000 0.0212 0.1552 0.0004 0.0260 -0.0068 -0.6710 -0.0074 -0.7242 101. (0.02074) RY*( 1) C 8 s( 28.96%)p 2.45( 71.04%) 0.0000 -0.0846 0.5315 0.0028 0.0296 -0.0852 -0.6134 0.0785 0.5655 102. (0.00403) RY*( 2) C 8 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0002 0.0123 -0.0074 0.3498 0.0070 -0.6196 0.0108 -0.7024 103. (0.00357) RY*( 3) C 8 s( 2.73%)p35.69( 97.27%) 0.0000 -0.0023 0.1651 -0.0164 0.9121 -0.0221 0.3386 0.0148 0.1587 104. (0.00332) RY*( 4) C 8 s( 65.97%)p 0.52( 34.03%) 0.0000 -0.0141 0.8121 0.0072 -0.2107 -0.0872 0.3499 0.0807 -0.3991 105. (0.00121) RY*( 1) O 9 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0002 0.0130 0.0022 -0.9992 0.0001 -0.0382 -0.0004 -0.0021 106. (0.00071) RY*( 2) O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0020 0.0002 -0.0272 -0.0003 0.6739 -0.0004 0.7383 107. (0.00031) RY*( 3) O 9 s( 97.49%)p 0.03( 2.51%) 0.0000 -0.0075 0.9874 -0.0008 0.0088 0.0211 0.1136 -0.0193 -0.1060 108. (0.00015) RY*( 4) O 9 s( 2.47%)p39.56( 97.53%) 0.0000 0.0211 0.1556 0.0004 0.0285 -0.0074 -0.7287 0.0067 0.6659 109. (0.00255) RY*( 1) P 10 s( 10.58%)p 8.45( 89.42%) 0.0307 0.3238 0.0350 0.9444 0.0016 -0.0313 0.0000 0.0005 110. (0.00204) RY*( 2) P 10 s( 0.04%)p99.99( 99.96%) 0.0021 0.0205 0.0009 0.0258 -0.0231 0.9926 -0.0027 0.1148 111. (0.00198) RY*( 3) P 10 s( 0.00%)p 1.00(100.00%) 0.0003 0.0027 0.0001 0.0034 -0.0027 0.1147 0.0231 -0.9931 112. (0.00037) RY*( 4) P 10 s( 89.42%)p 0.12( 10.58%) -0.0194 0.9454 0.0174 -0.3245 0.0004 -0.0111 0.0000 0.0002 113. (0.00255) RY*( 1) P 11 s( 10.58%)p 8.45( 89.42%) 0.0307 0.3238 -0.0350 -0.9444 -0.0016 0.0313 0.0000 -0.0005 114. (0.00204) RY*( 2) P 11 s( 0.04%)p99.99( 99.96%) 0.0021 0.0205 -0.0009 -0.0258 0.0231 -0.9926 0.0027 -0.1149 115. (0.00198) RY*( 3) P 11 s( 0.00%)p 1.00(100.00%) 0.0003 0.0027 -0.0001 -0.0034 0.0027 -0.1148 -0.0231 0.9931 116. (0.00037) RY*( 4) P 11 s( 89.42%)p 0.12( 10.58%) -0.0194 0.9454 -0.0174 0.3245 -0.0004 0.0111 0.0000 -0.0002 117. (0.00301) RY*( 1) C 12 s( 22.28%)p 3.49( 77.72%) 0.0000 0.0221 0.4715 0.0052 0.4110 0.0060 -0.4426 -0.0083 0.6422 118. (0.00178) RY*( 2) C 12 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0000 0.0081 -0.0003 -0.0327 -0.0020 -0.8298 -0.0022 -0.5570 119. (0.00105) RY*( 3) C 12 s( 15.58%)p 5.42( 84.42%) 0.0000 0.0243 0.3940 0.0043 -0.8889 0.0059 -0.1013 -0.0098 0.2088 120. (0.00007) RY*( 4) C 12 s( 62.27%)p 0.61( 37.73%) 121. (0.00137) RY*( 1) H 13 s(100.00%) -0.0026 1.0000 122. (0.00070) 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. (0.00287) RY*( 1) C 16 s( 26.82%)p 2.73( 73.18%) 0.0000 0.0237 0.5173 0.0064 0.3396 -0.0109 0.7834 -0.0007 0.0512 125. (0.00175) RY*( 2) C 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -0.0037 -0.0002 -0.0638 0.0021 0.9980 126. (0.00107) RY*( 3) C 16 s( 8.26%)p11.10( 91.74%) 0.0000 0.0240 0.2864 0.0026 -0.9335 -0.0116 0.2140 -0.0007 0.0101 127. (0.00007) RY*( 4) C 16 s( 65.05%)p 0.54( 34.95%) 128. (0.00071) RY*( 1) H 17 s(100.00%) -0.0006 1.0000 129. (0.00137) RY*( 1) H 18 s(100.00%) -0.0025 1.0000 130. (0.00072) RY*( 1) H 19 s(100.00%) -0.0006 1.0000 131. (0.00299) RY*( 1) C 20 s( 22.72%)p 3.40( 77.28%) 0.0000 0.0222 0.4761 0.0053 0.4045 0.0050 -0.3607 0.0090 -0.6920 132. (0.00178) RY*( 2) C 20 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0000 0.0083 -0.0004 -0.0362 -0.0022 -0.8924 0.0020 0.4497 133. (0.00105) RY*( 3) C 20 s( 14.80%)p 5.76( 85.20%) 0.0000 0.0243 0.3839 0.0041 -0.8935 0.0046 -0.0711 0.0105 -0.2202 134. (0.00007) RY*( 4) C 20 s( 62.61%)p 0.60( 37.39%) 135. (0.00070) RY*( 1) H 21 s(100.00%) -0.0006 1.0000 136. (0.00137) RY*( 1) H 22 s(100.00%) -0.0026 1.0000 137. (0.00065) RY*( 1) H 23 s(100.00%) -0.0005 1.0000 138. (0.00301) RY*( 1) C 24 s( 22.28%)p 3.49( 77.72%) 0.0000 0.0221 0.4715 -0.0052 -0.4109 -0.0060 0.4426 0.0083 -0.6422 139. (0.00178) RY*( 2) C 24 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0000 0.0081 0.0003 0.0327 0.0020 0.8299 0.0022 0.5570 140. (0.00105) RY*( 3) C 24 s( 15.58%)p 5.42( 84.42%) 0.0000 0.0243 0.3939 -0.0043 0.8889 -0.0059 0.1013 0.0098 -0.2088 141. (0.00007) RY*( 4) C 24 s( 62.28%)p 0.61( 37.72%) 142. (0.00070) RY*( 1) H 25 s(100.00%) -0.0006 1.0000 143. (0.00137) RY*( 1) H 26 s(100.00%) -0.0026 1.0000 144. (0.00065) RY*( 1) H 27 s(100.00%) -0.0006 1.0000 145. (0.00299) RY*( 1) C 28 s( 22.72%)p 3.40( 77.28%) 0.0000 0.0222 0.4761 -0.0053 -0.4045 -0.0050 0.3607 -0.0090 0.6920 146. (0.00178) RY*( 2) C 28 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0000 0.0083 0.0004 0.0362 0.0022 0.8924 -0.0020 -0.4497 147. (0.00105) RY*( 3) C 28 s( 14.80%)p 5.76( 85.20%) 0.0000 0.0243 0.3839 -0.0041 0.8935 -0.0046 0.0711 -0.0105 0.2202 148. (0.00007) RY*( 4) C 28 s( 62.61%)p 0.60( 37.39%) 149. (0.00137) RY*( 1) H 29 s(100.00%) -0.0026 1.0000 150. (0.00070) RY*( 1) H 30 s(100.00%) -0.0006 1.0000 151. (0.00065) RY*( 1) H 31 s(100.00%) -0.0005 1.0000 152. (0.00287) RY*( 1) C 32 s( 26.82%)p 2.73( 73.18%) 0.0000 0.0237 0.5173 -0.0064 -0.3396 0.0109 -0.7834 0.0007 -0.0512 153. (0.00175) RY*( 2) C 32 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0037 0.0002 0.0638 -0.0021 -0.9980 154. (0.00107) RY*( 3) C 32 s( 8.26%)p11.10( 91.74%) 0.0000 0.0240 0.2864 -0.0026 0.9335 0.0116 -0.2140 0.0007 -0.0102 155. (0.00007) RY*( 4) C 32 s( 65.05%)p 0.54( 34.95%) 156. (0.00137) RY*( 1) H 33 s(100.00%) -0.0025 1.0000 157. (0.00071) RY*( 1) H 34 s(100.00%) -0.0006 1.0000 158. (0.00072) RY*( 1) H 35 s(100.00%) -0.0006 1.0000 159. (0.07430) BD*( 1)Mo 1 - C 2 ( 70.33%) 0.8386*Mo 1 s( 16.83%)p 2.97( 50.00%)d 1.97( 33.17%) -0.0031 0.4102 0.0027 -0.0001 0.0145 0.0012 0.0002 -0.4786 -0.0085 0.0002 -0.5202 -0.0090 -0.0145 0.0016 -0.0186 0.0023 0.4971 -0.0277 -0.2260 0.0113 0.1789 -0.0090 ( 29.67%) -0.5447* C 2 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0433 -0.0149 0.0000 0.3737 0.0242 0.4049 0.0259 160. (0.07429) BD*( 1)Mo 1 - C 4 ( 70.33%) 0.8386*Mo 1 s( 16.83%)p 2.97( 50.00%)d 1.97( 33.17%) -0.0031 0.4102 0.0027 -0.0001 0.0162 0.0013 0.0002 -0.5200 -0.0091 -0.0002 0.4788 0.0083 -0.0182 0.0020 0.0192 -0.0023 -0.4972 0.0277 -0.2672 0.0136 0.1073 -0.0050 ( 29.67%) -0.5447* C 4 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0433 -0.0166 0.0000 0.4059 0.0263 -0.3725 -0.0238 161. (0.07430) BD*( 1)Mo 1 - C 6 ( 70.33%) 0.8386*Mo 1 s( 16.83%)p 2.97( 50.00%)d 1.97( 33.17%) -0.0031 0.4102 0.0027 0.0001 -0.0145 -0.0012 -0.0002 0.4786 0.0085 -0.0002 0.5202 0.0090 -0.0145 0.0016 -0.0186 0.0023 0.4971 -0.0277 -0.2260 0.0113 0.1789 -0.0090 ( 29.67%) -0.5447* C 6 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0433 0.0149 0.0000 -0.3737 -0.0242 -0.4049 -0.0259 162. (0.07429) BD*( 1)Mo 1 - C 8 ( 70.33%) 0.8386*Mo 1 s( 16.83%)p 2.97( 50.00%)d 1.97( 33.17%) -0.0031 0.4102 0.0027 0.0001 -0.0162 -0.0013 -0.0002 0.5200 0.0091 0.0002 -0.4788 -0.0083 -0.0183 0.0020 0.0192 -0.0023 -0.4972 0.0277 -0.2672 0.0136 0.1073 -0.0050 ( 29.67%) -0.5447* C 8 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0433 0.0166 0.0000 -0.4060 -0.0263 0.3725 0.0238 163. (0.08425) BD*( 1)Mo 1 - P 10 ( 71.04%) 0.8429*Mo 1 s( 16.34%)p 3.06( 50.00%)d 2.06( 33.66%) -0.0016 0.4042 0.0078 0.0034 -0.7059 0.0356 0.0001 -0.0217 0.0006 0.0000 0.0003 0.0000 0.0329 0.0019 -0.0005 0.0000 0.0000 0.0000 0.4999 -0.0399 -0.2889 0.0229 ( 28.96%) -0.5381* P 10 s( 37.77%)p 1.65( 62.23%) 0.6144 -0.0168 0.7877 -0.0434 0.0000 -0.0006 0.0000 0.0000 164. (0.08425) BD*( 1)Mo 1 - P 11 ( 71.04%) 0.8429*Mo 1 s( 16.34%)p 3.06( 50.00%)d 2.06( 33.66%) -0.0016 0.4042 0.0078 -0.0034 0.7059 -0.0356 -0.0001 0.0217 -0.0006 0.0000 -0.0003 0.0000 0.0329 0.0019 -0.0005 0.0000 0.0000 0.0000 0.4999 -0.0399 -0.2889 0.0229 ( 28.96%) -0.5381* P 11 s( 37.77%)p 1.65( 62.23%) 0.6144 -0.0168 -0.7877 0.0434 0.0000 0.0006 0.0000 0.0000 165. (0.01061) BD*( 1) C 2 - O 3 ( 70.12%) 0.8374* C 2 s( 32.83%)p 2.05( 67.17%) -0.0002 0.5473 0.1696 0.0347 -0.0025 -0.5541 0.0410 -0.5998 0.0450 ( 29.88%) -0.5467* O 3 s( 43.52%)p 1.30( 56.48%) 0.0000 0.6593 0.0228 -0.0116 0.0007 0.5098 -0.0172 0.5515 -0.0186 166. (0.22576) BD*( 2) C 2 - O 3 ( 75.78%) 0.8705* C 2 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0067 -0.0024 0.9721 0.0189 -0.1449 -0.0034 0.1831 0.0021 ( 24.22%) -0.4922* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0069 -0.0001 0.9728 0.0022 -0.1551 0.0001 0.1721 0.0004 167. (0.16129) BD*( 3) C 2 - O 3 ( 75.27%) 0.8676* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0014 0.0005 -0.2305 -0.0038 -0.7206 -0.0094 0.6538 0.0084 ( 24.73%) -0.4973* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0018 0.0000 -0.2306 -0.0003 -0.7180 -0.0004 0.6568 0.0002 168. (0.01061) BD*( 1) C 4 - O 5 ( 70.12%) 0.8374* C 4 s( 32.83%)p 2.05( 67.17%) -0.0002 0.5473 0.1696 0.0386 -0.0029 -0.6017 0.0446 0.5518 -0.0414 ( 29.88%) -0.5467* O 5 s( 43.51%)p 1.30( 56.49%) 0.0000 0.6592 0.0228 -0.0126 0.0008 0.5539 -0.0187 -0.5073 0.0171 169. (0.22684) BD*( 2) C 4 - O 5 ( 75.78%) 0.8705* C 4 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0075 -0.0027 0.9773 0.0188 -0.1101 -0.0030 -0.1800 -0.0021 ( 24.22%) -0.4921* O 5 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0079 -0.0001 0.9780 0.0022 -0.1227 0.0002 -0.1685 -0.0004 170. (0.16021) BD*( 3) C 4 - O 5 ( 75.26%) 0.8675* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0015 -0.0005 0.2069 0.0034 0.6676 0.0088 0.7151 0.0094 ( 24.74%) -0.4974* O 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0019 0.0000 0.2071 0.0002 0.6645 0.0004 0.7180 0.0003 171. (0.01061) BD*( 1) C 6 - O 7 ( 70.12%) 0.8374* C 6 s( 32.83%)p 2.05( 67.17%) 0.0002 -0.5473 -0.1696 0.0346 -0.0025 -0.5541 0.0410 -0.5998 0.0450 ( 29.88%) -0.5467* O 7 s( 43.52%)p 1.30( 56.48%) 0.0000 -0.6593 -0.0228 -0.0115 0.0007 0.5098 -0.0172 0.5515 -0.0186 172. (0.22576) BD*( 2) C 6 - O 7 ( 75.78%) 0.8705* C 6 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0067 0.0024 0.9721 0.0189 -0.1449 -0.0034 0.1831 0.0021 ( 24.22%) -0.4922* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0069 0.0001 0.9728 0.0022 -0.1551 0.0001 0.1721 0.0004 173. (0.16129) BD*( 3) C 6 - O 7 ( 75.27%) 0.8676* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0014 -0.0005 -0.2305 -0.0038 -0.7206 -0.0094 0.6538 0.0084 ( 24.73%) -0.4973* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0018 0.0000 -0.2306 -0.0003 -0.7180 -0.0004 0.6568 0.0002 174. (0.01061) BD*( 1) C 8 - O 9 ( 70.12%) 0.8374* C 8 s( 32.83%)p 2.05( 67.17%) 0.0002 -0.5473 -0.1696 0.0386 -0.0029 -0.6017 0.0446 0.5518 -0.0414 ( 29.88%) -0.5467* O 9 s( 43.51%)p 1.30( 56.49%) 0.0000 -0.6592 -0.0228 -0.0126 0.0008 0.5539 -0.0187 -0.5073 0.0171 175. (0.22684) BD*( 2) C 8 - O 9 ( 75.78%) 0.8705* C 8 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0075 0.0027 0.9773 0.0188 -0.1101 -0.0030 -0.1800 -0.0021 ( 24.22%) -0.4921* O 9 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0079 0.0001 0.9780 0.0022 -0.1227 0.0002 -0.1685 -0.0004 176. (0.16021) BD*( 3) C 8 - O 9 ( 75.26%) 0.8675* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0015 0.0005 0.2069 0.0034 0.6676 0.0088 0.7151 0.0094 ( 24.74%) -0.4974* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0019 0.0000 0.2071 0.0002 0.6645 0.0004 0.7180 0.0003 177. (0.03637) BD*( 1) P 10 - C 12 ( 59.31%) 0.7701* P 10 s( 20.79%)p 3.81( 79.21%) 0.4558 0.0139 -0.3556 -0.0060 -0.4504 -0.0113 0.6799 0.0158 ( 40.69%) -0.6379* C 12 s( 24.47%)p 3.09( 75.53%) 0.0003 0.4944 -0.0180 0.3873 0.0117 0.4278 0.0122 -0.6493 -0.0183 178. (0.03581) BD*( 1) P 10 - C 16 ( 59.33%) 0.7703* P 10 s( 20.61%)p 3.85( 79.39%) 0.4538 0.0134 -0.3540 -0.0070 0.8158 0.0183 0.0511 0.0012 ( 40.67%) -0.6377* C 16 s( 24.44%)p 3.09( 75.56%) 0.0003 0.4940 -0.0182 0.3834 0.0127 -0.7782 -0.0223 -0.0485 -0.0014 179. (0.03632) BD*( 1) P 10 - C 20 ( 59.31%) 0.7701* P 10 s( 20.78%)p 3.81( 79.22%) 0.4556 0.0138 -0.3554 -0.0061 -0.3619 -0.0092 -0.7311 -0.0170 ( 40.69%) -0.6379* C 20 s( 24.47%)p 3.09( 75.53%) 0.0003 0.4944 -0.0180 0.3870 0.0118 0.3430 0.0099 0.6980 0.0197 180. (0.03637) BD*( 1) P 11 - C 24 ( 59.31%) 0.7701* P 11 s( 20.79%)p 3.81( 79.21%) 0.4558 0.0139 0.3556 0.0060 0.4504 0.0113 -0.6799 -0.0158 ( 40.69%) -0.6379* C 24 s( 24.47%)p 3.09( 75.53%) 0.0003 0.4944 -0.0180 -0.3873 -0.0117 -0.4278 -0.0122 0.6493 0.0183 181. (0.03632) BD*( 1) P 11 - C 28 ( 59.31%) 0.7701* P 11 s( 20.78%)p 3.81( 79.22%) 0.4556 0.0138 0.3554 0.0061 0.3619 0.0092 0.7311 0.0170 ( 40.69%) -0.6379* C 28 s( 24.47%)p 3.09( 75.53%) 0.0003 0.4944 -0.0180 -0.3870 -0.0118 -0.3430 -0.0099 -0.6980 -0.0197 182. (0.03581) BD*( 1) P 11 - C 32 ( 59.33%) 0.7703* P 11 s( 20.61%)p 3.85( 79.39%) 0.4538 0.0134 0.3540 0.0070 -0.8158 -0.0183 -0.0511 -0.0012 ( 40.67%) -0.6377* C 32 s( 24.44%)p 3.09( 75.56%) 0.0003 0.4940 -0.0182 -0.3834 -0.0127 0.7782 0.0223 0.0485 0.0014 183. (0.00807) BD*( 1) C 12 - H 13 ( 38.15%) 0.6176* C 12 s( 25.52%)p 2.92( 74.48%) 0.0000 0.5052 0.0065 -0.8563 0.0091 0.0586 0.0106 -0.0870 -0.0155 ( 61.85%) -0.7865* H 13 s(100.00%) 1.0000 0.0026 184. (0.00443) BD*( 1) C 12 - H 14 ( 37.56%) 0.6129* C 12 s( 24.96%)p 3.01( 75.04%) -0.0001 0.4996 0.0070 0.2408 0.0081 -0.8315 0.0112 -0.0233 -0.0142 ( 62.44%) -0.7902* H 14 s(100.00%) 1.0000 0.0006 185. (0.00434) BD*( 1) C 12 - H 15 ( 37.58%) 0.6130* C 12 s( 24.90%)p 3.02( 75.10%) 0.0001 -0.4990 -0.0073 -0.2421 -0.0071 -0.3492 -0.0082 -0.7550 0.0169 ( 62.42%) -0.7901* H 15 s(100.00%) -1.0000 -0.0006 186. (0.00447) BD*( 1) C 16 - H 17 ( 37.58%) 0.6131* C 16 s( 24.95%)p 3.01( 75.05%) 0.0001 -0.4994 -0.0075 -0.2440 -0.0061 -0.4800 0.0187 0.6784 -0.0004 ( 62.42%) -0.7900* H 17 s(100.00%) -1.0000 -0.0006 187. (0.00796) BD*( 1) C 16 - H 18 ( 38.17%) 0.6178* C 16 s( 25.53%)p 2.92( 74.47%) 0.0000 0.5052 0.0061 -0.8568 0.0097 -0.1005 -0.0178 -0.0067 -0.0011 ( 61.83%) -0.7864* H 18 s(100.00%) 1.0000 0.0025 188. (0.00448) BD*( 1) C 16 - H 19 ( 37.58%) 0.6130* C 16 s( 24.95%)p 3.01( 75.05%) 0.0001 -0.4995 -0.0075 -0.2433 -0.0062 -0.3917 0.0184 -0.7331 0.0026 ( 62.42%) -0.7900* H 19 s(100.00%) -1.0000 -0.0006 189. (0.00444) BD*( 1) C 20 - H 21 ( 37.56%) 0.6129* C 20 s( 24.97%)p 3.00( 75.03%) -0.0001 0.4997 0.0070 0.2408 0.0080 -0.8279 0.0093 -0.0811 0.0155 ( 62.44%) -0.7902* H 21 s(100.00%) 1.0000 0.0006 190. (0.00806) BD*( 1) C 20 - H 22 ( 38.15%) 0.6177* C 20 s( 25.53%)p 2.92( 74.47%) 0.0000 0.5052 0.0065 -0.8564 0.0092 0.0472 0.0085 0.0932 0.0166 ( 61.85%) -0.7864* H 22 s(100.00%) 1.0000 0.0026 191. (0.00434) BD*( 1) C 20 - H 23 ( 37.58%) 0.6131* C 20 s( 24.90%)p 3.02( 75.10%) 0.0001 -0.4989 -0.0073 -0.2424 -0.0069 -0.4412 -0.0060 0.7051 -0.0178 ( 62.42%) -0.7900* H 23 s(100.00%) -1.0000 -0.0005 192. (0.00443) BD*( 1) C 24 - H 25 ( 37.56%) 0.6129* C 24 s( 24.96%)p 3.01( 75.04%) 0.0001 -0.4996 -0.0070 0.2409 0.0081 -0.8315 0.0112 -0.0232 -0.0142 ( 62.44%) -0.7902* H 25 s(100.00%) -1.0000 -0.0006 193. (0.00807) BD*( 1) C 24 - H 26 ( 38.15%) 0.6176* C 24 s( 25.52%)p 2.92( 74.48%) 0.0000 -0.5052 -0.0065 -0.8563 0.0091 0.0585 0.0106 -0.0871 -0.0155 ( 61.85%) -0.7865* H 26 s(100.00%) -1.0000 -0.0026 194. (0.00434) BD*( 1) C 24 - H 27 ( 37.58%) 0.6130* C 24 s( 24.90%)p 3.02( 75.10%) 0.0001 -0.4990 -0.0073 0.2420 0.0071 0.3493 0.0082 0.7550 -0.0169 ( 62.42%) -0.7900* H 27 s(100.00%) -1.0000 -0.0006 195. (0.00806) BD*( 1) C 28 - H 29 ( 38.15%) 0.6177* C 28 s( 25.53%)p 2.92( 74.47%) 0.0000 -0.5052 -0.0065 -0.8564 0.0092 0.0473 0.0085 0.0932 0.0166 ( 61.85%) -0.7864* H 29 s(100.00%) -1.0000 -0.0026 196. (0.00444) BD*( 1) C 28 - H 30 ( 37.56%) 0.6129* C 28 s( 24.97%)p 3.00( 75.03%) 0.0001 -0.4997 -0.0070 0.2407 0.0080 -0.8279 0.0093 -0.0810 0.0155 ( 62.44%) -0.7902* H 30 s(100.00%) -1.0000 -0.0006 197. (0.00434) BD*( 1) C 28 - H 31 ( 37.58%) 0.6131* C 28 s( 24.90%)p 3.02( 75.10%) 0.0001 -0.4989 -0.0073 0.2425 0.0069 0.4411 0.0060 -0.7051 0.0178 ( 62.42%) -0.7900* H 31 s(100.00%) -1.0000 -0.0005 198. (0.00796) BD*( 1) C 32 - H 33 ( 38.17%) 0.6178* C 32 s( 25.53%)p 2.92( 74.47%) 0.0000 -0.5052 -0.0061 -0.8568 0.0097 -0.1005 -0.0178 -0.0066 -0.0011 ( 61.83%) -0.7864* H 33 s(100.00%) -1.0000 -0.0025 199. (0.00447) BD*( 1) C 32 - H 34 ( 37.58%) 0.6131* C 32 s( 24.95%)p 3.01( 75.05%) 0.0001 -0.4994 -0.0075 0.2439 0.0061 0.4800 -0.0187 -0.6784 0.0004 ( 62.42%) -0.7900* H 34 s(100.00%) -1.0000 -0.0006 200. (0.00448) BD*( 1) C 32 - H 35 ( 37.58%) 0.6130* C 32 s( 24.95%)p 3.01( 75.05%) 0.0001 -0.4995 -0.0075 0.2434 0.0062 0.3918 -0.0184 0.7330 -0.0026 ( 62.42%) -0.7900* 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 ======================================================================================== 5. BD ( 1)Mo 1 - P 10 90.0 180.8 90.0 181.8 1.0 -- -- -- 6. BD ( 1)Mo 1 - P 11 90.0 0.8 90.0 1.8 1.0 -- -- -- 8. BD ( 2) C 2 - O 3 137.2 272.5 100.5 171.5 89.7 99.9 171.0 89.6 9. BD ( 3) C 2 - O 3 137.2 272.5 49.2 252.2 89.9 49.0 252.2 89.9 11. BD ( 2) C 4 - O 5 47.5 272.5 79.7 173.5 89.6 80.3 172.9 89.5 12. BD ( 3) C 4 - O 5 47.5 272.5 135.6 252.7 89.9 135.9 252.7 89.9 14. BD ( 2) C 6 - O 7 42.8 92.5 79.5 351.5 89.7 80.1 351.0 89.6 15. BD ( 3) C 6 - O 7 42.8 92.5 130.8 72.2 89.9 131.0 72.2 89.9 17. BD ( 2) C 8 - O 9 132.5 92.5 100.3 353.5 89.6 99.7 352.9 89.5 18. BD ( 3) C 8 - O 9 132.5 92.5 44.4 72.7 89.9 44.1 72.7 89.9 19. BD ( 1) P 10 - C 12 41.8 227.6 40.1 231.9 3.3 -- -- -- 20. BD ( 1) P 10 - C 16 86.8 116.5 86.7 113.4 3.1 -- -- -- 21. BD ( 1) P 10 - C 20 143.3 221.3 145.3 225.8 3.3 -- -- -- 22. BD ( 1) P 11 - C 24 138.2 47.6 139.9 51.9 3.3 -- -- -- 23. BD ( 1) P 11 - C 28 36.7 41.3 34.7 45.8 3.3 -- -- -- 24. BD ( 1) P 11 - C 32 93.2 296.5 93.3 293.4 3.1 -- -- -- 25. BD ( 1) C 12 - H 13 94.9 176.7 96.9 175.3 2.4 -- -- -- 26. BD ( 1) C 12 - H 14 91.0 286.2 92.5 286.9 1.6 -- -- -- 27. BD ( 1) C 12 - H 15 29.0 54.5 30.6 55.1 1.6 -- -- -- 28. BD ( 1) C 16 - H 17 141.1 63.2 142.3 61.5 1.6 -- -- -- 29. BD ( 1) C 16 - H 18 90.4 185.6 90.5 188.0 2.4 -- -- -- 30. BD ( 1) C 16 - H 19 32.7 58.4 31.6 56.2 1.6 -- -- -- 31. BD ( 1) C 20 - H 21 95.9 286.3 94.4 286.9 1.6 -- -- -- 32. BD ( 1) C 20 - H 22 84.8 177.3 82.6 176.2 2.4 -- -- -- 33. BD ( 1) C 20 - H 23 144.9 60.7 143.3 60.9 1.5 -- -- -- 34. BD ( 1) C 24 - H 25 89.0 106.3 87.5 106.9 1.6 -- -- -- 35. BD ( 1) C 24 - H 26 85.1 356.7 83.1 355.3 2.4 -- -- -- 36. BD ( 1) C 24 - H 27 151.0 234.5 149.4 235.1 1.6 -- -- -- 37. BD ( 1) C 28 - H 29 95.2 357.3 97.4 356.2 2.4 -- -- -- 38. BD ( 1) C 28 - H 30 84.1 106.3 85.6 106.9 1.6 -- -- -- 39. BD ( 1) C 28 - H 31 35.1 240.7 36.7 240.8 1.5 -- -- -- 40. BD ( 1) C 32 - H 33 89.6 5.6 89.5 8.0 2.4 -- -- -- 41. BD ( 1) C 32 - H 34 38.9 243.2 37.7 241.5 1.6 -- -- -- 42. BD ( 1) C 32 - H 35 147.3 238.4 148.4 236.2 1.6 -- -- -- 64. LP ( 1) O 3 -- -- 137.2 272.5 -- -- -- -- 65. LP ( 1) O 5 -- -- 47.5 272.6 -- -- -- -- 66. LP ( 1) O 7 -- -- 42.8 92.5 -- -- -- -- 67. LP ( 1) O 9 -- -- 132.5 92.6 -- -- -- -- 166. BD*( 2) C 2 - O 3 137.2 272.5 100.5 171.5 89.7 99.9 171.0 89.6 167. BD*( 3) C 2 - O 3 137.2 272.5 49.2 252.2 89.9 49.0 252.2 89.9 169. BD*( 2) C 4 - O 5 47.5 272.5 79.7 173.5 89.6 80.3 172.9 89.5 170. BD*( 3) C 4 - O 5 47.5 272.5 135.6 252.7 89.9 135.9 252.7 89.9 172. BD*( 2) C 6 - O 7 42.8 92.5 79.5 351.5 89.7 80.1 351.0 89.6 173. BD*( 3) C 6 - O 7 42.8 92.5 130.8 72.2 89.9 131.0 72.2 89.9 175. BD*( 2) C 8 - O 9 132.5 92.5 100.3 353.5 89.6 99.7 352.9 89.5 176. BD*( 3) C 8 - O 9 132.5 92.5 44.4 72.7 89.9 44.1 72.7 89.9 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 / 68. RY*( 1)Mo 1 2.42 11.45 0.152 1. BD ( 1)Mo 1 - C 2 / 80. RY*( 4) C 2 1.03 2.02 0.042 1. BD ( 1)Mo 1 - C 2 / 83. RY*( 3) O 3 1.50 2.64 0.057 1. BD ( 1)Mo 1 - C 2 / 85. RY*( 1) C 4 0.57 1.12 0.023 1. BD ( 1)Mo 1 - C 2 / 93. RY*( 1) C 6 1.36 1.12 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 /159. BD*( 1)Mo 1 - C 2 0.55 0.95 0.020 1. BD ( 1)Mo 1 - C 2 /160. BD*( 1)Mo 1 - C 4 6.21 0.95 0.069 1. BD ( 1)Mo 1 - C 2 /161. BD*( 1)Mo 1 - C 6 9.86 0.95 0.086 1. BD ( 1)Mo 1 - C 2 /162. BD*( 1)Mo 1 - C 8 6.23 0.95 0.069 1. BD ( 1)Mo 1 - C 2 /163. BD*( 1)Mo 1 - P 10 4.03 1.00 0.057 1. BD ( 1)Mo 1 - C 2 /164. BD*( 1)Mo 1 - P 11 4.11 1.00 0.057 1. BD ( 1)Mo 1 - C 2 /165. BD*( 1) C 2 - O 3 0.94 1.13 0.030 1. BD ( 1)Mo 1 - C 2 /168. BD*( 1) C 4 - O 5 0.89 1.13 0.029 1. BD ( 1)Mo 1 - C 2 /170. BD*( 3) C 4 - O 5 1.95 0.56 0.030 1. BD ( 1)Mo 1 - C 2 /174. BD*( 1) C 8 - O 9 0.90 1.13 0.029 1. BD ( 1)Mo 1 - C 2 /176. BD*( 3) C 8 - O 9 1.94 0.56 0.030 1. BD ( 1)Mo 1 - C 2 /178. BD*( 1) P 10 - C 16 0.52 0.77 0.018 1. BD ( 1)Mo 1 - C 2 /181. BD*( 1) P 11 - C 28 0.87 0.77 0.023 2. BD ( 1)Mo 1 - C 4 / 68. RY*( 1)Mo 1 2.41 11.45 0.152 2. BD ( 1)Mo 1 - C 4 / 77. RY*( 1) C 2 0.57 1.12 0.023 2. BD ( 1)Mo 1 - C 4 / 88. RY*( 4) C 4 1.03 2.02 0.042 2. BD ( 1)Mo 1 - C 4 / 91. RY*( 3) O 5 1.49 2.64 0.057 2. BD ( 1)Mo 1 - C 4 / 93. RY*( 1) C 6 0.57 1.12 0.023 2. BD ( 1)Mo 1 - C 4 /101. RY*( 1) C 8 1.36 1.12 0.035 2. BD ( 1)Mo 1 - C 4 /159. BD*( 1)Mo 1 - C 2 6.21 0.95 0.069 2. BD ( 1)Mo 1 - C 4 /160. BD*( 1)Mo 1 - C 4 0.55 0.95 0.020 2. BD ( 1)Mo 1 - C 4 /161. BD*( 1)Mo 1 - C 6 6.23 0.95 0.069 2. BD ( 1)Mo 1 - C 4 /162. BD*( 1)Mo 1 - C 8 9.86 0.95 0.087 2. BD ( 1)Mo 1 - C 4 /163. BD*( 1)Mo 1 - P 10 4.02 1.00 0.057 2. BD ( 1)Mo 1 - C 4 /164. BD*( 1)Mo 1 - P 11 4.11 1.00 0.057 2. BD ( 1)Mo 1 - C 4 /165. BD*( 1) C 2 - O 3 0.89 1.13 0.029 2. BD ( 1)Mo 1 - C 4 /167. BD*( 3) C 2 - O 3 1.92 0.56 0.030 2. BD ( 1)Mo 1 - C 4 /168. BD*( 1) C 4 - O 5 0.94 1.13 0.030 2. BD ( 1)Mo 1 - C 4 /171. BD*( 1) C 6 - O 7 0.90 1.13 0.029 2. BD ( 1)Mo 1 - C 4 /173. BD*( 3) C 6 - O 7 1.92 0.56 0.030 2. BD ( 1)Mo 1 - C 4 /180. BD*( 1) P 11 - C 24 0.90 0.77 0.024 3. BD ( 1)Mo 1 - C 6 / 68. RY*( 1)Mo 1 2.42 11.45 0.152 3. BD ( 1)Mo 1 - C 6 / 77. RY*( 1) C 2 1.36 1.12 0.035 3. BD ( 1)Mo 1 - C 6 / 85. RY*( 1) C 4 0.57 1.12 0.023 3. BD ( 1)Mo 1 - C 6 / 96. RY*( 4) C 6 1.03 2.02 0.042 3. BD ( 1)Mo 1 - C 6 / 99. RY*( 3) O 7 1.50 2.64 0.057 3. BD ( 1)Mo 1 - C 6 /101. RY*( 1) C 8 0.57 1.12 0.023 3. BD ( 1)Mo 1 - C 6 /159. BD*( 1)Mo 1 - C 2 9.86 0.95 0.086 3. BD ( 1)Mo 1 - C 6 /160. BD*( 1)Mo 1 - C 4 6.23 0.95 0.069 3. BD ( 1)Mo 1 - C 6 /161. BD*( 1)Mo 1 - C 6 0.55 0.95 0.020 3. BD ( 1)Mo 1 - C 6 /162. BD*( 1)Mo 1 - C 8 6.21 0.95 0.069 3. BD ( 1)Mo 1 - C 6 /163. BD*( 1)Mo 1 - P 10 4.11 1.00 0.057 3. BD ( 1)Mo 1 - C 6 /164. BD*( 1)Mo 1 - P 11 4.03 1.00 0.057 3. BD ( 1)Mo 1 - C 6 /168. BD*( 1) C 4 - O 5 0.90 1.13 0.029 3. BD ( 1)Mo 1 - C 6 /170. BD*( 3) C 4 - O 5 1.94 0.56 0.030 3. BD ( 1)Mo 1 - C 6 /171. BD*( 1) C 6 - O 7 0.94 1.13 0.030 3. BD ( 1)Mo 1 - C 6 /174. BD*( 1) C 8 - O 9 0.89 1.13 0.029 3. BD ( 1)Mo 1 - C 6 /176. BD*( 3) C 8 - O 9 1.95 0.56 0.030 3. BD ( 1)Mo 1 - C 6 /179. BD*( 1) P 10 - C 20 0.87 0.77 0.023 3. BD ( 1)Mo 1 - C 6 /182. BD*( 1) P 11 - C 32 0.52 0.77 0.018 4. BD ( 1)Mo 1 - C 8 / 68. RY*( 1)Mo 1 2.41 11.45 0.152 4. BD ( 1)Mo 1 - C 8 / 77. RY*( 1) C 2 0.57 1.12 0.023 4. BD ( 1)Mo 1 - C 8 / 85. RY*( 1) C 4 1.36 1.12 0.035 4. BD ( 1)Mo 1 - C 8 / 93. RY*( 1) C 6 0.57 1.12 0.023 4. BD ( 1)Mo 1 - C 8 /104. RY*( 4) C 8 1.03 2.02 0.042 4. BD ( 1)Mo 1 - C 8 /107. RY*( 3) O 9 1.49 2.64 0.057 4. BD ( 1)Mo 1 - C 8 /159. BD*( 1)Mo 1 - C 2 6.23 0.95 0.069 4. BD ( 1)Mo 1 - C 8 /160. BD*( 1)Mo 1 - C 4 9.86 0.95 0.087 4. BD ( 1)Mo 1 - C 8 /161. BD*( 1)Mo 1 - C 6 6.21 0.95 0.069 4. BD ( 1)Mo 1 - C 8 /162. BD*( 1)Mo 1 - C 8 0.55 0.95 0.020 4. BD ( 1)Mo 1 - C 8 /163. BD*( 1)Mo 1 - P 10 4.11 1.00 0.057 4. BD ( 1)Mo 1 - C 8 /164. BD*( 1)Mo 1 - P 11 4.02 1.00 0.057 4. BD ( 1)Mo 1 - C 8 /165. BD*( 1) C 2 - O 3 0.90 1.13 0.029 4. BD ( 1)Mo 1 - C 8 /167. BD*( 3) C 2 - O 3 1.92 0.56 0.030 4. BD ( 1)Mo 1 - C 8 /171. BD*( 1) C 6 - O 7 0.89 1.13 0.029 4. BD ( 1)Mo 1 - C 8 /173. BD*( 3) C 6 - O 7 1.92 0.56 0.030 4. BD ( 1)Mo 1 - C 8 /174. BD*( 1) C 8 - O 9 0.94 1.13 0.030 4. BD ( 1)Mo 1 - C 8 /177. BD*( 1) P 10 - C 12 0.90 0.77 0.024 5. BD ( 1)Mo 1 - P 10 / 68. RY*( 1)Mo 1 3.41 11.25 0.181 5. BD ( 1)Mo 1 - P 10 / 80. RY*( 4) C 2 0.82 1.83 0.036 5. BD ( 1)Mo 1 - P 10 / 88. RY*( 4) C 4 0.83 1.82 0.036 5. BD ( 1)Mo 1 - P 10 / 96. RY*( 4) C 6 0.70 1.83 0.033 5. BD ( 1)Mo 1 - P 10 /104. RY*( 4) C 8 0.70 1.82 0.033 5. BD ( 1)Mo 1 - P 10 /109. RY*( 1) P 10 0.62 2.53 0.037 5. BD ( 1)Mo 1 - P 10 /112. RY*( 4) P 10 1.99 15.09 0.160 5. BD ( 1)Mo 1 - P 10 /159. BD*( 1)Mo 1 - C 2 4.61 0.75 0.053 5. BD ( 1)Mo 1 - P 10 /160. BD*( 1)Mo 1 - C 4 4.60 0.75 0.053 5. BD ( 1)Mo 1 - P 10 /161. BD*( 1)Mo 1 - C 6 4.75 0.75 0.054 5. BD ( 1)Mo 1 - P 10 /162. BD*( 1)Mo 1 - C 8 4.76 0.75 0.054 5. BD ( 1)Mo 1 - P 10 /163. BD*( 1)Mo 1 - P 10 6.45 0.80 0.065 5. BD ( 1)Mo 1 - P 10 /164. BD*( 1)Mo 1 - P 11 8.20 0.80 0.073 5. BD ( 1)Mo 1 - P 10 /165. BD*( 1) C 2 - O 3 0.62 0.93 0.022 5. BD ( 1)Mo 1 - P 10 /166. BD*( 2) C 2 - O 3 3.01 0.36 0.030 5. BD ( 1)Mo 1 - P 10 /168. BD*( 1) C 4 - O 5 0.62 0.93 0.022 5. BD ( 1)Mo 1 - P 10 /169. BD*( 2) C 4 - O 5 3.03 0.36 0.030 5. BD ( 1)Mo 1 - P 10 /171. BD*( 1) C 6 - O 7 0.56 0.93 0.021 5. BD ( 1)Mo 1 - P 10 /172. BD*( 2) C 6 - O 7 3.29 0.36 0.032 5. BD ( 1)Mo 1 - P 10 /174. BD*( 1) C 8 - O 9 0.56 0.93 0.021 5. BD ( 1)Mo 1 - P 10 /175. BD*( 2) C 8 - O 9 3.35 0.36 0.032 5. BD ( 1)Mo 1 - P 10 /177. BD*( 1) P 10 - C 12 1.86 0.57 0.030 5. BD ( 1)Mo 1 - P 10 /178. BD*( 1) P 10 - C 16 1.73 0.57 0.029 5. BD ( 1)Mo 1 - P 10 /179. BD*( 1) P 10 - C 20 1.85 0.57 0.030 5. BD ( 1)Mo 1 - P 10 /183. BD*( 1) C 12 - H 13 2.12 0.82 0.039 5. BD ( 1)Mo 1 - P 10 /187. BD*( 1) C 16 - H 18 2.15 0.82 0.039 5. BD ( 1)Mo 1 - P 10 /190. BD*( 1) C 20 - H 22 2.12 0.82 0.039 6. BD ( 1)Mo 1 - P 11 / 68. RY*( 1)Mo 1 3.41 11.25 0.181 6. BD ( 1)Mo 1 - P 11 / 80. RY*( 4) C 2 0.70 1.83 0.033 6. BD ( 1)Mo 1 - P 11 / 88. RY*( 4) C 4 0.70 1.82 0.033 6. BD ( 1)Mo 1 - P 11 / 96. RY*( 4) C 6 0.82 1.83 0.036 6. BD ( 1)Mo 1 - P 11 /104. RY*( 4) C 8 0.83 1.82 0.036 6. BD ( 1)Mo 1 - P 11 /113. RY*( 1) P 11 0.62 2.53 0.037 6. BD ( 1)Mo 1 - P 11 /116. RY*( 4) P 11 1.99 15.09 0.160 6. BD ( 1)Mo 1 - P 11 /159. BD*( 1)Mo 1 - C 2 4.75 0.75 0.054 6. BD ( 1)Mo 1 - P 11 /160. BD*( 1)Mo 1 - C 4 4.76 0.75 0.054 6. BD ( 1)Mo 1 - P 11 /161. BD*( 1)Mo 1 - C 6 4.61 0.75 0.053 6. BD ( 1)Mo 1 - P 11 /162. BD*( 1)Mo 1 - C 8 4.60 0.75 0.053 6. BD ( 1)Mo 1 - P 11 /163. BD*( 1)Mo 1 - P 10 8.20 0.80 0.073 6. BD ( 1)Mo 1 - P 11 /164. BD*( 1)Mo 1 - P 11 6.45 0.80 0.065 6. BD ( 1)Mo 1 - P 11 /165. BD*( 1) C 2 - O 3 0.56 0.93 0.021 6. BD ( 1)Mo 1 - P 11 /166. BD*( 2) C 2 - O 3 3.29 0.36 0.032 6. BD ( 1)Mo 1 - P 11 /168. BD*( 1) C 4 - O 5 0.56 0.93 0.021 6. BD ( 1)Mo 1 - P 11 /169. BD*( 2) C 4 - O 5 3.35 0.36 0.032 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 3.01 0.36 0.030 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 3.03 0.36 0.030 6. BD ( 1)Mo 1 - P 11 /180. BD*( 1) P 11 - C 24 1.86 0.57 0.030 6. BD ( 1)Mo 1 - P 11 /181. BD*( 1) P 11 - C 28 1.85 0.57 0.030 6. BD ( 1)Mo 1 - P 11 /182. BD*( 1) P 11 - C 32 1.73 0.57 0.029 6. BD ( 1)Mo 1 - P 11 /193. BD*( 1) C 24 - H 26 2.12 0.82 0.039 6. BD ( 1)Mo 1 - P 11 /195. BD*( 1) C 28 - H 29 2.12 0.82 0.039 6. BD ( 1)Mo 1 - P 11 /198. BD*( 1) C 32 - H 33 2.15 0.82 0.039 7. BD ( 1) C 2 - O 3 / 68. RY*( 1)Mo 1 0.68 12.06 0.081 7. BD ( 1) C 2 - O 3 / 77. RY*( 1) C 2 2.26 1.73 0.056 7. BD ( 1) C 2 - O 3 / 96. RY*( 4) C 6 0.62 2.64 0.036 7. BD ( 1) C 2 - O 3 /159. BD*( 1)Mo 1 - C 2 1.04 1.56 0.037 9. BD ( 3) C 2 - O 3 / 63. LP ( 3)Mo 1 1.66 0.28 0.035 10. BD ( 1) C 4 - O 5 / 68. RY*( 1)Mo 1 0.68 12.06 0.081 10. BD ( 1) C 4 - O 5 / 85. RY*( 1) C 4 2.26 1.73 0.056 10. BD ( 1) C 4 - O 5 /104. RY*( 4) C 8 0.61 2.63 0.036 10. BD ( 1) C 4 - O 5 /160. BD*( 1)Mo 1 - C 4 1.03 1.56 0.037 12. BD ( 3) C 4 - O 5 / 63. LP ( 3)Mo 1 1.68 0.28 0.036 13. BD ( 1) C 6 - O 7 / 68. RY*( 1)Mo 1 0.68 12.06 0.081 13. BD ( 1) C 6 - O 7 / 80. RY*( 4) C 2 0.62 2.64 0.036 13. BD ( 1) C 6 - O 7 / 93. RY*( 1) C 6 2.26 1.73 0.056 13. BD ( 1) C 6 - O 7 /161. BD*( 1)Mo 1 - C 6 1.04 1.56 0.037 15. BD ( 3) C 6 - O 7 / 63. LP ( 3)Mo 1 1.66 0.28 0.035 16. BD ( 1) C 8 - O 9 / 68. RY*( 1)Mo 1 0.68 12.06 0.081 16. BD ( 1) C 8 - O 9 / 88. RY*( 4) C 4 0.61 2.63 0.036 16. BD ( 1) C 8 - O 9 /101. RY*( 1) C 8 2.26 1.73 0.056 16. BD ( 1) C 8 - O 9 /162. BD*( 1)Mo 1 - C 8 1.03 1.56 0.037 18. BD ( 3) C 8 - O 9 / 63. LP ( 3)Mo 1 1.68 0.28 0.036 19. BD ( 1) P 10 - C 12 /178. BD*( 1) P 10 - C 16 0.58 0.72 0.018 19. BD ( 1) P 10 - C 12 /179. BD*( 1) P 10 - C 20 0.58 0.72 0.018 19. BD ( 1) P 10 - C 12 /186. BD*( 1) C 16 - H 17 1.36 0.99 0.033 19. BD ( 1) P 10 - C 12 /191. BD*( 1) C 20 - H 23 1.33 0.99 0.032 20. BD ( 1) P 10 - C 16 /177. BD*( 1) P 10 - C 12 0.57 0.72 0.018 20. BD ( 1) P 10 - C 16 /179. BD*( 1) P 10 - C 20 0.57 0.72 0.018 20. BD ( 1) P 10 - C 16 /184. BD*( 1) C 12 - H 14 1.36 0.98 0.033 20. BD ( 1) P 10 - C 16 /189. BD*( 1) C 20 - H 21 1.37 0.98 0.033 21. BD ( 1) P 10 - C 20 /177. BD*( 1) P 10 - C 12 0.58 0.72 0.018 21. BD ( 1) P 10 - C 20 /178. BD*( 1) P 10 - C 16 0.58 0.72 0.018 21. BD ( 1) P 10 - C 20 /185. BD*( 1) C 12 - H 15 1.33 0.99 0.032 21. BD ( 1) P 10 - C 20 /188. BD*( 1) C 16 - H 19 1.37 0.99 0.033 22. BD ( 1) P 11 - C 24 /181. BD*( 1) P 11 - C 28 0.58 0.72 0.018 22. BD ( 1) P 11 - C 24 /182. BD*( 1) P 11 - C 32 0.58 0.72 0.018 22. BD ( 1) P 11 - C 24 /197. BD*( 1) C 28 - H 31 1.33 0.99 0.032 22. BD ( 1) P 11 - C 24 /199. BD*( 1) C 32 - H 34 1.36 0.99 0.033 23. BD ( 1) P 11 - C 28 /180. BD*( 1) P 11 - C 24 0.58 0.72 0.018 23. BD ( 1) P 11 - C 28 /182. BD*( 1) P 11 - C 32 0.58 0.72 0.018 23. BD ( 1) P 11 - C 28 /194. BD*( 1) C 24 - H 27 1.33 0.99 0.032 23. BD ( 1) P 11 - C 28 /200. BD*( 1) C 32 - H 35 1.37 0.99 0.033 24. BD ( 1) P 11 - C 32 /180. BD*( 1) P 11 - C 24 0.57 0.72 0.018 24. BD ( 1) P 11 - C 32 /181. BD*( 1) P 11 - C 28 0.57 0.72 0.018 24. BD ( 1) P 11 - C 32 /192. BD*( 1) C 24 - H 25 1.36 0.98 0.033 24. BD ( 1) P 11 - C 32 /196. BD*( 1) C 28 - H 30 1.37 0.98 0.033 25. BD ( 1) C 12 - H 13 /163. BD*( 1)Mo 1 - P 10 1.08 0.96 0.029 26. BD ( 1) C 12 - H 14 /178. BD*( 1) P 10 - C 16 1.79 0.73 0.032 27. BD ( 1) C 12 - H 15 /179. BD*( 1) P 10 - C 20 1.89 0.73 0.033 28. BD ( 1) C 16 - H 17 /177. BD*( 1) P 10 - C 12 1.86 0.73 0.033 29. BD ( 1) C 16 - H 18 /163. BD*( 1)Mo 1 - P 10 1.06 0.96 0.029 30. BD ( 1) C 16 - H 19 /179. BD*( 1) P 10 - C 20 1.85 0.73 0.033 31. BD ( 1) C 20 - H 21 /178. BD*( 1) P 10 - C 16 1.78 0.73 0.032 32. BD ( 1) C 20 - H 22 /163. BD*( 1)Mo 1 - P 10 1.08 0.96 0.029 33. BD ( 1) C 20 - H 23 /177. BD*( 1) P 10 - C 12 1.90 0.73 0.033 34. BD ( 1) C 24 - H 25 /182. BD*( 1) P 11 - C 32 1.79 0.73 0.032 35. BD ( 1) C 24 - H 26 /164. BD*( 1)Mo 1 - P 11 1.08 0.96 0.029 36. BD ( 1) C 24 - H 27 /181. BD*( 1) P 11 - C 28 1.89 0.73 0.033 37. BD ( 1) C 28 - H 29 /164. BD*( 1)Mo 1 - P 11 1.08 0.96 0.029 38. BD ( 1) C 28 - H 30 /182. BD*( 1) P 11 - C 32 1.78 0.73 0.032 39. BD ( 1) C 28 - H 31 /180. BD*( 1) P 11 - C 24 1.90 0.73 0.033 40. BD ( 1) C 32 - H 33 /164. BD*( 1)Mo 1 - P 11 1.06 0.96 0.029 41. BD ( 1) C 32 - H 34 /180. BD*( 1) P 11 - C 24 1.86 0.73 0.033 42. BD ( 1) C 32 - H 35 /181. BD*( 1) P 11 - C 28 1.85 0.73 0.033 43. CR ( 1)Mo 1 / 68. RY*( 1)Mo 1 2.80 13.19 0.172 43. CR ( 1)Mo 1 / 77. RY*( 1) C 2 2.40 2.86 0.074 43. CR ( 1)Mo 1 / 80. RY*( 4) C 2 0.76 3.76 0.048 43. CR ( 1)Mo 1 / 85. RY*( 1) C 4 2.40 2.86 0.074 43. CR ( 1)Mo 1 / 88. RY*( 4) C 4 0.75 3.76 0.048 43. CR ( 1)Mo 1 / 93. RY*( 1) C 6 2.40 2.86 0.074 43. CR ( 1)Mo 1 / 96. RY*( 4) C 6 0.76 3.76 0.048 43. CR ( 1)Mo 1 /101. RY*( 1) C 8 2.40 2.86 0.074 43. CR ( 1)Mo 1 /104. RY*( 4) C 8 0.75 3.76 0.048 43. CR ( 1)Mo 1 /109. RY*( 1) P 10 0.71 4.47 0.050 43. CR ( 1)Mo 1 /113. RY*( 1) P 11 0.71 4.47 0.050 43. CR ( 1)Mo 1 /159. BD*( 1)Mo 1 - C 2 1.13 2.69 0.050 43. CR ( 1)Mo 1 /160. BD*( 1)Mo 1 - C 4 1.13 2.69 0.050 43. CR ( 1)Mo 1 /161. BD*( 1)Mo 1 - C 6 1.13 2.69 0.050 43. CR ( 1)Mo 1 /162. BD*( 1)Mo 1 - C 8 1.13 2.69 0.050 43. CR ( 1)Mo 1 /165. BD*( 1) C 2 - O 3 6.84 2.87 0.125 43. CR ( 1)Mo 1 /168. BD*( 1) C 4 - O 5 6.83 2.87 0.125 43. CR ( 1)Mo 1 /171. BD*( 1) C 6 - O 7 6.84 2.87 0.125 43. CR ( 1)Mo 1 /174. BD*( 1) C 8 - O 9 6.83 2.87 0.125 43. CR ( 1)Mo 1 /177. BD*( 1) P 10 - C 12 0.64 2.51 0.036 43. CR ( 1)Mo 1 /178. BD*( 1) P 10 - C 16 0.57 2.50 0.034 43. CR ( 1)Mo 1 /179. BD*( 1) P 10 - C 20 0.64 2.50 0.036 43. CR ( 1)Mo 1 /180. BD*( 1) P 11 - C 24 0.64 2.51 0.036 43. CR ( 1)Mo 1 /181. BD*( 1) P 11 - C 28 0.64 2.50 0.036 43. CR ( 1)Mo 1 /182. BD*( 1) P 11 - C 32 0.57 2.50 0.034 44. CR ( 2)Mo 1 /166. BD*( 2) C 2 - O 3 1.11 1.43 0.038 44. CR ( 2)Mo 1 /169. BD*( 2) C 4 - O 5 1.12 1.43 0.038 44. CR ( 2)Mo 1 /172. BD*( 2) C 6 - O 7 1.11 1.43 0.038 44. CR ( 2)Mo 1 /175. BD*( 2) C 8 - O 9 1.12 1.43 0.038 45. CR ( 3)Mo 1 /165. BD*( 1) C 2 - O 3 1.21 1.99 0.044 45. CR ( 3)Mo 1 /167. BD*( 3) C 2 - O 3 0.58 1.42 0.027 45. CR ( 3)Mo 1 /168. BD*( 1) C 4 - O 5 1.42 1.99 0.048 45. CR ( 3)Mo 1 /170. BD*( 3) C 4 - O 5 0.50 1.42 0.025 45. CR ( 3)Mo 1 /171. BD*( 1) C 6 - O 7 1.21 1.99 0.044 45. CR ( 3)Mo 1 /173. BD*( 3) C 6 - O 7 0.58 1.42 0.027 45. CR ( 3)Mo 1 /174. BD*( 1) C 8 - O 9 1.42 1.99 0.048 45. CR ( 3)Mo 1 /176. BD*( 3) C 8 - O 9 0.50 1.42 0.025 46. CR ( 4)Mo 1 /165. BD*( 1) C 2 - O 3 1.43 1.99 0.048 46. CR ( 4)Mo 1 /168. BD*( 1) C 4 - O 5 1.21 1.99 0.044 46. CR ( 4)Mo 1 /170. BD*( 3) C 4 - O 5 0.58 1.42 0.027 46. CR ( 4)Mo 1 /171. BD*( 1) C 6 - O 7 1.43 1.99 0.048 46. CR ( 4)Mo 1 /174. BD*( 1) C 8 - O 9 1.21 1.99 0.044 46. CR ( 4)Mo 1 /176. BD*( 3) C 8 - O 9 0.58 1.42 0.027 47. CR ( 1) C 2 / 84. RY*( 4) O 3 0.66 10.92 0.076 47. CR ( 1) C 2 /159. BD*( 1)Mo 1 - C 2 1.53 10.54 0.116 47. CR ( 1) C 2 /165. BD*( 1) C 2 - O 3 1.25 10.73 0.104 48. CR ( 1) O 3 / 77. RY*( 1) C 2 6.19 19.52 0.312 48. CR ( 1) O 3 /159. BD*( 1)Mo 1 - C 2 0.88 19.35 0.119 49. CR ( 1) C 4 / 92. RY*( 4) O 5 0.66 10.92 0.076 49. CR ( 1) C 4 /160. BD*( 1)Mo 1 - C 4 1.53 10.54 0.115 49. CR ( 1) C 4 /168. BD*( 1) C 4 - O 5 1.25 10.73 0.104 50. CR ( 1) O 5 / 85. RY*( 1) C 4 6.19 19.52 0.312 50. CR ( 1) O 5 /160. BD*( 1)Mo 1 - C 4 0.88 19.35 0.119 51. CR ( 1) C 6 /100. RY*( 4) O 7 0.66 10.92 0.076 51. CR ( 1) C 6 /161. BD*( 1)Mo 1 - C 6 1.53 10.54 0.116 51. CR ( 1) C 6 /171. BD*( 1) C 6 - O 7 1.25 10.73 0.104 52. CR ( 1) O 7 / 93. RY*( 1) C 6 6.19 19.52 0.312 52. CR ( 1) O 7 /161. BD*( 1)Mo 1 - C 6 0.88 19.35 0.119 53. CR ( 1) C 8 /108. RY*( 4) O 9 0.66 10.92 0.076 53. CR ( 1) C 8 /162. BD*( 1)Mo 1 - C 8 1.53 10.54 0.115 53. CR ( 1) C 8 /174. BD*( 1) C 8 - O 9 1.25 10.73 0.104 54. CR ( 1) O 9 /101. RY*( 1) C 8 6.19 19.52 0.312 54. CR ( 1) O 9 /162. BD*( 1)Mo 1 - C 8 0.88 19.35 0.119 55. CR ( 1) C 12 /111. RY*( 3) P 10 0.54 10.76 0.068 55. CR ( 1) C 12 /121. RY*( 1) H 13 0.75 10.93 0.081 55. CR ( 1) C 12 /122. RY*( 1) H 14 0.78 10.95 0.082 55. CR ( 1) C 12 /123. RY*( 1) H 15 0.78 10.94 0.083 56. CR ( 1) C 16 /110. RY*( 2) P 10 0.66 10.76 0.075 56. CR ( 1) C 16 /128. RY*( 1) H 17 0.79 10.96 0.083 56. CR ( 1) C 16 /129. RY*( 1) H 18 0.75 10.92 0.081 56. CR ( 1) C 16 /130. RY*( 1) H 19 0.79 10.96 0.083 57. CR ( 1) C 20 /135. RY*( 1) H 21 0.78 10.95 0.083 57. CR ( 1) C 20 /136. RY*( 1) H 22 0.75 10.93 0.081 57. CR ( 1) C 20 /137. RY*( 1) H 23 0.78 10.94 0.083 58. CR ( 1) C 24 /115. RY*( 3) P 11 0.54 10.76 0.068 58. CR ( 1) C 24 /142. RY*( 1) H 25 0.78 10.95 0.082 58. CR ( 1) C 24 /143. RY*( 1) H 26 0.75 10.93 0.081 58. CR ( 1) C 24 /144. RY*( 1) H 27 0.78 10.94 0.083 59. CR ( 1) C 28 /149. RY*( 1) H 29 0.75 10.93 0.081 59. CR ( 1) C 28 /150. RY*( 1) H 30 0.78 10.95 0.083 59. CR ( 1) C 28 /151. RY*( 1) H 31 0.78 10.94 0.083 60. CR ( 1) C 32 /114. RY*( 2) P 11 0.66 10.76 0.075 60. CR ( 1) C 32 /156. RY*( 1) H 33 0.75 10.92 0.081 60. CR ( 1) C 32 /157. RY*( 1) H 34 0.79 10.96 0.083 60. CR ( 1) C 32 /158. RY*( 1) H 35 0.79 10.96 0.083 61. LP ( 1)Mo 1 / 70. RY*( 3)Mo 1 0.58 0.71 0.021 61. LP ( 1)Mo 1 / 79. RY*( 3) C 2 1.06 0.65 0.027 61. LP ( 1)Mo 1 / 87. RY*( 3) C 4 0.83 0.66 0.024 61. LP ( 1)Mo 1 / 95. RY*( 3) C 6 1.06 0.65 0.027 61. LP ( 1)Mo 1 /103. RY*( 3) C 8 0.83 0.66 0.024 61. LP ( 1)Mo 1 /110. RY*( 2) P 10 0.69 0.84 0.024 61. LP ( 1)Mo 1 /114. RY*( 2) P 11 0.69 0.84 0.024 61. LP ( 1)Mo 1 /166. BD*( 2) C 2 - O 3 24.15 0.16 0.058 61. LP ( 1)Mo 1 /167. BD*( 3) C 2 - O 3 1.34 0.16 0.014 61. LP ( 1)Mo 1 /169. BD*( 2) C 4 - O 5 19.32 0.16 0.052 61. LP ( 1)Mo 1 /170. BD*( 3) C 4 - O 5 0.81 0.16 0.011 61. LP ( 1)Mo 1 /172. BD*( 2) C 6 - O 7 24.15 0.16 0.058 61. LP ( 1)Mo 1 /173. BD*( 3) C 6 - O 7 1.34 0.16 0.014 61. LP ( 1)Mo 1 /175. BD*( 2) C 8 - O 9 19.32 0.16 0.052 61. LP ( 1)Mo 1 /176. BD*( 3) C 8 - O 9 0.81 0.16 0.011 61. LP ( 1)Mo 1 /178. BD*( 1) P 10 - C 16 1.80 0.36 0.025 61. LP ( 1)Mo 1 /179. BD*( 1) P 10 - C 20 0.54 0.36 0.014 61. LP ( 1)Mo 1 /181. BD*( 1) P 11 - C 28 0.54 0.36 0.014 61. LP ( 1)Mo 1 /182. BD*( 1) P 11 - C 32 1.80 0.36 0.025 62. LP ( 2)Mo 1 / 79. RY*( 3) C 2 0.90 0.65 0.025 62. LP ( 2)Mo 1 / 87. RY*( 3) C 4 1.14 0.66 0.028 62. LP ( 2)Mo 1 / 95. RY*( 3) C 6 0.90 0.65 0.025 62. LP ( 2)Mo 1 /103. RY*( 3) C 8 1.14 0.66 0.028 62. LP ( 2)Mo 1 /111. RY*( 3) P 10 0.71 0.84 0.025 62. LP ( 2)Mo 1 /115. RY*( 3) P 11 0.71 0.84 0.025 62. LP ( 2)Mo 1 /166. BD*( 2) C 2 - O 3 18.86 0.16 0.051 62. LP ( 2)Mo 1 /167. BD*( 3) C 2 - O 3 1.26 0.16 0.014 62. LP ( 2)Mo 1 /169. BD*( 2) C 4 - O 5 24.26 0.16 0.058 62. LP ( 2)Mo 1 /170. BD*( 3) C 4 - O 5 1.29 0.16 0.014 62. LP ( 2)Mo 1 /172. BD*( 2) C 6 - O 7 18.86 0.16 0.051 62. LP ( 2)Mo 1 /173. BD*( 3) C 6 - O 7 1.26 0.16 0.014 62. LP ( 2)Mo 1 /175. BD*( 2) C 8 - O 9 24.26 0.16 0.058 62. LP ( 2)Mo 1 /176. BD*( 3) C 8 - O 9 1.29 0.16 0.014 62. LP ( 2)Mo 1 /177. BD*( 1) P 10 - C 12 1.46 0.36 0.023 62. LP ( 2)Mo 1 /179. BD*( 1) P 10 - C 20 1.33 0.36 0.022 62. LP ( 2)Mo 1 /180. BD*( 1) P 11 - C 24 1.46 0.36 0.023 62. LP ( 2)Mo 1 /181. BD*( 1) P 11 - C 28 1.33 0.36 0.022 63. LP ( 3)Mo 1 / 76. RY*( 9)Mo 1 1.42 0.75 0.035 63. LP ( 3)Mo 1 / 78. RY*( 2) C 2 1.78 0.58 0.034 63. LP ( 3)Mo 1 / 86. RY*( 2) C 4 1.82 0.58 0.034 63. LP ( 3)Mo 1 / 94. RY*( 2) C 6 1.78 0.58 0.034 63. LP ( 3)Mo 1 /102. RY*( 2) C 8 1.82 0.58 0.034 63. LP ( 3)Mo 1 /166. BD*( 2) C 2 - O 3 2.21 0.15 0.018 63. LP ( 3)Mo 1 /167. BD*( 3) C 2 - O 3 33.03 0.15 0.071 63. LP ( 3)Mo 1 /169. BD*( 2) C 4 - O 5 1.79 0.15 0.016 63. LP ( 3)Mo 1 /170. BD*( 3) C 4 - O 5 33.39 0.15 0.071 63. LP ( 3)Mo 1 /172. BD*( 2) C 6 - O 7 2.21 0.15 0.018 63. LP ( 3)Mo 1 /173. BD*( 3) C 6 - O 7 33.03 0.15 0.071 63. LP ( 3)Mo 1 /175. BD*( 2) C 8 - O 9 1.79 0.15 0.016 63. LP ( 3)Mo 1 /176. BD*( 3) C 8 - O 9 33.39 0.15 0.071 64. LP ( 1) O 3 / 77. RY*( 1) C 2 14.60 1.27 0.122 64. LP ( 1) O 3 /159. BD*( 1)Mo 1 - C 2 5.45 1.10 0.070 65. LP ( 1) O 5 / 85. RY*( 1) C 4 14.60 1.27 0.122 65. LP ( 1) O 5 /160. BD*( 1)Mo 1 - C 4 5.45 1.10 0.070 66. LP ( 1) O 7 / 93. RY*( 1) C 6 14.60 1.27 0.122 66. LP ( 1) O 7 /161. BD*( 1)Mo 1 - C 6 5.45 1.10 0.070 67. LP ( 1) O 9 /101. RY*( 1) C 8 14.60 1.27 0.122 67. LP ( 1) O 9 /162. BD*( 1)Mo 1 - C 8 5.45 1.10 0.070 166. BD*( 2) C 2 - O 3 / 78. RY*( 2) C 2 0.61 0.43 0.043 166. BD*( 2) C 2 - O 3 / 79. RY*( 3) C 2 0.91 0.50 0.056 166. BD*( 2) C 2 - O 3 / 81. RY*( 1) O 3 1.55 0.83 0.095 166. BD*( 2) C 2 - O 3 /163. BD*( 1)Mo 1 - P 10 0.95 0.43 0.046 166. BD*( 2) C 2 - O 3 /164. BD*( 1)Mo 1 - P 11 0.79 0.43 0.042 167. BD*( 3) C 2 - O 3 / 78. RY*( 2) C 2 0.66 0.43 0.052 167. BD*( 3) C 2 - O 3 / 82. RY*( 2) O 3 1.08 0.83 0.094 169. BD*( 2) C 4 - O 5 / 86. RY*( 2) C 4 0.53 0.43 0.040 169. BD*( 2) C 4 - O 5 / 87. RY*( 3) C 4 0.96 0.51 0.058 169. BD*( 2) C 4 - O 5 / 89. RY*( 1) O 5 1.59 0.83 0.096 169. BD*( 2) C 4 - O 5 /163. BD*( 1)Mo 1 - P 10 0.97 0.43 0.046 169. BD*( 2) C 4 - O 5 /164. BD*( 1)Mo 1 - P 11 0.79 0.43 0.042 170. BD*( 3) C 4 - O 5 / 86. RY*( 2) C 4 0.71 0.43 0.054 170. BD*( 3) C 4 - O 5 / 90. RY*( 2) O 5 1.09 0.83 0.095 172. BD*( 2) C 6 - O 7 / 94. RY*( 2) C 6 0.61 0.43 0.043 172. BD*( 2) C 6 - O 7 / 95. RY*( 3) C 6 0.91 0.50 0.056 172. BD*( 2) C 6 - O 7 / 97. RY*( 1) O 7 1.55 0.83 0.095 172. BD*( 2) C 6 - O 7 /163. BD*( 1)Mo 1 - P 10 0.79 0.43 0.042 172. BD*( 2) C 6 - O 7 /164. BD*( 1)Mo 1 - P 11 0.95 0.43 0.046 173. BD*( 3) C 6 - O 7 / 94. RY*( 2) C 6 0.66 0.43 0.052 173. BD*( 3) C 6 - O 7 / 98. RY*( 2) O 7 1.08 0.83 0.094 175. BD*( 2) C 8 - O 9 /102. RY*( 2) C 8 0.53 0.43 0.040 175. BD*( 2) C 8 - O 9 /103. RY*( 3) C 8 0.96 0.51 0.058 175. BD*( 2) C 8 - O 9 /105. RY*( 1) O 9 1.59 0.83 0.096 175. BD*( 2) C 8 - O 9 /163. BD*( 1)Mo 1 - P 10 0.79 0.43 0.042 175. BD*( 2) C 8 - O 9 /164. BD*( 1)Mo 1 - P 11 0.97 0.43 0.046 176. BD*( 3) C 8 - O 9 /102. RY*( 2) C 8 0.71 0.43 0.054 176. BD*( 3) C 8 - O 9 /106. RY*( 2) O 9 1.09 0.83 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H18O4P2Mo) 1. BD ( 1)Mo 1 - C 2 1.91449 -0.56030 161(g),162(g),160(g),164(g) 163(g),68(g),170(v),176(v) 83(v),93(v),80(g),165(g) 174(v),168(v),181(v),85(v) 101(v),159(g),178(v) 2. BD ( 1)Mo 1 - C 4 1.91449 -0.56030 162(g),161(g),159(g),164(g) 163(g),68(g),167(v),173(v) 91(v),101(v),88(g),168(g) 171(v),165(v),180(v),77(v) 93(v),160(g) 3. BD ( 1)Mo 1 - C 6 1.91449 -0.56030 159(g),160(g),162(g),163(g) 164(g),68(g),176(v),170(v) 99(v),77(v),96(g),171(g) 168(v),174(v),179(v),101(v) 85(v),161(g),182(v) 4. BD ( 1)Mo 1 - C 8 1.91449 -0.56030 160(g),159(g),161(g),163(g) 164(g),68(g),173(v),167(v) 107(v),85(v),104(g),174(g) 165(v),171(v),177(v),93(v) 77(v),162(g) 5. BD ( 1)Mo 1 - P 10 1.86045 -0.36108 164(g),163(g),162(g),161(g) 159(g),160(g),68(g),175(v) 172(v),169(v),166(v),187(v) 190(v),183(v),112(g),177(g) 179(g),178(g),88(v),80(v) 96(v),104(v),109(g),168(v) 165(v),171(v),174(v) 6. BD ( 1)Mo 1 - P 11 1.86045 -0.36108 163(g),164(g),160(g),159(g) 161(g),162(g),68(g),169(v) 166(v),175(v),172(v),198(v) 195(v),193(v),116(g),180(g) 181(g),182(g),104(v),96(v) 80(v),88(v),113(g),174(v) 171(v),165(v),168(v) 7. BD ( 1) C 2 - O 3 1.99788 -1.17378 77(g),159(g),68(v),96(r) 8. BD ( 2) C 2 - O 3 1.99489 -0.42298 9. BD ( 3) C 2 - O 3 1.99463 -0.42252 63(v) 10. BD ( 1) C 4 - O 5 1.99789 -1.17372 85(g),160(g),68(v),104(r) 11. BD ( 2) C 4 - O 5 1.99489 -0.42300 12. BD ( 3) C 4 - O 5 1.99464 -0.42252 63(v) 13. BD ( 1) C 6 - O 7 1.99788 -1.17378 93(g),161(g),68(v),80(r) 14. BD ( 2) C 6 - O 7 1.99489 -0.42298 15. BD ( 3) C 6 - O 7 1.99463 -0.42252 63(v) 16. BD ( 1) C 8 - O 9 1.99789 -1.17372 101(g),162(g),68(v),88(r) 17. BD ( 2) C 8 - O 9 1.99489 -0.42300 18. BD ( 3) C 8 - O 9 1.99464 -0.42252 63(v) 19. BD ( 1) P 10 - C 12 1.98109 -0.51807 186(v),191(v),179(g),178(g) 20. BD ( 1) P 10 - C 16 1.98110 -0.51702 189(v),184(v),177(g),179(g) 21. BD ( 1) P 10 - C 20 1.98109 -0.51796 188(v),185(v),177(g),178(g) 22. BD ( 1) P 11 - C 24 1.98109 -0.51807 199(v),197(v),181(g),182(g) 23. BD ( 1) P 11 - C 28 1.98109 -0.51796 200(v),194(v),180(g),182(g) 24. BD ( 1) P 11 - C 32 1.98110 -0.51702 196(v),192(v),180(g),181(g) 25. BD ( 1) C 12 - H 13 1.99304 -0.52604 163(v) 26. BD ( 1) C 12 - H 14 1.98981 -0.52216 178(v) 27. BD ( 1) C 12 - H 15 1.99006 -0.52214 179(v) 28. BD ( 1) C 16 - H 17 1.99002 -0.52178 177(v) 29. BD ( 1) C 16 - H 18 1.99323 -0.52565 163(v) 30. BD ( 1) C 16 - H 19 1.98999 -0.52178 179(v) 31. BD ( 1) C 20 - H 21 1.98981 -0.52214 178(v) 32. BD ( 1) C 20 - H 22 1.99305 -0.52600 163(v) 33. BD ( 1) C 20 - H 23 1.99009 -0.52209 177(v) 34. BD ( 1) C 24 - H 25 1.98981 -0.52216 182(v) 35. BD ( 1) C 24 - H 26 1.99304 -0.52604 164(v) 36. BD ( 1) C 24 - H 27 1.99006 -0.52214 181(v) 37. BD ( 1) C 28 - H 29 1.99305 -0.52600 164(v) 38. BD ( 1) C 28 - H 30 1.98981 -0.52214 182(v) 39. BD ( 1) C 28 - H 31 1.99009 -0.52209 180(v) 40. BD ( 1) C 32 - H 33 1.99323 -0.52565 164(v) 41. BD ( 1) C 32 - H 34 1.99002 -0.52178 180(v) 42. BD ( 1) C 32 - H 35 1.98999 -0.52178 181(v) 43. CR ( 1)Mo 1 1.97825 -2.29901 165(v),171(v),168(v),174(v) 68(g),77(v),93(v),85(v) 101(v),159(g),161(g),160(g) 162(g),80(v),96(v),88(v) 104(v),109(v),113(v),177(v) 180(v),179(v),181(v),178(v) 182(v) 44. CR ( 2)Mo 1 1.99402 -1.42502 169(v),175(v),166(v),172(v) 45. CR ( 3)Mo 1 1.99037 -1.41725 168(v),174(v),165(v),171(v) 167(v),173(v),170(v),176(v) 46. CR ( 4)Mo 1 1.99040 -1.41729 165(v),171(v),168(v),174(v) 170(v),176(v),167(v),173(v) 47. CR ( 1) C 2 1.99905 -10.15249 159(g),165(g),84(v) 48. CR ( 1) O 3 1.99983 -18.96087 77(v),159(v) 49. CR ( 1) C 4 1.99905 -10.15252 160(g),168(g),92(v) 50. CR ( 1) O 5 1.99983 -18.96088 85(v),160(v) 51. CR ( 1) C 6 1.99905 -10.15249 161(g),171(g),100(v) 52. CR ( 1) O 7 1.99983 -18.96087 93(v),161(v) 53. CR ( 1) C 8 1.99905 -10.15252 162(g),174(g),108(v) 54. CR ( 1) O 9 1.99983 -18.96088 101(v),162(v) 55. CR ( 1) C 12 1.99937 -10.07074 123(v),122(v),121(v),111(v) 56. CR ( 1) C 16 1.99937 -10.06993 128(v),130(v),129(v),110(v) 57. CR ( 1) C 20 1.99937 -10.07067 137(v),135(v),136(v) 58. CR ( 1) C 24 1.99937 -10.07074 144(v),142(v),143(v),115(v) 59. CR ( 1) C 28 1.99937 -10.07067 151(v),150(v),149(v) 60. CR ( 1) C 32 1.99937 -10.06993 157(v),158(v),156(v),114(v) 61. LP ( 1)Mo 1 1.55075 -0.15268 166(v),172(v),175(v),169(v) 178(v),182(v),173(v),167(v) 79(v),95(v),87(v),103(v) 170(v),176(v),110(v),114(v) 70(g),179(v),181(v) 62. LP ( 2)Mo 1 1.55031 -0.15257 169(v),175(v),172(v),166(v) 180(v),177(v),179(v),181(v) 176(v),170(v),167(v),173(v) 87(v),103(v),79(v),95(v) 111(v),115(v) 63. LP ( 3)Mo 1 1.42573 -0.14746 176(v),170(v),167(v),173(v) 166(v),172(v),102(v),86(v) 78(v),94(v),175(v),169(v) 76(g) 64. LP ( 1) O 3 1.97203 -0.70904 77(v),159(v) 65. LP ( 1) O 5 1.97204 -0.70907 85(v),160(v) 66. LP ( 1) O 7 1.97203 -0.70904 93(v),161(v) 67. LP ( 1) O 9 1.97204 -0.70907 101(v),162(v) 68. RY*( 1)Mo 1 0.00270 10.88686 69. RY*( 2)Mo 1 0.00158 0.62342 70. RY*( 3)Mo 1 0.00143 0.56106 71. RY*( 4)Mo 1 0.00125 0.16979 72. RY*( 5)Mo 1 0.00125 0.18212 73. RY*( 6)Mo 1 0.00108 0.68093 74. RY*( 7)Mo 1 0.00088 0.35667 75. RY*( 8)Mo 1 0.00042 0.77835 76. RY*( 9)Mo 1 0.00029 0.60509 77. RY*( 1) C 2 0.02074 0.55810 78. RY*( 2) C 2 0.00405 0.43630 79. RY*( 3) C 2 0.00356 0.50022 80. RY*( 4) C 2 0.00332 1.46400 81. RY*( 1) O 3 0.00121 0.83369 82. RY*( 2) O 3 0.00071 0.83784 83. RY*( 3) O 3 0.00031 2.08042 84. RY*( 4) O 3 0.00015 0.77199 85. RY*( 1) C 4 0.02074 0.55739 86. RY*( 2) C 4 0.00403 0.43363 87. RY*( 3) C 4 0.00357 0.50907 88. RY*( 4) C 4 0.00332 1.45880 89. RY*( 1) O 5 0.00121 0.83470 90. RY*( 2) O 5 0.00071 0.83782 91. RY*( 3) O 5 0.00031 2.07823 92. RY*( 4) O 5 0.00015 0.77240 93. RY*( 1) C 6 0.02074 0.55810 94. RY*( 2) C 6 0.00405 0.43630 95. RY*( 3) C 6 0.00356 0.50020 96. RY*( 4) C 6 0.00332 1.46401 97. RY*( 1) O 7 0.00121 0.83369 98. RY*( 2) O 7 0.00071 0.83784 99. RY*( 3) O 7 0.00031 2.08043 100. RY*( 4) O 7 0.00015 0.77199 101. RY*( 1) C 8 0.02074 0.55740 102. RY*( 2) C 8 0.00403 0.43363 103. RY*( 3) C 8 0.00357 0.50910 104. RY*( 4) C 8 0.00332 1.45879 105. RY*( 1) O 9 0.00121 0.83470 106. RY*( 2) O 9 0.00071 0.83782 107. RY*( 3) O 9 0.00031 2.07823 108. RY*( 4) O 9 0.00015 0.77240 109. RY*( 1) P 10 0.00255 2.16616 110. RY*( 2) P 10 0.00204 0.68716 111. RY*( 3) P 10 0.00198 0.69046 112. RY*( 4) P 10 0.00037 14.72853 113. RY*( 1) P 11 0.00255 2.16615 114. RY*( 2) P 11 0.00204 0.68716 115. RY*( 3) P 11 0.00198 0.69046 116. RY*( 4) P 11 0.00037 14.72853 117. RY*( 1) C 12 0.00301 0.56225 118. RY*( 2) C 12 0.00178 0.33631 119. RY*( 3) C 12 0.00105 0.51466 120. RY*( 4) C 12 0.00007 0.70309 121. RY*( 1) H 13 0.00137 0.86179 122. RY*( 1) H 14 0.00070 0.87541 123. RY*( 1) H 15 0.00065 0.86797 124. RY*( 1) C 16 0.00287 0.60235 125. RY*( 2) C 16 0.00175 0.34020 126. RY*( 3) C 16 0.00107 0.42530 127. RY*( 4) C 16 0.00007 0.71562 128. RY*( 1) H 17 0.00071 0.89037 129. RY*( 1) H 18 0.00137 0.84789 130. RY*( 1) H 19 0.00072 0.89129 131. RY*( 1) C 20 0.00299 0.56615 132. RY*( 2) C 20 0.00178 0.33666 133. RY*( 3) C 20 0.00105 0.50496 134. RY*( 4) C 20 0.00007 0.70489 135. RY*( 1) H 21 0.00070 0.87732 136. RY*( 1) H 22 0.00137 0.86044 137. RY*( 1) H 23 0.00065 0.86906 138. RY*( 1) C 24 0.00301 0.56226 139. RY*( 2) C 24 0.00178 0.33631 140. RY*( 3) C 24 0.00105 0.51463 141. RY*( 4) C 24 0.00007 0.70309 142. RY*( 1) H 25 0.00070 0.87542 143. RY*( 1) H 26 0.00137 0.86179 144. RY*( 1) H 27 0.00065 0.86797 145. RY*( 1) C 28 0.00299 0.56614 146. RY*( 2) C 28 0.00178 0.33666 147. RY*( 3) C 28 0.00105 0.50499 148. RY*( 4) C 28 0.00007 0.70489 149. RY*( 1) H 29 0.00137 0.86045 150. RY*( 1) H 30 0.00070 0.87731 151. RY*( 1) H 31 0.00065 0.86906 152. RY*( 1) C 32 0.00287 0.60235 153. RY*( 2) C 32 0.00175 0.34020 154. RY*( 3) C 32 0.00107 0.42530 155. RY*( 4) C 32 0.00007 0.71562 156. RY*( 1) H 33 0.00137 0.84789 157. RY*( 1) H 34 0.00071 0.89036 158. RY*( 1) H 35 0.00072 0.89131 159. BD*( 1)Mo 1 - C 2 0.07430 0.38673 160. BD*( 1)Mo 1 - C 4 0.07429 0.38675 161. BD*( 1)Mo 1 - C 6 0.07430 0.38673 162. BD*( 1)Mo 1 - C 8 0.07429 0.38675 163. BD*( 1)Mo 1 - P 10 0.08425 0.43618 164. BD*( 1)Mo 1 - P 11 0.08425 0.43618 165. BD*( 1) C 2 - O 3 0.01061 0.57375 166. BD*( 2) C 2 - O 3 0.22576 0.00300 172(r),169(r),176(r),81(g) 175(r),79(g),170(r),163(v) 78(g),164(v) 167. BD*( 3) C 2 - O 3 0.16129 0.00366 173(r),170(r),176(r),63(v) 175(r),82(g),78(g) 168. BD*( 1) C 4 - O 5 0.01061 0.57372 169. BD*( 2) C 4 - O 5 0.22684 0.00294 175(r),166(r),89(g),173(r) 172(r),87(g),163(v),167(r) 164(v),86(g) 170. BD*( 3) C 4 - O 5 0.16021 0.00376 176(r),167(r),173(r),63(v) 172(r),90(g),86(g),166(r) 171. BD*( 1) C 6 - O 7 0.01061 0.57375 172. BD*( 2) C 6 - O 7 0.22576 0.00301 166(r),175(r),170(r),97(g) 169(r),95(g),176(r),164(v) 94(g),163(v) 173. BD*( 3) C 6 - O 7 0.16129 0.00366 167(r),176(r),170(r),63(v) 169(r),98(g),94(g) 174. BD*( 1) C 8 - O 9 0.01061 0.57372 175. BD*( 2) C 8 - O 9 0.22684 0.00294 169(r),172(r),105(g),167(r) 166(r),103(g),164(v),173(r) 163(v),102(g) 176. BD*( 3) C 8 - O 9 0.16021 0.00376 170(r),173(r),167(r),63(v) 166(r),106(g),102(g),172(r) 177. BD*( 1) P 10 - C 12 0.03637 0.20599 178. BD*( 1) P 10 - C 16 0.03581 0.20529 179. BD*( 1) P 10 - C 20 0.03632 0.20590 180. BD*( 1) P 11 - C 24 0.03637 0.20599 181. BD*( 1) P 11 - C 28 0.03632 0.20590 182. BD*( 1) P 11 - C 32 0.03581 0.20529 183. BD*( 1) C 12 - H 13 0.00807 0.46214 184. BD*( 1) C 12 - H 14 0.00443 0.46736 185. BD*( 1) C 12 - H 15 0.00434 0.46743 186. BD*( 1) C 16 - H 17 0.00447 0.46859 187. BD*( 1) C 16 - H 18 0.00796 0.46178 188. BD*( 1) C 16 - H 19 0.00448 0.46859 189. BD*( 1) C 20 - H 21 0.00444 0.46748 190. BD*( 1) C 20 - H 22 0.00806 0.46206 191. BD*( 1) C 20 - H 23 0.00434 0.46752 192. BD*( 1) C 24 - H 25 0.00443 0.46737 193. BD*( 1) C 24 - H 26 0.00807 0.46214 194. BD*( 1) C 24 - H 27 0.00434 0.46743 195. BD*( 1) C 28 - H 29 0.00806 0.46206 196. BD*( 1) C 28 - H 30 0.00444 0.46747 197. BD*( 1) C 28 - H 31 0.00434 0.46752 198. BD*( 1) C 32 - H 33 0.00796 0.46178 199. BD*( 1) C 32 - H 34 0.00447 0.46859 200. BD*( 1) C 32 - H 35 0.00448 0.46859 ------------------------------- Total Lewis 179.41302 ( 98.5786%) Valence non-Lewis 2.37449 ( 1.3047%) Rydberg non-Lewis 0.21249 ( 0.1168%) ------------------------------- 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= 44639. 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 --- -6.8075 -5.8482 0.0005 0.0007 0.0009 6.8095 Low frequencies --- 10.1015 15.4321 45.8891 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 36.0128818 77.3929547 190.3263380 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 -- -5.8483 10.9173 45.8891 Red. masses -- 2.9253 3.6114 9.8649 Frc consts -- 0.0001 0.0003 0.0122 IR Inten -- 0.1477 0.0000 0.3985 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 0.01 0.03 2 6 0.00 0.00 0.02 0.02 0.05 -0.04 0.15 0.01 0.04 3 8 0.00 -0.01 0.02 0.03 0.08 -0.07 0.33 0.00 0.04 4 6 0.00 0.01 0.02 -0.01 -0.04 -0.05 -0.15 0.02 0.05 5 8 0.00 0.01 0.03 -0.02 -0.07 -0.08 -0.33 0.03 0.08 6 6 0.00 0.00 0.02 -0.02 -0.05 0.04 0.15 0.01 0.04 7 8 0.00 -0.01 0.02 -0.03 -0.08 0.07 0.33 0.00 0.04 8 6 0.00 0.01 0.02 0.01 0.04 0.05 -0.15 0.02 0.05 9 8 0.00 0.01 0.03 0.02 0.07 0.08 -0.33 0.03 0.08 10 15 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 11 15 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 12 6 -0.03 -0.14 -0.12 0.01 0.14 0.10 -0.07 0.02 -0.06 13 1 -0.02 -0.11 -0.12 0.01 0.11 0.09 -0.07 -0.01 -0.14 14 1 -0.04 -0.14 -0.23 0.03 0.14 0.21 -0.05 0.02 0.01 15 1 -0.03 -0.25 -0.07 0.01 0.24 0.05 -0.16 0.06 -0.05 16 6 0.00 -0.01 0.13 0.00 0.01 -0.15 -0.02 -0.01 -0.11 17 1 0.01 0.07 0.19 0.00 -0.06 -0.20 0.01 -0.03 -0.11 18 1 0.00 -0.01 0.11 0.00 0.01 -0.14 -0.02 -0.02 -0.15 19 1 -0.01 -0.09 0.18 0.00 0.09 -0.19 -0.06 0.01 -0.11 20 6 0.03 0.14 -0.10 -0.01 -0.14 0.08 0.09 -0.05 -0.06 21 1 0.03 0.15 -0.19 -0.01 -0.15 0.17 0.09 -0.06 -0.01 22 1 0.03 0.14 -0.12 -0.01 -0.14 0.09 0.08 -0.05 -0.14 23 1 0.05 0.23 -0.04 -0.03 -0.22 0.03 0.15 -0.08 -0.06 24 6 -0.03 -0.14 -0.12 -0.01 -0.14 -0.10 -0.07 0.02 -0.06 25 1 -0.04 -0.14 -0.23 -0.03 -0.14 -0.21 -0.05 0.02 0.01 26 1 -0.02 -0.11 -0.12 -0.01 -0.11 -0.09 -0.07 -0.01 -0.14 27 1 -0.03 -0.25 -0.07 -0.01 -0.24 -0.05 -0.16 0.06 -0.05 28 6 0.03 0.14 -0.10 0.01 0.14 -0.08 0.09 -0.05 -0.06 29 1 0.03 0.14 -0.12 0.01 0.14 -0.09 0.08 -0.05 -0.14 30 1 0.03 0.15 -0.19 0.01 0.15 -0.17 0.09 -0.06 -0.01 31 1 0.05 0.23 -0.04 0.03 0.22 -0.03 0.15 -0.08 -0.06 32 6 0.00 -0.01 0.13 0.00 -0.01 0.15 -0.02 -0.01 -0.11 33 1 0.00 -0.01 0.11 0.00 -0.01 0.14 -0.02 -0.02 -0.15 34 1 0.01 0.07 0.19 0.00 0.06 0.20 0.01 -0.03 -0.12 35 1 -0.01 -0.09 0.18 0.00 -0.09 0.19 -0.06 0.01 -0.11 4 5 6 A A A Frequencies -- 48.7153 50.8732 73.7029 Red. masses -- 5.4580 5.7452 8.7312 Frc consts -- 0.0076 0.0088 0.0279 IR Inten -- 3.4795 3.5159 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.04 0.02 0.00 -0.02 0.03 0.00 0.00 0.00 2 6 -0.03 0.06 0.00 -0.04 -0.08 0.09 0.15 0.01 -0.01 3 8 -0.06 0.09 -0.03 -0.10 -0.16 0.16 0.37 0.03 -0.01 4 6 0.04 0.09 0.07 0.03 0.00 0.05 0.09 0.01 0.01 5 8 0.09 0.15 0.13 0.07 0.02 0.08 0.22 0.03 0.03 6 6 -0.03 0.06 0.00 -0.04 -0.08 0.09 -0.15 -0.01 0.01 7 8 -0.06 0.09 -0.03 -0.10 -0.16 0.16 -0.37 -0.03 0.01 8 6 0.04 0.09 0.07 0.03 0.00 0.05 -0.09 -0.01 -0.01 9 8 0.09 0.15 0.13 0.07 0.02 0.08 -0.22 -0.04 -0.03 10 15 0.00 -0.07 -0.03 0.00 0.04 -0.06 0.00 0.06 0.01 11 15 0.00 -0.07 -0.03 0.00 0.04 -0.06 0.00 -0.06 -0.01 12 6 0.02 -0.10 -0.04 -0.10 0.11 -0.08 -0.02 0.10 0.03 13 1 0.02 -0.19 -0.08 -0.10 0.13 -0.14 -0.02 0.17 0.06 14 1 0.09 -0.08 -0.02 -0.13 0.10 -0.03 -0.09 0.08 0.01 15 1 -0.05 -0.07 -0.04 -0.14 0.13 -0.08 0.04 0.07 0.02 16 6 -0.12 -0.12 -0.08 0.06 0.07 -0.17 0.10 0.10 0.04 17 1 -0.14 -0.12 -0.08 0.12 0.03 -0.17 0.13 0.10 0.05 18 1 -0.11 -0.20 -0.10 0.05 0.11 -0.22 0.09 0.17 0.05 19 1 -0.18 -0.08 -0.08 0.02 0.09 -0.17 0.13 0.07 0.05 20 6 0.08 -0.15 -0.04 0.06 0.02 -0.09 -0.06 0.12 0.02 21 1 0.15 -0.13 -0.01 0.03 0.01 -0.05 -0.11 0.10 0.01 22 1 0.08 -0.21 -0.07 0.06 0.07 -0.16 -0.05 0.18 0.04 23 1 0.07 -0.14 -0.04 0.14 -0.01 -0.09 -0.04 0.11 0.02 24 6 0.02 -0.10 -0.04 -0.10 0.11 -0.08 0.02 -0.10 -0.03 25 1 0.09 -0.08 -0.02 -0.13 0.10 -0.03 0.09 -0.08 -0.01 26 1 0.02 -0.19 -0.08 -0.10 0.13 -0.14 0.02 -0.17 -0.06 27 1 -0.05 -0.07 -0.04 -0.14 0.13 -0.08 -0.04 -0.07 -0.02 28 6 0.08 -0.15 -0.04 0.06 0.02 -0.09 0.06 -0.12 -0.02 29 1 0.08 -0.21 -0.07 0.06 0.07 -0.16 0.05 -0.18 -0.04 30 1 0.15 -0.13 -0.01 0.03 0.01 -0.05 0.11 -0.10 -0.01 31 1 0.07 -0.14 -0.04 0.14 -0.01 -0.09 0.04 -0.11 -0.02 32 6 -0.12 -0.12 -0.08 0.06 0.07 -0.17 -0.10 -0.10 -0.04 33 1 -0.11 -0.20 -0.10 0.05 0.11 -0.22 -0.09 -0.17 -0.05 34 1 -0.14 -0.12 -0.08 0.12 0.03 -0.17 -0.13 -0.10 -0.05 35 1 -0.18 -0.08 -0.08 0.02 0.09 -0.17 -0.13 -0.07 -0.05 7 8 9 A A A Frequencies -- 74.6045 78.2118 79.8269 Red. masses -- 8.5549 12.3855 7.8692 Frc consts -- 0.0281 0.0446 0.0295 IR Inten -- 0.0000 1.3451 0.2640 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.10 -0.01 -0.01 0.01 -0.08 -0.07 2 6 0.09 -0.01 0.01 0.09 -0.02 0.00 0.01 -0.07 -0.10 3 8 0.22 -0.02 0.03 0.38 -0.04 0.03 0.00 -0.04 -0.13 4 6 -0.15 0.00 0.01 0.08 0.00 0.00 -0.01 0.04 0.07 5 8 -0.36 0.00 0.02 0.36 0.02 0.01 -0.04 0.22 0.27 6 6 -0.09 0.01 -0.01 0.09 -0.02 0.00 0.01 -0.07 -0.10 7 8 -0.22 0.02 -0.03 0.38 -0.04 0.03 0.00 -0.04 -0.13 8 6 0.15 0.00 -0.01 0.08 0.00 0.00 -0.01 0.04 0.07 9 8 0.36 0.00 -0.02 0.36 0.02 0.01 -0.04 0.22 0.27 10 15 0.00 -0.02 0.05 -0.11 0.01 -0.01 0.00 -0.02 -0.01 11 15 0.00 0.02 -0.05 -0.11 0.01 -0.01 0.00 -0.02 -0.01 12 6 0.08 -0.06 0.08 -0.11 0.02 0.00 0.02 0.04 0.04 13 1 0.08 -0.06 0.14 -0.11 0.04 0.02 0.02 0.14 0.11 14 1 0.09 -0.05 0.05 -0.14 0.01 -0.02 -0.07 0.02 0.01 15 1 0.13 -0.07 0.08 -0.09 0.00 0.00 0.12 0.01 0.02 16 6 -0.03 -0.03 0.15 -0.11 0.01 0.00 0.13 0.04 0.05 17 1 -0.08 0.00 0.15 -0.11 0.01 0.00 0.14 0.03 0.04 18 1 -0.02 -0.05 0.19 -0.11 0.02 0.02 0.12 0.13 0.10 19 1 0.01 -0.06 0.15 -0.09 0.01 0.00 0.21 0.01 0.04 20 6 -0.07 0.00 0.09 -0.15 0.02 0.01 -0.14 0.05 0.04 21 1 -0.06 0.00 0.06 -0.16 0.01 0.01 -0.21 0.03 0.01 22 1 -0.07 -0.03 0.16 -0.14 0.03 0.03 -0.13 0.12 0.11 23 1 -0.14 0.02 0.08 -0.15 0.01 0.00 -0.17 0.04 0.02 24 6 -0.08 0.06 -0.08 -0.11 0.02 0.00 0.02 0.04 0.04 25 1 -0.09 0.05 -0.05 -0.14 0.01 -0.02 -0.07 0.02 0.01 26 1 -0.08 0.06 -0.14 -0.11 0.04 0.02 0.02 0.14 0.11 27 1 -0.13 0.07 -0.08 -0.09 0.00 0.00 0.12 0.01 0.02 28 6 0.07 0.00 -0.09 -0.15 0.02 0.01 -0.14 0.05 0.04 29 1 0.07 0.03 -0.16 -0.14 0.03 0.03 -0.13 0.12 0.11 30 1 0.06 0.00 -0.06 -0.16 0.01 0.01 -0.21 0.03 0.01 31 1 0.14 -0.02 -0.08 -0.15 0.01 0.00 -0.17 0.04 0.02 32 6 0.03 0.03 -0.15 -0.11 0.01 0.00 0.13 0.04 0.05 33 1 0.02 0.05 -0.19 -0.11 0.02 0.02 0.12 0.13 0.10 34 1 0.08 0.00 -0.15 -0.11 0.01 0.00 0.14 0.03 0.04 35 1 -0.01 0.06 -0.15 -0.09 0.01 0.00 0.21 0.01 0.04 10 11 12 A A A Frequencies -- 80.9909 86.3763 142.4224 Red. masses -- 7.4991 15.4317 1.5655 Frc consts -- 0.0290 0.0678 0.0187 IR Inten -- 0.1409 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 -0.07 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.06 -0.03 -0.02 0.13 -0.12 -0.01 0.00 0.00 3 8 -0.01 0.25 -0.21 -0.05 0.34 -0.32 0.02 0.00 0.00 4 6 0.02 -0.10 0.07 -0.02 0.12 0.13 0.00 0.00 0.00 5 8 0.06 -0.12 0.04 -0.05 0.31 0.34 -0.01 0.00 0.00 6 6 -0.01 0.06 -0.03 0.02 -0.13 0.12 0.01 0.00 0.00 7 8 -0.01 0.25 -0.21 0.05 -0.34 0.32 -0.02 0.00 0.00 8 6 0.02 -0.10 0.07 0.02 -0.12 -0.13 0.00 0.00 0.00 9 8 0.06 -0.12 0.04 0.05 -0.31 -0.34 0.01 0.00 0.00 10 15 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 0.01 0.05 11 15 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.05 12 6 -0.16 0.05 -0.04 0.00 -0.01 0.00 -0.06 0.01 0.01 13 1 -0.15 0.11 -0.13 0.00 -0.01 0.00 -0.05 -0.22 -0.20 14 1 -0.22 0.03 -0.01 -0.01 -0.01 0.00 0.15 0.07 0.20 15 1 -0.22 0.05 -0.02 0.00 -0.02 0.00 -0.32 0.20 0.01 16 6 0.09 0.05 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.03 17 1 0.18 0.01 -0.05 0.00 -0.01 0.00 -0.07 -0.02 0.00 18 1 0.08 0.12 -0.13 0.00 -0.01 0.00 -0.02 -0.02 0.08 19 1 0.06 0.04 -0.05 0.00 -0.02 0.00 0.01 0.03 0.00 20 6 0.06 0.04 -0.05 0.00 -0.01 0.00 0.11 0.01 0.00 21 1 -0.02 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.04 0.11 22 1 0.05 0.12 -0.14 0.00 -0.01 0.00 0.10 0.13 -0.16 23 1 0.17 0.01 -0.03 0.00 -0.02 0.00 0.30 -0.09 0.00 24 6 -0.16 0.05 -0.04 0.00 0.01 0.00 0.06 -0.01 -0.01 25 1 -0.22 0.03 -0.01 0.01 0.01 0.00 -0.15 -0.07 -0.21 26 1 -0.15 0.11 -0.13 0.00 0.01 0.00 0.05 0.22 0.20 27 1 -0.22 0.05 -0.02 0.00 0.02 0.00 0.32 -0.20 -0.01 28 6 0.06 0.04 -0.05 0.00 0.01 0.00 -0.11 -0.01 0.00 29 1 0.05 0.12 -0.14 0.00 0.01 0.00 -0.10 -0.14 0.16 30 1 -0.02 0.02 -0.01 0.00 0.02 0.00 -0.01 0.04 -0.11 31 1 0.17 0.01 -0.03 0.00 0.02 0.00 -0.30 0.09 0.00 32 6 0.09 0.05 -0.06 0.00 0.01 0.00 0.02 0.00 -0.03 33 1 0.08 0.12 -0.13 0.00 0.01 0.00 0.02 0.02 -0.08 34 1 0.18 0.01 -0.05 0.00 0.01 0.00 0.07 0.02 0.00 35 1 0.06 0.04 -0.05 0.00 0.02 0.00 -0.01 -0.03 0.00 13 14 15 A A A Frequencies -- 148.8409 149.3796 154.1212 Red. masses -- 1.0424 2.6644 2.7910 Frc consts -- 0.0136 0.0350 0.0391 IR Inten -- 0.0312 0.0000 0.0000 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 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.01 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.08 -0.03 0.09 0.02 0.02 11 15 0.00 0.00 0.00 0.00 -0.08 0.03 -0.09 -0.02 -0.02 12 6 0.00 0.00 0.00 0.14 0.02 0.01 0.12 0.00 0.02 13 1 0.00 -0.26 -0.17 0.13 -0.18 0.02 0.11 0.12 0.14 14 1 0.24 0.07 0.21 0.33 0.07 0.07 0.01 -0.03 -0.09 15 1 -0.25 0.21 -0.01 0.08 0.13 -0.02 0.26 -0.11 0.03 16 6 0.00 0.00 0.03 -0.17 0.00 -0.01 0.10 0.02 0.00 17 1 -0.12 -0.04 -0.05 -0.31 0.02 -0.05 0.22 0.06 0.07 18 1 0.00 -0.01 0.17 -0.16 -0.13 0.08 0.10 0.04 -0.15 19 1 0.11 0.05 -0.04 -0.16 0.07 -0.05 -0.02 -0.04 0.07 20 6 0.01 0.02 -0.01 0.01 0.04 -0.02 0.18 -0.01 -0.01 21 1 -0.14 -0.04 0.10 0.14 0.08 -0.08 0.33 0.03 -0.06 22 1 0.01 0.19 -0.10 0.01 -0.10 0.03 0.18 -0.17 -0.03 23 1 0.17 -0.10 -0.02 -0.10 0.12 -0.01 0.13 0.07 0.02 24 6 0.00 0.00 0.00 -0.14 -0.02 -0.01 -0.12 0.00 -0.02 25 1 0.24 0.07 0.21 -0.33 -0.07 -0.07 -0.01 0.03 0.09 26 1 0.00 -0.26 -0.17 -0.13 0.18 -0.01 -0.11 -0.12 -0.14 27 1 -0.25 0.21 -0.01 -0.07 -0.13 0.02 -0.26 0.11 -0.03 28 6 0.01 0.02 -0.01 -0.01 -0.04 0.02 -0.18 0.01 0.01 29 1 0.01 0.19 -0.10 -0.01 0.10 -0.03 -0.18 0.17 0.03 30 1 -0.15 -0.04 0.10 -0.14 -0.08 0.08 -0.33 -0.03 0.06 31 1 0.17 -0.10 -0.02 0.09 -0.12 0.01 -0.13 -0.07 -0.02 32 6 0.00 0.00 0.03 0.17 0.00 0.01 -0.10 -0.02 0.00 33 1 0.00 -0.01 0.17 0.16 0.13 -0.08 -0.10 -0.04 0.15 34 1 -0.12 -0.04 -0.05 0.31 -0.02 0.05 -0.22 -0.06 -0.07 35 1 0.11 0.05 -0.04 0.16 -0.07 0.05 0.02 0.04 -0.07 16 17 18 A A A Frequencies -- 155.3729 175.1734 179.3262 Red. masses -- 1.8357 1.4051 2.1175 Frc consts -- 0.0261 0.0254 0.0401 IR Inten -- 0.0000 1.8882 2.8998 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 0.04 2 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.03 3 8 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.04 5 8 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.04 0.01 6 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.03 7 8 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.04 0.01 8 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.04 9 8 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.04 0.01 10 15 0.04 -0.02 -0.05 0.00 -0.03 0.00 0.00 0.01 -0.05 11 15 -0.04 0.02 0.05 0.00 -0.03 0.00 0.00 0.01 -0.05 12 6 0.11 -0.02 -0.01 -0.04 -0.04 -0.02 0.10 -0.03 -0.02 13 1 0.10 -0.22 -0.07 -0.04 0.14 0.05 0.09 -0.03 0.08 14 1 0.29 0.03 0.12 -0.20 -0.08 -0.16 0.10 -0.03 -0.10 15 1 -0.01 0.13 -0.04 0.08 -0.18 0.00 0.19 -0.07 -0.03 16 6 0.11 0.00 0.00 0.06 0.00 0.01 -0.01 0.00 -0.07 17 1 -0.02 -0.06 -0.10 0.05 -0.03 -0.02 -0.25 -0.12 -0.24 18 1 0.10 0.05 0.20 0.06 0.05 0.07 -0.01 -0.03 0.23 19 1 0.29 0.05 -0.09 0.14 0.01 -0.02 0.22 0.16 -0.23 20 6 -0.05 0.01 -0.02 -0.02 -0.04 0.02 -0.10 0.03 -0.02 21 1 -0.23 -0.05 0.07 -0.27 -0.14 0.22 -0.15 0.02 -0.05 22 1 -0.04 0.21 -0.04 -0.02 0.24 -0.10 -0.09 0.08 0.06 23 1 0.07 -0.11 -0.05 0.21 -0.26 -0.03 -0.14 0.03 -0.03 24 6 -0.11 0.02 0.01 -0.04 -0.04 -0.02 0.10 -0.03 -0.02 25 1 -0.29 -0.03 -0.12 -0.20 -0.08 -0.16 0.10 -0.03 -0.10 26 1 -0.10 0.22 0.07 -0.04 0.14 0.05 0.09 -0.03 0.08 27 1 0.01 -0.13 0.04 0.08 -0.18 0.00 0.19 -0.07 -0.03 28 6 0.05 -0.01 0.02 -0.02 -0.04 0.02 -0.10 0.03 -0.02 29 1 0.04 -0.21 0.04 -0.02 0.24 -0.10 -0.09 0.08 0.06 30 1 0.23 0.05 -0.07 -0.27 -0.14 0.22 -0.15 0.02 -0.05 31 1 -0.07 0.11 0.05 0.21 -0.26 -0.03 -0.14 0.03 -0.03 32 6 -0.11 0.00 0.00 0.06 0.00 0.01 -0.01 0.00 -0.07 33 1 -0.10 -0.05 -0.20 0.06 0.05 0.07 -0.01 -0.03 0.23 34 1 0.02 0.06 0.10 0.05 -0.03 -0.02 -0.25 -0.12 -0.24 35 1 -0.29 -0.05 0.09 0.14 0.01 -0.02 0.22 0.16 -0.23 19 20 21 A A A Frequencies -- 182.2219 189.5696 197.0811 Red. masses -- 1.1038 1.9921 1.1083 Frc consts -- 0.0216 0.0422 0.0254 IR Inten -- 0.0000 1.5853 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 10 15 0.00 0.02 0.01 0.00 -0.06 -0.02 0.00 -0.01 0.02 11 15 0.00 -0.02 -0.01 0.00 -0.06 -0.02 0.00 0.01 -0.02 12 6 0.01 -0.02 -0.01 -0.03 -0.03 -0.02 -0.03 -0.01 0.00 13 1 0.01 0.17 0.13 -0.03 -0.19 -0.17 -0.03 0.04 0.00 14 1 -0.16 -0.06 -0.19 0.12 0.02 0.14 -0.08 -0.02 -0.02 15 1 0.20 -0.20 0.01 -0.22 0.13 -0.03 -0.02 -0.04 0.02 16 6 -0.04 0.01 0.00 0.11 -0.01 -0.01 0.02 0.00 -0.02 17 1 -0.16 -0.04 -0.09 0.27 0.02 0.07 -0.23 -0.16 -0.22 18 1 -0.04 -0.03 0.14 0.10 0.10 -0.14 0.02 -0.01 0.30 19 1 0.06 0.08 -0.08 0.05 -0.10 0.06 0.27 0.17 -0.20 20 6 0.02 -0.01 0.01 -0.10 -0.02 0.01 0.02 0.02 0.00 21 1 -0.17 -0.09 0.20 -0.01 0.02 -0.13 0.17 0.08 -0.14 22 1 0.02 0.22 -0.13 -0.09 -0.14 0.17 0.02 -0.15 0.07 23 1 0.24 -0.20 -0.03 -0.29 0.09 0.01 -0.11 0.17 0.04 24 6 -0.01 0.02 0.01 -0.03 -0.03 -0.02 0.03 0.01 0.00 25 1 0.16 0.06 0.19 0.12 0.02 0.14 0.08 0.02 0.02 26 1 -0.01 -0.17 -0.13 -0.03 -0.19 -0.17 0.03 -0.04 0.00 27 1 -0.20 0.20 -0.01 -0.22 0.13 -0.03 0.02 0.04 -0.02 28 6 -0.02 0.01 -0.01 -0.10 -0.02 0.01 -0.02 -0.02 0.00 29 1 -0.02 -0.22 0.13 -0.09 -0.14 0.17 -0.02 0.15 -0.07 30 1 0.17 0.09 -0.19 -0.01 0.02 -0.13 -0.17 -0.08 0.14 31 1 -0.24 0.20 0.03 -0.29 0.09 0.01 0.11 -0.17 -0.04 32 6 0.04 -0.01 0.00 0.11 -0.01 -0.01 -0.02 0.00 0.02 33 1 0.04 0.03 -0.14 0.10 0.10 -0.14 -0.02 0.01 -0.30 34 1 0.16 0.04 0.09 0.27 0.02 0.07 0.23 0.16 0.22 35 1 -0.05 -0.08 0.08 0.05 -0.10 0.06 -0.27 -0.17 0.20 22 23 24 A A A Frequencies -- 200.1993 208.7759 243.4852 Red. masses -- 1.3963 4.2112 2.4461 Frc consts -- 0.0330 0.1081 0.0854 IR Inten -- 0.5559 0.1978 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 -0.02 -0.01 0.01 0.13 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.07 0.00 0.00 -0.02 0.00 0.00 3 8 0.01 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 -0.01 0.02 0.07 -0.01 0.01 -0.01 0.00 0.00 5 8 0.00 -0.02 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 6 6 -0.01 0.00 0.01 0.07 0.00 0.00 0.02 0.00 0.00 7 8 0.01 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 8 6 -0.01 -0.01 0.02 0.07 -0.01 0.01 0.01 0.00 0.00 9 8 0.00 -0.02 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.00 10 15 0.00 0.02 -0.03 -0.03 0.02 -0.01 0.00 0.07 0.02 11 15 0.00 0.02 -0.03 -0.03 0.02 -0.01 0.00 -0.07 -0.02 12 6 0.09 0.00 0.00 -0.10 0.03 -0.04 -0.01 -0.11 -0.10 13 1 0.08 -0.08 0.05 -0.09 0.07 -0.09 -0.01 -0.26 -0.21 14 1 0.16 0.02 0.01 -0.14 0.02 -0.03 0.14 -0.07 -0.21 15 1 0.10 0.04 -0.02 -0.13 0.02 -0.02 -0.17 -0.19 -0.02 16 6 -0.01 0.01 0.00 -0.16 -0.03 0.01 0.03 0.09 -0.03 17 1 0.23 0.15 0.19 -0.10 0.07 0.10 0.08 0.04 -0.05 18 1 -0.01 0.02 -0.31 -0.14 -0.14 -0.15 0.03 0.13 -0.06 19 1 -0.25 -0.15 0.17 -0.33 -0.08 0.10 0.03 0.12 -0.05 20 6 -0.02 0.00 -0.01 -0.13 0.01 0.03 -0.02 -0.07 0.11 21 1 -0.17 -0.06 0.12 -0.27 -0.04 0.11 0.08 -0.05 0.19 22 1 -0.02 0.17 -0.08 -0.12 0.16 0.07 -0.01 -0.18 0.19 23 1 0.12 -0.15 -0.05 -0.09 -0.10 -0.02 -0.14 -0.13 0.03 24 6 0.09 0.00 0.00 -0.10 0.03 -0.04 0.01 0.11 0.10 25 1 0.16 0.02 0.01 -0.14 0.02 -0.03 -0.14 0.07 0.21 26 1 0.08 -0.08 0.05 -0.09 0.07 -0.09 0.01 0.26 0.21 27 1 0.10 0.04 -0.02 -0.13 0.02 -0.02 0.17 0.19 0.02 28 6 -0.02 0.00 -0.01 -0.13 0.01 0.03 0.02 0.07 -0.11 29 1 -0.02 0.17 -0.08 -0.12 0.16 0.07 0.01 0.18 -0.19 30 1 -0.17 -0.06 0.12 -0.27 -0.04 0.11 -0.08 0.05 -0.19 31 1 0.12 -0.14 -0.05 -0.09 -0.10 -0.02 0.14 0.13 -0.03 32 6 -0.01 0.01 0.00 -0.16 -0.03 0.01 -0.03 -0.09 0.03 33 1 -0.01 0.02 -0.31 -0.14 -0.14 -0.15 -0.03 -0.13 0.06 34 1 0.23 0.15 0.19 -0.10 0.07 0.10 -0.08 -0.04 0.05 35 1 -0.25 -0.15 0.17 -0.33 -0.08 0.10 -0.03 -0.12 0.05 25 26 27 A A A Frequencies -- 248.3724 249.5599 253.6531 Red. masses -- 2.3897 2.6474 2.5859 Frc consts -- 0.0869 0.0971 0.0980 IR Inten -- 0.0000 2.7043 2.8755 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 2 6 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.02 3 8 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.00 4 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 -0.02 5 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 6 6 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.02 7 8 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.00 8 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 -0.02 9 8 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 10 15 -0.01 -0.02 0.07 0.00 0.09 0.03 0.00 -0.03 0.08 11 15 0.01 0.02 -0.07 0.00 0.09 0.03 0.00 -0.03 0.08 12 6 0.03 -0.08 0.05 0.00 -0.10 -0.10 0.01 -0.09 0.06 13 1 0.02 -0.15 0.07 0.00 -0.25 -0.21 0.00 -0.14 0.05 14 1 0.09 -0.06 0.01 0.15 -0.06 -0.22 0.06 -0.07 0.01 15 1 0.02 -0.10 0.06 -0.16 -0.20 -0.01 -0.02 -0.11 0.08 16 6 -0.01 -0.01 -0.15 0.01 0.10 -0.03 -0.01 -0.01 -0.15 17 1 0.15 -0.11 -0.17 0.05 0.06 -0.05 0.15 -0.13 -0.17 18 1 -0.01 0.00 -0.35 0.01 0.12 -0.06 -0.01 0.00 -0.34 19 1 -0.18 0.10 -0.15 -0.01 0.13 -0.04 -0.17 0.11 -0.16 20 6 -0.02 0.12 0.01 0.00 -0.07 0.11 -0.01 0.12 0.02 21 1 -0.15 0.10 -0.07 0.10 -0.05 0.21 -0.13 0.10 -0.07 22 1 -0.02 0.25 -0.03 0.00 -0.18 0.18 -0.01 0.25 -0.03 23 1 0.07 0.17 0.07 -0.12 -0.13 0.03 0.09 0.18 0.08 24 6 -0.03 0.08 -0.05 0.00 -0.10 -0.10 0.01 -0.09 0.06 25 1 -0.09 0.06 -0.01 0.15 -0.06 -0.22 0.06 -0.07 0.01 26 1 -0.02 0.15 -0.07 0.00 -0.25 -0.21 0.00 -0.14 0.05 27 1 -0.02 0.10 -0.06 -0.16 -0.20 -0.01 -0.02 -0.11 0.08 28 6 0.02 -0.12 -0.01 0.00 -0.07 0.11 -0.01 0.12 0.02 29 1 0.02 -0.25 0.03 0.00 -0.18 0.18 -0.01 0.24 -0.03 30 1 0.15 -0.10 0.07 0.10 -0.05 0.21 -0.13 0.10 -0.07 31 1 -0.07 -0.17 -0.07 -0.12 -0.13 0.03 0.09 0.18 0.08 32 6 0.01 0.01 0.15 0.01 0.10 -0.03 -0.01 -0.01 -0.15 33 1 0.01 0.00 0.35 0.01 0.12 -0.06 -0.01 0.00 -0.34 34 1 -0.15 0.11 0.17 0.05 0.06 -0.05 0.15 -0.13 -0.17 35 1 0.18 -0.10 0.15 -0.01 0.13 -0.04 -0.17 0.11 -0.16 28 29 30 A A A Frequencies -- 316.9290 320.2705 349.2702 Red. masses -- 3.2452 3.7123 12.6705 Frc consts -- 0.1920 0.2244 0.9107 IR Inten -- 0.0000 32.0767 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 -0.33 0.31 3 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 -0.15 4 6 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.31 0.33 5 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.14 -0.16 6 6 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 0.33 -0.31 7 8 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.16 0.15 8 6 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.31 -0.33 9 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.14 0.16 10 15 0.15 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 11 15 -0.15 0.00 0.00 0.16 0.00 0.00 0.01 0.00 0.00 12 6 -0.03 0.06 -0.09 -0.03 0.06 -0.09 0.00 0.00 0.00 13 1 -0.01 0.17 -0.26 0.00 0.17 -0.26 0.00 0.00 0.02 14 1 -0.14 0.03 -0.04 -0.13 0.03 -0.04 0.00 0.00 0.00 15 1 -0.15 0.03 -0.04 -0.14 0.03 -0.04 0.02 0.00 0.00 16 6 -0.04 -0.11 -0.01 -0.03 -0.11 -0.01 0.00 0.00 0.00 17 1 -0.13 -0.05 0.00 -0.13 -0.05 0.00 -0.01 0.00 0.00 18 1 -0.02 -0.31 -0.04 -0.01 -0.31 -0.04 0.00 0.01 0.03 19 1 -0.16 -0.05 0.00 -0.16 -0.05 0.00 0.02 0.00 0.00 20 6 -0.03 0.05 0.09 -0.03 0.05 0.10 0.00 0.00 -0.01 21 1 -0.16 0.02 0.05 -0.15 0.02 0.05 0.00 0.00 -0.01 22 1 -0.01 0.16 0.27 -0.01 0.16 0.28 0.00 -0.01 -0.01 23 1 -0.13 0.02 0.04 -0.13 0.03 0.05 0.00 0.00 -0.01 24 6 0.03 -0.06 0.09 -0.03 0.06 -0.09 0.00 0.00 0.00 25 1 0.14 -0.03 0.04 -0.13 0.03 -0.04 0.00 0.00 0.00 26 1 0.01 -0.17 0.26 0.00 0.17 -0.26 0.00 0.00 -0.02 27 1 0.15 -0.03 0.04 -0.14 0.03 -0.04 -0.02 0.00 0.00 28 6 0.03 -0.05 -0.09 -0.03 0.05 0.10 0.00 0.00 0.01 29 1 0.01 -0.16 -0.27 -0.01 0.16 0.27 0.00 0.01 0.01 30 1 0.16 -0.02 -0.05 -0.15 0.02 0.05 0.00 0.00 0.01 31 1 0.13 -0.02 -0.04 -0.13 0.03 0.05 0.00 0.00 0.01 32 6 0.04 0.11 0.01 -0.03 -0.11 -0.01 0.00 0.00 0.00 33 1 0.02 0.31 0.04 -0.01 -0.31 -0.04 0.00 -0.01 -0.03 34 1 0.13 0.05 0.00 -0.13 -0.05 0.00 0.01 0.00 0.00 35 1 0.16 0.05 0.00 -0.16 -0.05 0.00 -0.02 0.00 0.00 31 32 33 A A A Frequencies -- 427.8793 428.4757 428.8339 Red. masses -- 12.2005 17.7843 17.8392 Frc consts -- 1.3160 1.9237 1.9329 IR Inten -- 0.0000 43.0712 43.7774 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.06 0.22 -0.01 0.22 0.06 2 6 0.29 0.05 0.04 0.01 -0.33 -0.01 0.01 -0.13 -0.37 3 8 -0.10 0.03 0.05 0.00 -0.10 -0.24 0.01 -0.29 -0.23 4 6 0.54 -0.09 0.11 -0.02 0.37 -0.13 0.00 0.00 0.33 5 8 -0.17 -0.14 0.12 -0.01 0.23 -0.29 0.01 -0.23 0.09 6 6 -0.29 -0.05 -0.04 0.01 -0.33 0.00 0.00 -0.13 -0.37 7 8 0.10 -0.03 -0.05 0.00 -0.09 -0.23 0.01 -0.29 -0.23 8 6 -0.54 0.09 -0.11 -0.02 0.37 -0.13 0.01 -0.01 0.33 9 8 0.17 0.14 -0.12 -0.01 0.23 -0.29 0.01 -0.24 0.10 10 15 0.00 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 11 15 0.00 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 12 6 0.01 0.02 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 13 1 0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.01 0.00 14 1 0.04 0.02 -0.05 0.02 0.01 -0.02 -0.02 -0.01 0.02 15 1 0.02 0.00 -0.02 0.04 0.01 -0.02 0.00 0.01 0.00 16 6 -0.02 0.05 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 17 1 -0.04 0.06 0.01 0.00 0.03 0.02 0.03 -0.02 0.01 18 1 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 19 1 -0.04 0.04 0.01 -0.01 -0.02 0.01 0.03 -0.03 0.00 20 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 21 1 0.02 0.00 0.04 -0.01 -0.01 -0.01 -0.02 -0.01 -0.03 22 1 0.00 -0.02 0.02 -0.01 -0.01 0.01 -0.01 0.01 0.00 23 1 -0.01 -0.03 -0.01 -0.04 -0.01 -0.03 -0.02 0.01 0.00 24 6 -0.01 -0.02 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 25 1 -0.04 -0.02 0.05 0.02 0.01 -0.02 -0.02 -0.01 0.02 26 1 -0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.00 27 1 -0.02 0.00 0.02 0.04 0.01 -0.02 0.00 0.02 0.00 28 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 29 1 0.00 0.02 -0.02 -0.01 -0.01 0.01 -0.01 0.01 0.00 30 1 -0.02 0.00 -0.04 -0.01 -0.01 -0.01 -0.02 -0.01 -0.03 31 1 0.01 0.03 0.01 -0.04 -0.01 -0.03 -0.02 0.01 0.00 32 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 33 1 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 34 1 0.04 -0.06 -0.01 0.00 0.03 0.02 0.03 -0.02 0.01 35 1 0.04 -0.04 -0.01 -0.01 -0.02 0.01 0.03 -0.04 0.00 34 35 36 A A A Frequencies -- 428.8676 430.0814 436.6465 Red. masses -- 12.6037 12.9693 14.0099 Frc consts -- 1.3658 1.4134 1.5738 IR Inten -- 0.0021 0.0000 0.0000 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 0.53 -0.12 -0.14 0.28 0.17 0.19 0.05 0.23 0.24 3 8 -0.17 -0.15 -0.16 -0.10 0.18 0.20 -0.03 0.24 0.27 4 6 -0.13 0.13 -0.11 -0.35 -0.17 0.16 0.10 0.25 -0.22 5 8 0.04 0.14 -0.13 0.13 -0.18 0.16 -0.05 0.27 -0.25 6 6 -0.53 0.12 0.14 -0.28 -0.17 -0.19 -0.05 -0.23 -0.24 7 8 0.17 0.16 0.17 0.10 -0.18 -0.20 0.03 -0.24 -0.27 8 6 0.13 -0.13 0.10 0.35 0.17 -0.16 -0.10 -0.25 0.22 9 8 -0.04 -0.14 0.13 -0.13 0.18 -0.16 0.05 -0.27 0.25 10 15 0.00 0.01 0.02 0.00 0.00 0.02 0.01 0.01 0.00 11 15 0.00 -0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 12 6 -0.01 -0.01 0.01 -0.01 -0.02 0.03 0.00 0.01 -0.02 13 1 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.02 -0.03 14 1 0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.00 0.01 -0.02 15 1 -0.04 -0.04 0.03 -0.04 -0.03 0.04 -0.01 0.00 -0.01 16 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 -0.03 0.00 -0.02 0.02 -0.03 -0.01 -0.02 0.01 0.00 18 1 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 -0.03 -0.01 19 1 -0.01 0.06 -0.01 -0.01 0.02 -0.01 -0.02 0.00 0.00 20 6 0.02 0.02 0.03 0.01 0.02 0.03 0.00 0.01 0.01 21 1 0.04 0.02 0.04 0.00 0.02 0.01 -0.01 0.00 0.02 22 1 0.02 0.01 0.00 0.01 0.03 0.00 0.00 0.01 0.03 23 1 0.04 0.01 0.04 0.04 0.02 0.04 -0.01 0.00 0.00 24 6 0.01 0.01 -0.01 0.01 0.02 -0.03 0.00 -0.01 0.02 25 1 0.00 0.01 0.01 0.01 0.02 -0.02 0.00 -0.01 0.02 26 1 0.01 0.02 0.01 0.01 0.03 0.00 0.00 -0.02 0.03 27 1 0.04 0.04 -0.03 0.04 0.03 -0.04 0.01 0.00 0.01 28 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 29 1 -0.02 -0.01 0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.03 30 1 -0.03 -0.02 -0.04 0.00 -0.02 -0.01 0.01 0.00 -0.02 31 1 -0.04 -0.01 -0.04 -0.04 -0.02 -0.04 0.01 0.00 0.00 32 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 33 1 0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.03 0.01 34 1 0.02 0.00 0.02 -0.02 0.03 0.01 0.02 -0.01 0.00 35 1 0.01 -0.06 0.01 0.01 -0.02 0.01 0.02 0.00 0.00 37 38 39 A A A Frequencies -- 498.3852 555.8473 590.0198 Red. masses -- 12.2982 12.3744 14.0231 Frc consts -- 1.7998 2.2526 2.8763 IR Inten -- 0.0000 0.0236 57.5394 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.13 -0.07 2 6 -0.02 0.35 -0.33 0.47 0.03 -0.02 0.01 0.21 -0.10 3 8 0.00 -0.10 0.09 -0.16 -0.01 0.00 -0.01 0.00 0.10 4 6 -0.02 0.32 0.36 -0.47 -0.03 -0.01 -0.02 0.43 0.44 5 8 0.00 -0.09 -0.10 0.16 0.01 0.00 0.00 -0.11 -0.15 6 6 0.02 -0.35 0.33 0.47 0.03 -0.02 0.01 0.21 -0.10 7 8 0.00 0.10 -0.09 -0.16 -0.01 0.00 -0.01 0.00 0.10 8 6 0.02 -0.32 -0.36 -0.47 -0.03 -0.01 -0.02 0.43 0.44 9 8 0.00 0.09 0.10 0.16 0.01 0.00 0.00 -0.11 -0.15 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 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 17 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 0.03 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 19 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.04 0.01 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.03 21 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.02 0.04 22 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.03 24 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 26 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.03 29 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 30 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.02 0.04 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.03 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 33 1 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 34 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 0.03 -0.01 35 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.04 0.01 40 41 42 A A A Frequencies -- 590.1641 635.0785 636.3140 Red. masses -- 14.0384 4.9036 4.8602 Frc consts -- 2.8808 1.1652 1.1594 IR Inten -- 58.4921 21.9775 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.07 0.13 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.43 -0.43 -0.03 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.15 0.11 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.09 -0.21 -0.03 0.00 0.00 0.00 0.00 0.00 5 8 -0.01 0.10 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.43 -0.43 -0.03 0.00 0.00 0.00 0.00 0.00 7 8 0.01 -0.15 0.11 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.03 -0.09 -0.21 -0.03 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.10 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 11 15 0.00 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 12 6 0.02 0.02 -0.03 -0.07 -0.11 0.16 -0.07 -0.10 0.16 13 1 0.01 0.00 0.00 -0.06 -0.03 0.05 -0.06 -0.03 0.04 14 1 0.04 0.03 -0.03 -0.12 -0.12 0.16 -0.13 -0.12 0.16 15 1 0.04 0.02 -0.04 -0.12 -0.10 0.17 -0.12 -0.10 0.17 16 6 -0.01 0.02 0.00 -0.08 0.19 0.01 -0.07 0.19 0.01 17 1 -0.03 0.03 0.00 -0.12 0.20 0.00 -0.12 0.20 0.00 18 1 0.00 0.00 0.02 -0.06 0.06 0.00 -0.06 0.05 0.00 19 1 0.00 0.00 0.01 -0.12 0.20 0.03 -0.13 0.20 0.03 20 6 -0.01 -0.01 -0.02 -0.07 -0.08 -0.17 -0.07 -0.08 -0.17 21 1 -0.02 -0.01 -0.01 -0.12 -0.10 -0.17 -0.13 -0.10 -0.17 22 1 -0.01 -0.01 0.00 -0.06 -0.03 -0.05 -0.06 -0.02 -0.05 23 1 -0.03 -0.02 -0.03 -0.12 -0.08 -0.19 -0.12 -0.08 -0.19 24 6 0.02 0.02 -0.03 -0.07 -0.11 0.16 0.07 0.10 -0.16 25 1 0.04 0.03 -0.03 -0.12 -0.12 0.16 0.13 0.12 -0.16 26 1 0.01 0.00 0.00 -0.06 -0.03 0.05 0.06 0.03 -0.04 27 1 0.04 0.02 -0.04 -0.12 -0.10 0.17 0.12 0.10 -0.17 28 6 -0.01 -0.01 -0.02 -0.07 -0.08 -0.17 0.07 0.08 0.17 29 1 -0.01 -0.01 0.00 -0.06 -0.03 -0.05 0.06 0.02 0.05 30 1 -0.02 -0.01 -0.01 -0.12 -0.10 -0.17 0.13 0.10 0.17 31 1 -0.03 -0.02 -0.03 -0.12 -0.08 -0.19 0.12 0.08 0.19 32 6 -0.01 0.02 0.00 -0.08 0.19 0.01 0.07 -0.19 -0.01 33 1 0.00 0.00 0.02 -0.06 0.06 0.00 0.06 -0.05 0.00 34 1 -0.03 0.03 0.00 -0.12 0.20 0.00 0.12 -0.20 0.00 35 1 0.00 0.00 0.01 -0.12 0.20 0.03 0.13 -0.20 -0.03 43 44 45 A A A Frequencies -- 658.5267 696.1515 696.6771 Red. masses -- 14.0804 5.0456 5.0095 Frc consts -- 3.5976 1.4407 1.4325 IR Inten -- 142.7109 0.0000 13.5036 Atom AN X Y Z X Y Z X Y Z 1 42 0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.47 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 3 8 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.47 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 5 8 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.47 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 7 8 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 -0.47 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 9 8 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 15 -0.02 0.00 0.00 0.00 0.16 0.01 0.00 0.16 0.01 11 15 -0.02 0.00 0.00 0.00 -0.16 -0.01 0.00 0.16 0.01 12 6 0.01 0.01 -0.02 -0.06 -0.04 0.11 -0.06 -0.04 0.11 13 1 0.01 0.00 -0.01 -0.07 -0.12 0.09 -0.07 -0.12 0.09 14 1 0.01 0.01 -0.02 0.03 -0.01 -0.05 0.03 -0.01 -0.06 15 1 0.01 0.01 -0.02 -0.09 -0.15 0.17 -0.09 -0.15 0.17 16 6 0.01 -0.02 0.00 0.13 -0.24 -0.02 0.13 -0.23 -0.01 17 1 0.01 -0.02 0.00 0.06 -0.19 0.00 0.05 -0.18 0.00 18 1 0.01 -0.01 0.00 0.14 -0.29 -0.02 0.14 -0.30 -0.02 19 1 0.01 -0.01 0.00 0.06 -0.19 -0.02 0.06 -0.18 -0.02 20 6 0.01 0.01 0.02 -0.07 -0.03 -0.12 -0.07 -0.03 -0.12 21 1 0.01 0.01 0.02 0.02 -0.02 0.04 0.03 -0.02 0.05 22 1 0.01 0.00 0.01 -0.07 -0.11 -0.11 -0.07 -0.11 -0.11 23 1 0.01 0.01 0.02 -0.09 -0.12 -0.19 -0.09 -0.12 -0.19 24 6 0.01 0.01 -0.02 0.06 0.04 -0.11 -0.06 -0.04 0.11 25 1 0.01 0.01 -0.02 -0.03 0.01 0.05 0.03 -0.01 -0.06 26 1 0.01 0.00 -0.01 0.07 0.12 -0.09 -0.07 -0.12 0.09 27 1 0.01 0.01 -0.02 0.09 0.15 -0.17 -0.09 -0.15 0.17 28 6 0.01 0.01 0.02 0.07 0.03 0.12 -0.07 -0.03 -0.12 29 1 0.01 0.00 0.01 0.07 0.11 0.11 -0.07 -0.11 -0.11 30 1 0.01 0.01 0.02 -0.02 0.02 -0.04 0.03 -0.02 0.05 31 1 0.01 0.01 0.02 0.09 0.12 0.19 -0.09 -0.12 -0.19 32 6 0.01 -0.02 0.00 -0.13 0.24 0.02 0.13 -0.23 -0.01 33 1 0.01 -0.01 0.00 -0.14 0.29 0.02 0.14 -0.30 -0.02 34 1 0.01 -0.02 0.00 -0.06 0.19 0.00 0.05 -0.18 0.00 35 1 0.01 -0.01 0.00 -0.06 0.19 0.02 0.06 -0.18 -0.02 46 47 48 A A A Frequencies -- 697.3575 697.9142 863.1827 Red. masses -- 5.0547 5.0191 1.1590 Frc consts -- 1.4483 1.4404 0.5088 IR Inten -- 0.0000 14.0891 0.0433 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.01 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 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 15 0.00 -0.01 0.16 0.00 -0.01 0.16 0.00 0.00 0.00 11 15 0.00 0.01 -0.16 0.00 -0.01 0.16 0.00 0.00 0.00 12 6 0.11 0.13 -0.16 0.11 0.13 -0.16 0.00 0.04 0.03 13 1 0.12 0.12 -0.23 0.12 0.12 -0.23 0.00 -0.10 -0.07 14 1 0.09 0.12 -0.20 0.08 0.12 -0.20 0.10 0.07 -0.24 15 1 0.02 0.03 -0.09 0.01 0.02 -0.09 -0.10 -0.19 0.16 16 6 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.05 17 1 0.07 -0.14 -0.05 0.07 -0.14 -0.05 -0.10 0.23 0.09 18 1 0.00 0.01 -0.06 0.00 0.01 -0.06 0.00 -0.01 0.12 19 1 -0.07 0.15 -0.03 -0.07 0.15 -0.03 0.10 -0.24 0.06 20 6 -0.11 -0.10 -0.18 -0.11 -0.10 -0.17 0.00 -0.04 0.02 21 1 -0.09 -0.10 -0.22 -0.08 -0.09 -0.22 -0.10 -0.04 -0.25 22 1 -0.12 -0.08 -0.24 -0.12 -0.08 -0.24 0.00 0.10 -0.06 23 1 -0.01 -0.01 -0.09 -0.01 -0.01 -0.08 0.10 0.17 0.18 24 6 -0.11 -0.13 0.16 0.11 0.13 -0.16 0.00 0.04 0.03 25 1 -0.09 -0.12 0.20 0.08 0.12 -0.20 0.10 0.07 -0.25 26 1 -0.12 -0.12 0.23 0.12 0.12 -0.23 0.00 -0.10 -0.07 27 1 -0.02 -0.03 0.09 0.01 0.02 -0.09 -0.11 -0.20 0.17 28 6 0.11 0.10 0.18 -0.11 -0.10 -0.17 0.00 -0.04 0.02 29 1 0.12 0.08 0.24 -0.12 -0.08 -0.24 0.00 0.11 -0.06 30 1 0.09 0.10 0.22 -0.08 -0.09 -0.22 -0.10 -0.04 -0.26 31 1 0.01 0.01 0.09 -0.01 -0.01 -0.08 0.11 0.18 0.19 32 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.05 33 1 0.00 -0.01 0.06 0.00 0.01 -0.06 0.00 -0.01 0.12 34 1 -0.07 0.14 0.05 0.07 -0.14 -0.05 -0.10 0.24 0.09 35 1 0.07 -0.15 0.03 -0.07 0.15 -0.03 0.10 -0.25 0.06 49 50 51 A A A Frequencies -- 863.2466 915.4970 917.1294 Red. masses -- 1.1591 1.2226 1.2220 Frc consts -- 0.5089 0.6037 0.6056 IR Inten -- 0.0000 0.0000 0.0000 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 -0.01 0.02 0.00 0.02 0.01 11 15 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.01 12 6 0.00 -0.04 -0.03 -0.06 0.02 -0.03 0.02 -0.02 0.00 13 1 0.00 0.10 0.07 -0.10 -0.20 0.33 0.03 0.11 -0.08 14 1 -0.10 -0.07 0.25 0.19 0.09 -0.06 -0.10 -0.06 0.12 15 1 0.11 0.20 -0.17 0.21 0.06 -0.14 -0.03 0.06 -0.02 16 6 0.00 0.00 0.05 0.01 0.01 -0.02 -0.06 -0.04 -0.01 17 1 0.10 -0.24 -0.09 -0.08 0.12 0.03 0.19 -0.11 0.03 18 1 0.00 0.01 -0.12 0.02 -0.09 0.05 -0.10 0.40 0.04 19 1 -0.10 0.25 -0.06 0.00 -0.07 0.03 0.21 -0.14 -0.03 20 6 0.00 0.04 -0.02 0.04 0.00 -0.03 0.04 -0.02 -0.02 21 1 0.10 0.04 0.26 -0.13 -0.06 -0.02 -0.17 -0.07 -0.14 22 1 0.00 -0.11 0.06 0.07 0.10 0.29 0.07 0.16 0.23 23 1 -0.11 -0.18 -0.19 -0.18 -0.06 -0.14 -0.11 0.03 -0.03 24 6 0.00 0.04 0.03 0.06 -0.02 0.03 -0.02 0.02 0.00 25 1 0.10 0.07 -0.24 -0.19 -0.09 0.06 0.10 0.06 -0.12 26 1 0.00 -0.10 -0.07 0.10 0.20 -0.33 -0.03 -0.11 0.08 27 1 -0.10 -0.19 0.16 -0.21 -0.06 0.14 0.03 -0.06 0.02 28 6 0.00 -0.04 0.02 -0.04 0.00 0.03 -0.04 0.02 0.02 29 1 0.00 0.10 -0.06 -0.07 -0.10 -0.29 -0.07 -0.16 -0.23 30 1 -0.10 -0.04 -0.25 0.13 0.06 0.02 0.17 0.07 0.14 31 1 0.10 0.17 0.18 0.18 0.06 0.14 0.11 -0.03 0.03 32 6 0.00 0.00 -0.05 -0.01 -0.01 0.02 0.06 0.04 0.01 33 1 0.00 -0.01 0.12 -0.02 0.09 -0.05 0.10 -0.40 -0.04 34 1 -0.10 0.23 0.09 0.08 -0.12 -0.03 -0.19 0.11 -0.03 35 1 0.10 -0.24 0.06 0.00 0.07 -0.03 -0.21 0.14 0.03 52 53 54 A A A Frequencies -- 919.5395 921.1841 1009.7684 Red. masses -- 1.2310 1.2306 1.3448 Frc consts -- 0.6132 0.6152 0.8079 IR Inten -- 9.6213 9.8098 36.0898 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 0.01 -0.02 0.00 0.02 0.01 0.00 0.03 0.00 11 15 0.00 0.01 -0.02 0.00 0.02 0.01 0.00 0.03 0.00 12 6 0.06 -0.02 0.03 0.02 -0.02 0.00 -0.02 -0.06 -0.04 13 1 0.10 0.20 -0.33 0.03 0.11 -0.08 -0.02 0.07 0.14 14 1 -0.19 -0.09 0.06 -0.10 -0.06 0.11 -0.08 -0.08 0.27 15 1 -0.21 -0.06 0.14 -0.03 0.05 -0.02 0.15 0.23 -0.22 16 6 -0.01 -0.01 0.02 -0.06 -0.04 -0.01 0.03 0.01 0.00 17 1 0.08 -0.11 -0.03 0.19 -0.11 0.03 -0.05 0.04 0.00 18 1 -0.02 0.09 -0.05 -0.10 0.40 0.04 0.04 -0.13 0.00 19 1 0.01 0.06 -0.03 0.21 -0.14 -0.03 -0.05 0.03 0.01 20 6 -0.04 0.00 0.03 0.04 -0.02 -0.02 -0.02 -0.06 0.04 21 1 0.14 0.06 0.02 -0.17 -0.07 -0.14 -0.07 -0.04 -0.27 22 1 -0.07 -0.11 -0.29 0.07 0.16 0.23 -0.03 0.09 -0.13 23 1 0.18 0.06 0.14 -0.11 0.03 -0.04 0.14 0.20 0.24 24 6 0.06 -0.02 0.03 0.02 -0.02 0.00 -0.02 -0.06 -0.04 25 1 -0.19 -0.09 0.06 -0.10 -0.06 0.11 -0.08 -0.08 0.27 26 1 0.10 0.20 -0.33 0.03 0.11 -0.08 -0.02 0.07 0.14 27 1 -0.21 -0.06 0.14 -0.03 0.05 -0.02 0.15 0.23 -0.22 28 6 -0.04 0.00 0.03 0.04 -0.02 -0.02 -0.02 -0.06 0.04 29 1 -0.07 -0.11 -0.29 0.07 0.16 0.23 -0.03 0.09 -0.14 30 1 0.14 0.06 0.02 -0.17 -0.07 -0.14 -0.07 -0.04 -0.27 31 1 0.18 0.06 0.14 -0.11 0.03 -0.04 0.15 0.20 0.25 32 6 -0.01 -0.01 0.02 -0.06 -0.04 -0.01 0.03 0.01 0.00 33 1 -0.02 0.09 -0.05 -0.10 0.40 0.04 0.04 -0.13 0.00 34 1 0.08 -0.11 -0.03 0.19 -0.11 0.03 -0.05 0.04 0.00 35 1 0.01 0.06 -0.03 0.21 -0.14 -0.03 -0.05 0.03 0.01 55 56 57 A A A Frequencies -- 1009.9647 1011.4641 1011.6306 Red. masses -- 1.3427 1.3441 1.3421 Frc consts -- 0.8070 0.8102 0.8092 IR Inten -- 0.0009 35.1910 0.0001 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 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 11 15 0.00 0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.03 12 6 0.01 0.06 0.04 0.03 -0.04 -0.02 -0.03 0.04 0.02 13 1 0.02 -0.08 -0.14 0.04 0.13 -0.06 -0.04 -0.13 0.06 14 1 0.08 0.08 -0.27 -0.12 -0.08 0.18 0.11 0.08 -0.18 15 1 -0.14 -0.23 0.22 0.01 0.11 -0.07 -0.01 -0.11 0.07 16 6 -0.03 -0.01 0.00 0.00 0.01 -0.09 0.00 -0.01 0.09 17 1 0.06 -0.05 0.00 -0.13 0.33 0.11 0.13 -0.33 -0.11 18 1 -0.04 0.14 0.01 0.00 -0.02 0.16 0.00 0.01 -0.16 19 1 0.06 -0.03 -0.01 0.12 -0.34 0.07 -0.13 0.34 -0.07 20 6 0.02 0.06 -0.04 -0.02 0.04 -0.02 0.02 -0.04 0.02 21 1 0.08 0.04 0.27 0.11 0.05 0.19 -0.11 -0.05 -0.20 22 1 0.02 -0.09 0.13 -0.03 -0.12 -0.05 0.03 0.12 0.06 23 1 -0.14 -0.20 -0.24 -0.02 -0.11 -0.10 0.02 0.11 0.10 24 6 -0.01 -0.06 -0.04 0.03 -0.04 -0.02 0.03 -0.04 -0.02 25 1 -0.08 -0.08 0.27 -0.12 -0.08 0.18 -0.11 -0.08 0.18 26 1 -0.02 0.08 0.14 0.04 0.13 -0.06 0.04 0.13 -0.06 27 1 0.14 0.23 -0.22 0.01 0.11 -0.07 0.01 0.11 -0.07 28 6 -0.02 -0.06 0.04 -0.02 0.04 -0.02 -0.02 0.04 -0.02 29 1 -0.02 0.09 -0.13 -0.03 -0.12 -0.05 -0.03 -0.12 -0.06 30 1 -0.08 -0.04 -0.27 0.11 0.05 0.19 0.11 0.05 0.20 31 1 0.14 0.20 0.24 -0.02 -0.11 -0.10 -0.02 -0.11 -0.10 32 6 0.03 0.01 0.00 0.00 0.01 -0.09 0.00 0.01 -0.09 33 1 0.04 -0.14 -0.01 0.00 -0.02 0.16 0.00 -0.01 0.16 34 1 -0.06 0.05 0.00 -0.13 0.33 0.11 -0.13 0.33 0.11 35 1 -0.06 0.03 0.01 0.12 -0.34 0.07 0.12 -0.34 0.07 58 59 60 A A A Frequencies -- 1017.8407 1026.2584 1365.1828 Red. masses -- 1.3930 1.4040 1.1717 Frc consts -- 0.8503 0.8713 1.2866 IR Inten -- 391.0463 0.0000 59.1023 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 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 11 15 0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 12 6 -0.06 0.02 -0.02 0.06 -0.01 0.02 -0.03 -0.03 0.05 13 1 -0.08 -0.16 0.24 0.08 0.16 -0.24 0.02 0.16 -0.25 14 1 0.15 0.07 -0.06 -0.15 -0.07 0.06 0.17 0.04 -0.25 15 1 0.15 0.02 -0.09 -0.15 -0.02 0.09 0.18 0.21 -0.14 16 6 -0.06 -0.03 -0.01 0.06 0.03 0.00 0.00 -0.01 0.00 17 1 0.15 -0.08 0.03 -0.15 0.09 -0.03 -0.03 0.03 0.01 18 1 -0.09 0.31 0.03 0.08 -0.31 -0.02 0.00 0.03 -0.01 19 1 0.16 -0.10 -0.03 -0.16 0.09 0.03 -0.01 0.03 -0.01 20 6 -0.06 0.02 0.02 0.06 -0.01 -0.02 0.03 0.02 0.05 21 1 0.16 0.07 0.09 -0.16 -0.07 -0.07 -0.15 -0.01 -0.22 22 1 -0.08 -0.14 -0.26 0.08 0.13 0.27 -0.02 -0.11 -0.24 23 1 0.15 0.00 0.08 -0.15 -0.01 -0.09 -0.16 -0.17 -0.14 24 6 -0.06 0.02 -0.02 -0.06 0.01 -0.02 -0.03 -0.03 0.05 25 1 0.15 0.07 -0.06 0.15 0.07 -0.06 0.17 0.04 -0.25 26 1 -0.08 -0.16 0.24 -0.08 -0.16 0.24 0.02 0.16 -0.25 27 1 0.15 0.02 -0.09 0.15 0.02 -0.09 0.18 0.21 -0.14 28 6 -0.06 0.02 0.02 -0.06 0.01 0.02 0.03 0.02 0.05 29 1 -0.08 -0.14 -0.26 -0.08 -0.13 -0.27 -0.02 -0.11 -0.24 30 1 0.16 0.07 0.09 0.16 0.07 0.07 -0.15 -0.01 -0.22 31 1 0.15 0.00 0.08 0.15 0.01 0.09 -0.16 -0.17 -0.15 32 6 -0.06 -0.03 -0.01 -0.06 -0.03 0.00 0.00 -0.01 0.00 33 1 -0.09 0.31 0.03 -0.08 0.31 0.02 0.00 0.03 -0.01 34 1 0.15 -0.08 0.03 0.15 -0.09 0.03 -0.03 0.03 0.01 35 1 0.16 -0.10 -0.03 0.16 -0.09 -0.03 -0.01 0.03 -0.01 61 62 63 A A A Frequencies -- 1365.4235 1367.0223 1367.3006 Red. masses -- 1.1712 1.1716 1.1709 Frc consts -- 1.2865 1.2899 1.2898 IR Inten -- 0.0005 60.6768 0.0007 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 -0.03 0.05 0.01 0.02 -0.02 -0.01 -0.02 0.02 13 1 0.02 0.16 -0.25 -0.01 -0.09 0.11 0.01 0.09 -0.11 14 1 0.17 0.04 -0.25 -0.09 -0.02 0.12 0.09 0.02 -0.12 15 1 0.18 0.21 -0.14 -0.08 -0.10 0.07 0.08 0.10 -0.07 16 6 0.00 -0.01 0.00 -0.03 0.06 0.00 0.03 -0.06 0.00 17 1 -0.03 0.02 0.01 0.19 -0.24 -0.12 -0.19 0.24 0.12 18 1 0.00 0.03 -0.01 0.02 -0.30 -0.02 -0.02 0.31 0.02 19 1 -0.01 0.03 -0.01 0.18 -0.25 0.09 -0.19 0.25 -0.09 20 6 0.03 0.02 0.05 0.02 0.02 0.03 -0.02 -0.02 -0.03 21 1 -0.15 -0.01 -0.22 -0.12 -0.01 -0.17 0.12 0.01 0.17 22 1 -0.02 -0.11 -0.24 -0.01 -0.10 -0.18 0.01 0.10 0.18 23 1 -0.16 -0.17 -0.15 -0.11 -0.13 -0.11 0.11 0.13 0.11 24 6 0.03 0.03 -0.05 0.01 0.02 -0.02 0.01 0.02 -0.02 25 1 -0.17 -0.04 0.25 -0.09 -0.02 0.12 -0.09 -0.02 0.12 26 1 -0.02 -0.16 0.25 -0.01 -0.09 0.11 -0.01 -0.09 0.11 27 1 -0.18 -0.21 0.14 -0.08 -0.10 0.07 -0.08 -0.10 0.07 28 6 -0.03 -0.02 -0.05 0.02 0.02 0.03 0.02 0.02 0.03 29 1 0.02 0.11 0.24 -0.01 -0.10 -0.18 -0.01 -0.10 -0.18 30 1 0.15 0.01 0.22 -0.12 -0.01 -0.17 -0.12 -0.01 -0.17 31 1 0.16 0.17 0.14 -0.11 -0.13 -0.11 -0.11 -0.13 -0.11 32 6 0.00 0.01 0.00 -0.03 0.06 0.00 -0.03 0.06 0.00 33 1 0.00 -0.03 0.01 0.02 -0.31 -0.02 0.02 -0.30 -0.02 34 1 0.02 -0.02 -0.01 0.19 -0.24 -0.12 0.19 -0.24 -0.12 35 1 0.01 -0.03 0.01 0.19 -0.25 0.09 0.18 -0.25 0.09 64 65 66 A A A Frequencies -- 1389.5106 1389.5822 1483.0503 Red. masses -- 1.1662 1.1664 1.0543 Frc consts -- 1.3267 1.3270 1.3662 IR Inten -- 17.7238 0.0034 0.0002 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 -0.02 0.03 0.02 0.02 -0.04 0.00 -0.02 -0.01 13 1 0.01 0.12 -0.18 -0.01 -0.12 0.19 0.00 0.25 0.17 14 1 0.13 0.03 -0.18 -0.13 -0.03 0.19 0.18 0.04 -0.02 15 1 0.13 0.16 -0.10 -0.13 -0.16 0.11 -0.19 0.01 0.04 16 6 -0.02 0.05 0.00 0.02 -0.05 0.00 0.00 0.00 0.02 17 1 0.14 -0.18 -0.09 -0.15 0.19 0.09 -0.18 0.03 -0.03 18 1 0.01 -0.24 -0.01 -0.01 0.24 0.01 0.00 0.02 -0.27 19 1 0.14 -0.19 0.07 -0.15 0.20 -0.07 0.17 -0.03 -0.02 20 6 -0.02 -0.02 -0.04 0.02 0.02 0.04 0.00 0.03 -0.01 21 1 0.12 0.01 0.18 -0.13 -0.01 -0.19 -0.19 -0.04 -0.03 22 1 0.01 0.09 0.20 -0.01 -0.10 -0.20 0.00 -0.27 0.14 23 1 0.13 0.14 0.12 -0.14 -0.14 -0.12 0.20 -0.02 0.04 24 6 -0.02 -0.02 0.04 -0.02 -0.02 0.03 0.00 0.02 0.01 25 1 0.13 0.03 -0.19 0.13 0.03 -0.18 -0.19 -0.04 0.02 26 1 0.01 0.12 -0.19 0.01 0.12 -0.18 0.00 -0.26 -0.17 27 1 0.13 0.16 -0.11 0.13 0.16 -0.10 0.20 -0.01 -0.04 28 6 -0.02 -0.02 -0.04 -0.02 -0.02 -0.04 0.00 -0.03 0.01 29 1 0.01 0.10 0.20 0.01 0.09 0.20 0.00 0.29 -0.15 30 1 0.13 0.01 0.19 0.13 0.01 0.18 0.20 0.04 0.04 31 1 0.14 0.14 0.12 0.13 0.14 0.12 -0.21 0.02 -0.04 32 6 -0.02 0.05 0.00 -0.02 0.05 0.00 0.00 0.00 -0.03 33 1 0.01 -0.24 -0.01 0.01 -0.24 -0.01 0.00 -0.02 0.28 34 1 0.15 -0.19 -0.09 0.14 -0.18 -0.09 0.18 -0.03 0.03 35 1 0.14 -0.20 0.07 0.14 -0.19 0.07 -0.18 0.03 0.03 67 68 69 A A A Frequencies -- 1483.0794 1492.8528 1493.1738 Red. masses -- 1.0544 1.0537 1.0532 Frc consts -- 1.3664 1.3836 1.3836 IR Inten -- 0.5279 1.1190 0.0000 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 0.02 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.01 13 1 0.00 -0.26 -0.17 0.00 0.10 -0.18 0.00 -0.10 0.18 14 1 -0.19 -0.04 0.02 0.21 0.07 0.30 -0.22 -0.07 -0.29 15 1 0.20 -0.01 -0.04 0.23 -0.30 0.05 -0.23 0.30 -0.05 16 6 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.01 17 1 0.18 -0.03 0.03 -0.10 -0.03 -0.06 0.10 0.03 0.05 18 1 0.00 -0.02 0.28 0.00 0.05 -0.09 0.00 -0.04 0.08 19 1 -0.18 0.03 0.03 0.01 -0.06 0.04 -0.01 0.06 -0.03 20 6 0.00 -0.03 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 21 1 0.20 0.04 0.03 -0.12 -0.06 0.19 0.13 0.07 -0.20 22 1 0.00 0.29 -0.15 0.00 -0.02 -0.14 0.00 0.03 0.14 23 1 -0.21 0.02 -0.04 -0.17 0.19 0.05 0.17 -0.20 -0.06 24 6 0.00 0.02 0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.01 25 1 -0.19 -0.04 0.02 0.21 0.07 0.29 0.22 0.07 0.29 26 1 0.00 -0.25 -0.16 0.00 0.10 -0.18 0.00 0.10 -0.18 27 1 0.19 -0.01 -0.04 0.23 -0.30 0.05 0.23 -0.30 0.05 28 6 0.00 -0.02 0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 29 1 0.00 0.27 -0.14 0.00 -0.02 -0.14 0.00 -0.03 -0.14 30 1 0.19 0.04 0.03 -0.12 -0.06 0.19 -0.13 -0.07 0.20 31 1 -0.20 0.02 -0.04 -0.17 0.19 0.05 -0.17 0.20 0.06 32 6 0.00 0.00 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 33 1 0.00 -0.02 0.27 0.00 0.05 -0.09 0.00 0.04 -0.08 34 1 0.18 -0.03 0.03 -0.10 -0.03 -0.06 -0.10 -0.03 -0.05 35 1 -0.17 0.03 0.03 0.01 -0.06 0.04 0.01 -0.06 0.03 70 71 72 A A A Frequencies -- 1495.1853 1495.6812 1498.2495 Red. masses -- 1.0532 1.0521 1.0499 Frc consts -- 1.3872 1.3867 1.3886 IR Inten -- 5.6239 0.0000 38.4089 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 0.01 0.01 0.01 0.00 -0.03 -0.02 13 1 0.00 0.15 0.03 0.00 -0.16 -0.03 0.00 0.29 0.23 14 1 0.16 0.04 0.08 -0.16 -0.04 -0.08 0.21 0.04 -0.06 15 1 -0.02 -0.09 0.04 0.03 0.09 -0.04 -0.27 0.04 0.05 16 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 -0.01 17 1 -0.17 -0.17 -0.19 0.17 0.17 0.20 0.11 0.04 0.07 18 1 0.00 0.16 0.04 0.00 -0.16 -0.04 0.00 -0.07 0.06 19 1 -0.21 -0.18 0.18 0.20 0.18 -0.18 0.03 0.07 -0.05 20 6 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 -0.02 0.01 21 1 0.24 0.09 -0.20 -0.24 -0.09 0.19 0.12 0.01 0.10 22 1 0.00 0.17 0.08 0.00 -0.18 -0.07 0.00 0.23 -0.19 23 1 0.08 -0.21 -0.09 -0.07 0.20 0.09 -0.26 0.09 -0.02 24 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.03 -0.02 25 1 0.16 0.04 0.08 0.16 0.04 0.08 0.21 0.05 -0.06 26 1 0.00 0.15 0.03 0.00 0.16 0.03 0.00 0.29 0.23 27 1 -0.02 -0.09 0.04 -0.03 -0.09 0.04 -0.28 0.04 0.05 28 6 -0.02 0.00 0.01 -0.02 -0.01 0.01 0.01 -0.02 0.01 29 1 0.00 0.17 0.08 0.00 0.18 0.07 0.00 0.24 -0.19 30 1 0.24 0.09 -0.20 0.24 0.09 -0.19 0.13 0.01 0.11 31 1 0.08 -0.21 -0.09 0.07 -0.20 -0.09 -0.26 0.09 -0.02 32 6 0.03 0.01 0.00 0.03 0.01 0.00 -0.01 0.00 -0.01 33 1 0.00 0.16 0.04 0.00 0.16 0.04 0.00 -0.07 0.06 34 1 -0.17 -0.17 -0.20 -0.17 -0.17 -0.20 0.11 0.04 0.07 35 1 -0.21 -0.18 0.18 -0.20 -0.18 0.18 0.03 0.07 -0.06 73 74 75 A A A Frequencies -- 1498.3670 1499.4779 1499.5458 Red. masses -- 1.0502 1.0494 1.0492 Frc consts -- 1.3892 1.3901 1.3901 IR Inten -- 0.0039 0.0000 43.0924 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 -0.03 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 13 1 0.00 0.29 0.23 0.00 -0.13 -0.03 0.00 0.14 0.03 14 1 0.21 0.04 -0.07 -0.13 -0.03 -0.05 0.14 0.04 0.05 15 1 -0.28 0.05 0.05 0.03 0.06 -0.03 -0.03 -0.06 0.03 16 6 -0.01 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.03 17 1 0.13 0.05 0.08 -0.27 0.06 -0.03 0.27 -0.06 0.04 18 1 0.00 -0.08 0.07 0.00 0.02 -0.42 0.00 -0.02 0.41 19 1 0.03 0.08 -0.06 0.28 -0.05 -0.04 -0.27 0.06 0.04 20 6 0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 21 1 0.11 0.01 0.11 0.19 0.04 0.01 -0.19 -0.05 0.00 22 1 0.00 0.23 -0.19 0.00 0.24 -0.09 0.00 -0.24 0.08 23 1 -0.26 0.10 -0.02 -0.15 -0.01 -0.04 0.13 0.02 0.04 24 6 -0.01 0.03 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 25 1 -0.20 -0.04 0.07 0.13 0.03 0.05 0.14 0.04 0.05 26 1 0.00 -0.29 -0.23 0.00 0.13 0.03 0.00 0.14 0.03 27 1 0.27 -0.05 -0.05 -0.03 -0.06 0.03 -0.03 -0.06 0.03 28 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 29 1 0.00 -0.22 0.19 0.00 -0.24 0.09 0.00 -0.24 0.08 30 1 -0.11 -0.01 -0.11 -0.19 -0.04 -0.01 -0.19 -0.05 0.00 31 1 0.26 -0.10 0.02 0.15 0.01 0.04 0.13 0.02 0.04 32 6 0.01 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 33 1 0.00 0.08 -0.07 0.00 -0.02 0.42 0.00 -0.02 0.41 34 1 -0.13 -0.05 -0.08 0.27 -0.06 0.03 0.27 -0.06 0.04 35 1 -0.03 -0.08 0.06 -0.28 0.05 0.04 -0.27 0.06 0.04 76 77 78 A A A Frequencies -- 1511.6124 1511.7139 1839.2330 Red. masses -- 1.0471 1.0473 13.1871 Frc consts -- 1.4097 1.4101 26.2828 IR Inten -- 28.7681 0.0000 1998.3491 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 0.01 -0.28 -0.30 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.20 0.22 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.29 -0.26 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.21 0.19 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.28 -0.30 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.20 0.22 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.29 -0.26 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.21 0.19 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 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 -0.08 0.11 0.00 0.08 -0.11 -0.01 -0.02 0.02 14 1 -0.13 -0.04 -0.18 0.14 0.04 0.18 -0.03 0.00 -0.02 15 1 -0.13 0.18 -0.04 0.13 -0.19 0.04 -0.03 0.01 0.00 16 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 17 1 -0.17 -0.16 -0.19 0.17 0.16 0.19 0.02 -0.01 0.00 18 1 0.00 0.17 0.03 0.00 -0.17 -0.03 0.00 0.00 0.02 19 1 -0.19 -0.18 0.17 0.19 0.18 -0.17 -0.03 0.01 0.00 20 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 21 1 -0.16 -0.07 0.19 0.16 0.07 -0.19 0.03 0.01 -0.02 22 1 0.00 -0.08 -0.12 0.00 0.09 0.12 0.01 0.02 0.03 23 1 -0.13 0.20 0.07 0.13 -0.20 -0.07 0.03 -0.01 0.00 24 6 0.02 0.00 0.01 0.02 0.00 0.01 0.00 0.00 0.00 25 1 -0.13 -0.04 -0.18 -0.14 -0.04 -0.18 -0.03 0.00 -0.02 26 1 0.00 -0.08 0.11 0.00 -0.08 0.11 -0.01 -0.02 0.02 27 1 -0.13 0.19 -0.04 -0.13 0.19 -0.04 -0.03 0.01 0.00 28 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 29 1 0.00 -0.08 -0.12 0.00 -0.09 -0.12 0.01 0.02 0.03 30 1 -0.16 -0.07 0.19 -0.16 -0.07 0.19 0.03 0.01 -0.02 31 1 -0.13 0.20 0.07 -0.13 0.20 0.07 0.03 -0.01 0.00 32 6 0.03 0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 33 1 0.00 0.17 0.03 0.00 0.17 0.03 0.00 0.00 0.02 34 1 -0.17 -0.16 -0.19 -0.17 -0.16 -0.19 0.02 -0.01 0.00 35 1 -0.19 -0.18 0.17 -0.19 -0.18 0.17 -0.03 0.01 0.00 79 80 81 A A A Frequencies -- 1839.4563 1882.9315 1954.6567 Red. masses -- 13.1741 13.1957 13.1471 Frc consts -- 26.2634 27.5646 29.5951 IR Inten -- 2009.1279 0.0000 0.0000 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 0.27 0.29 -0.01 0.28 0.30 0.01 -0.28 -0.30 3 8 0.01 -0.19 -0.21 0.01 -0.19 -0.21 -0.01 0.19 0.20 4 6 -0.01 0.30 -0.28 0.01 -0.30 0.28 0.01 -0.30 0.28 5 8 0.01 -0.22 0.20 -0.01 0.21 -0.19 -0.01 0.21 -0.19 6 6 -0.01 0.27 0.29 0.01 -0.28 -0.30 -0.01 0.28 0.30 7 8 0.01 -0.19 -0.21 -0.01 0.19 0.21 0.01 -0.19 -0.20 8 6 -0.01 0.30 -0.28 -0.01 0.30 -0.28 -0.01 0.30 -0.28 9 8 0.01 -0.22 0.20 0.01 -0.21 0.19 0.01 -0.21 0.19 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 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.02 -0.03 14 1 -0.04 -0.01 -0.01 0.02 0.00 0.02 0.01 0.00 0.01 15 1 -0.01 0.03 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.00 18 1 0.01 -0.03 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 19 1 0.03 0.00 -0.01 -0.02 0.00 0.00 0.01 0.01 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 -0.01 0.01 -0.02 -0.01 0.02 0.01 0.00 -0.01 22 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.03 23 1 -0.01 0.02 0.01 -0.01 0.02 0.01 0.00 -0.01 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.04 -0.01 -0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.01 26 1 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.02 0.03 27 1 -0.01 0.03 -0.01 -0.01 0.02 -0.01 0.00 0.01 -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 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.03 30 1 -0.04 -0.01 0.01 0.02 0.01 -0.02 -0.01 0.00 0.01 31 1 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.00 0.01 0.01 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 -0.03 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 34 1 0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 35 1 0.03 0.00 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 82 83 84 A A A Frequencies -- 3055.1067 3055.1342 3055.5320 Red. masses -- 1.0325 1.0325 1.0324 Frc consts -- 5.6781 5.6781 5.6792 IR Inten -- 23.6989 0.0350 25.4701 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 -0.01 0.00 0.01 0.01 0.01 -0.01 13 1 -0.14 0.01 -0.02 0.13 -0.01 0.01 -0.30 0.02 -0.03 14 1 0.03 -0.10 0.00 -0.03 0.10 0.00 0.07 -0.23 -0.01 15 1 0.03 0.05 0.10 -0.03 -0.05 -0.09 0.08 0.10 0.21 16 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 17 1 -0.10 -0.18 0.26 0.09 0.17 -0.24 -0.02 -0.03 0.04 18 1 0.43 0.06 0.00 -0.39 -0.05 0.00 0.07 0.01 0.00 19 1 -0.10 -0.15 -0.28 0.09 0.13 0.26 -0.02 -0.02 -0.05 20 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 21 1 0.04 -0.14 -0.01 -0.04 0.13 0.01 -0.09 0.28 0.02 22 1 -0.19 0.01 0.02 0.18 -0.01 -0.02 0.38 -0.02 -0.04 23 1 0.05 0.08 -0.12 -0.05 -0.08 0.12 -0.09 -0.16 0.24 24 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 25 1 0.03 -0.09 0.00 0.03 -0.10 -0.01 0.07 -0.21 -0.01 26 1 -0.13 0.01 -0.01 -0.14 0.01 -0.02 -0.27 0.02 -0.03 27 1 0.03 0.04 0.09 0.04 0.05 0.10 0.07 0.09 0.19 28 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 29 1 -0.18 0.01 0.02 -0.20 0.01 0.02 0.34 -0.02 -0.04 30 1 0.04 -0.13 -0.01 0.05 -0.15 -0.01 -0.08 0.26 0.02 31 1 0.04 0.07 -0.11 0.05 0.08 -0.13 -0.08 -0.14 0.22 32 6 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 33 1 0.40 0.05 0.00 0.42 0.05 0.00 0.06 0.01 0.00 34 1 -0.10 -0.17 0.25 -0.10 -0.18 0.26 -0.02 -0.03 0.04 35 1 -0.10 -0.13 -0.26 -0.10 -0.14 -0.28 -0.02 -0.02 -0.05 85 86 87 A A A Frequencies -- 3055.5651 3056.3291 3056.6234 Red. masses -- 1.0324 1.0325 1.0325 Frc consts -- 5.6793 5.6827 5.6834 IR Inten -- 0.0636 81.1932 0.0045 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 -0.01 -0.01 0.02 -0.01 -0.01 0.02 13 1 0.29 -0.02 0.03 0.34 -0.02 0.04 0.32 -0.02 0.03 14 1 -0.07 0.22 0.01 -0.08 0.26 0.01 -0.08 0.24 0.01 15 1 -0.07 -0.10 -0.20 -0.08 -0.11 -0.24 -0.08 -0.11 -0.22 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 17 1 0.01 0.02 -0.03 -0.05 -0.09 0.14 -0.05 -0.10 0.14 18 1 -0.06 -0.01 0.00 0.22 0.03 0.00 0.23 0.03 0.00 19 1 0.01 0.02 0.04 -0.05 -0.08 -0.15 -0.05 -0.08 -0.15 20 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 21 1 0.08 -0.25 -0.02 -0.06 0.18 0.01 -0.06 0.18 0.02 22 1 -0.33 0.02 0.04 0.24 -0.01 -0.03 0.25 -0.01 -0.03 23 1 0.08 0.14 -0.21 -0.06 -0.10 0.15 -0.06 -0.10 0.16 24 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.02 25 1 0.08 -0.24 -0.01 -0.08 0.26 0.01 0.08 -0.25 -0.01 26 1 -0.32 0.02 -0.04 0.34 -0.02 0.04 -0.33 0.02 -0.04 27 1 0.08 0.11 0.22 -0.08 -0.11 -0.24 0.08 0.11 0.23 28 6 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 29 1 0.37 -0.02 -0.04 0.23 -0.01 -0.03 -0.25 0.01 0.03 30 1 -0.09 0.27 0.02 -0.06 0.17 0.01 0.06 -0.19 -0.02 31 1 -0.09 -0.15 0.23 -0.06 -0.10 0.15 0.06 0.10 -0.16 32 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 33 1 0.07 0.01 0.00 0.21 0.03 0.00 -0.23 -0.03 0.00 34 1 -0.02 -0.03 0.04 -0.05 -0.09 0.13 0.06 0.10 -0.14 35 1 -0.02 -0.02 -0.05 -0.05 -0.07 -0.14 0.06 0.08 0.15 88 89 90 A A A Frequencies -- 3159.0050 3159.0352 3159.6466 Red. masses -- 1.1020 1.1021 1.1021 Frc consts -- 6.4795 6.4798 6.4825 IR Inten -- 1.3495 0.0034 1.5099 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 0.01 0.02 0.00 0.01 0.04 -0.01 0.02 13 1 -0.20 0.01 -0.02 -0.18 0.01 -0.02 -0.39 0.02 -0.03 14 1 -0.03 0.11 0.01 -0.02 0.10 0.01 -0.06 0.22 0.01 15 1 -0.04 -0.06 -0.13 -0.03 -0.06 -0.12 -0.07 -0.11 -0.23 16 6 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 17 1 0.08 0.17 -0.25 0.07 0.15 -0.23 -0.01 -0.01 0.01 18 1 0.46 0.05 0.00 0.42 0.04 0.00 -0.01 0.00 0.00 19 1 0.07 0.13 0.26 0.07 0.12 0.24 0.00 0.00 0.01 20 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.05 0.01 0.02 21 1 -0.02 0.09 0.01 -0.02 0.08 0.01 0.06 -0.23 -0.02 22 1 -0.18 0.01 0.02 -0.16 0.01 0.02 0.41 -0.02 -0.04 23 1 -0.04 -0.07 0.11 -0.03 -0.07 0.10 0.07 0.16 -0.24 24 6 0.02 0.00 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.02 25 1 -0.02 0.10 0.01 0.03 -0.11 -0.01 -0.05 0.18 0.01 26 1 -0.18 0.01 -0.02 0.20 -0.01 0.02 -0.32 0.02 -0.03 27 1 -0.03 -0.06 -0.12 0.04 0.06 0.13 -0.06 -0.09 -0.19 28 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.01 0.02 29 1 -0.17 0.01 0.02 0.18 -0.01 -0.02 0.34 -0.02 -0.03 30 1 -0.02 0.09 0.01 0.02 -0.09 -0.01 0.05 -0.19 -0.01 31 1 -0.03 -0.07 0.10 0.04 0.07 -0.11 0.06 0.13 -0.20 32 6 -0.05 -0.03 0.00 0.05 0.03 0.00 0.00 0.00 0.00 33 1 0.42 0.04 0.00 -0.47 -0.05 0.00 -0.01 0.00 0.00 34 1 0.07 0.15 -0.22 -0.08 -0.17 0.25 0.00 -0.01 0.01 35 1 0.07 0.12 0.24 -0.07 -0.13 -0.26 0.00 0.00 0.01 91 92 93 A A A Frequencies -- 3159.6683 3162.3147 3162.3608 Red. masses -- 1.1021 1.1012 1.1010 Frc consts -- 6.4828 6.4880 6.4874 IR Inten -- 0.0147 101.1325 0.2130 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 -0.01 0.02 -0.04 0.01 -0.02 -0.03 0.01 -0.02 13 1 -0.32 0.02 -0.03 0.34 -0.02 0.03 0.31 -0.02 0.02 14 1 -0.05 0.18 0.01 0.05 -0.19 -0.01 0.04 -0.17 -0.01 15 1 -0.05 -0.09 -0.19 0.06 0.10 0.21 0.05 0.09 0.19 16 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 17 1 0.00 -0.01 0.01 0.05 0.10 -0.15 0.04 0.09 -0.13 18 1 -0.01 0.00 0.00 0.27 0.03 0.00 0.25 0.02 0.00 19 1 0.00 0.00 0.00 0.04 0.08 0.15 0.04 0.07 0.14 20 6 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.03 0.01 0.02 21 1 0.05 -0.19 -0.01 0.04 -0.17 -0.01 0.04 -0.16 -0.01 22 1 0.34 -0.02 -0.03 0.32 -0.02 -0.03 0.30 -0.01 -0.03 23 1 0.06 0.13 -0.20 0.06 0.12 -0.19 0.06 0.11 -0.18 24 6 -0.04 0.01 -0.02 -0.03 0.01 -0.02 0.04 -0.01 0.02 25 1 0.06 -0.22 -0.01 0.04 -0.17 -0.01 -0.05 0.19 0.01 26 1 0.39 -0.02 0.03 0.31 -0.02 0.02 -0.34 0.02 -0.03 27 1 0.07 0.11 0.23 0.05 0.09 0.19 -0.06 -0.10 -0.21 28 6 0.05 -0.01 -0.02 -0.03 0.01 0.02 0.04 -0.01 -0.02 29 1 -0.41 0.02 0.04 0.29 -0.01 -0.02 -0.32 0.02 0.03 30 1 -0.06 0.23 0.02 0.04 -0.16 -0.01 -0.04 0.17 0.01 31 1 -0.07 -0.16 0.24 0.06 0.11 -0.18 -0.06 -0.12 0.19 32 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 33 1 0.01 0.00 0.00 0.25 0.02 0.00 -0.27 -0.02 0.00 34 1 0.01 0.01 -0.01 0.04 0.09 -0.13 -0.05 -0.10 0.14 35 1 0.00 0.00 -0.01 0.04 0.07 0.14 -0.04 -0.08 -0.15 94 95 96 A A A Frequencies -- 3171.8622 3171.8681 3173.4594 Red. masses -- 1.1014 1.1014 1.1015 Frc consts -- 6.5289 6.5289 6.5359 IR Inten -- 0.0922 0.3045 7.9181 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 -0.05 -0.03 0.00 -0.02 -0.01 0.00 -0.06 -0.03 13 1 -0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 14 1 -0.14 0.46 0.00 -0.04 0.13 0.00 -0.15 0.50 0.00 15 1 0.13 0.17 0.38 0.04 0.05 0.11 0.14 0.18 0.42 16 6 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.06 17 1 0.11 0.20 -0.28 0.03 0.06 -0.08 -0.13 -0.24 0.33 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 -0.11 -0.17 -0.30 -0.03 -0.05 -0.09 0.13 0.21 0.37 20 6 0.00 0.04 -0.02 0.00 0.01 -0.01 0.00 -0.03 0.01 21 1 0.10 -0.34 -0.04 0.03 -0.10 -0.01 -0.07 0.22 0.03 22 1 0.03 0.01 -0.01 0.01 0.00 0.00 -0.03 0.00 0.01 23 1 -0.09 -0.15 0.26 -0.03 -0.04 0.08 0.06 0.09 -0.15 24 6 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.01 0.00 25 1 0.04 -0.14 0.00 -0.14 0.46 0.00 0.02 -0.05 0.00 26 1 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 27 1 -0.04 -0.05 -0.11 0.13 0.17 0.38 -0.01 -0.02 -0.04 28 6 0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 0.00 0.00 29 1 -0.01 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 30 1 -0.03 0.10 0.01 0.10 -0.34 -0.04 0.01 -0.02 0.00 31 1 0.03 0.04 -0.08 -0.09 -0.15 0.26 -0.01 -0.01 0.01 32 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.01 33 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 1 -0.03 -0.06 0.08 0.11 0.20 -0.28 0.01 0.03 -0.04 35 1 0.03 0.05 0.09 -0.11 -0.17 -0.30 -0.01 -0.02 -0.04 97 98 99 A A A Frequencies -- 3173.4640 3173.6986 3173.7037 Red. masses -- 1.1015 1.1015 1.1015 Frc consts -- 6.5359 6.5369 6.5369 IR Inten -- 11.9365 5.8443 14.0053 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 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.05 0.00 -0.03 0.12 0.00 -0.01 0.02 0.00 15 1 -0.01 -0.02 -0.04 0.03 0.03 0.08 0.00 0.01 0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.01 17 1 0.01 0.02 -0.03 0.12 0.22 -0.30 0.03 0.05 -0.07 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 1 -0.01 -0.02 -0.04 -0.11 -0.18 -0.32 -0.02 -0.04 -0.07 20 6 0.00 0.00 0.00 0.00 -0.07 0.03 0.00 -0.01 0.01 21 1 0.01 -0.02 0.00 -0.17 0.56 0.07 -0.04 0.12 0.01 22 1 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.01 0.00 0.00 23 1 -0.01 -0.01 0.02 0.16 0.25 -0.43 0.03 0.05 -0.09 24 6 0.00 0.06 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 25 1 0.15 -0.50 0.00 0.01 -0.03 0.00 -0.03 0.12 0.00 26 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 27 1 -0.14 -0.18 -0.42 -0.01 -0.01 -0.02 0.03 0.03 0.08 28 6 0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.07 0.03 29 1 0.02 0.00 -0.01 0.01 0.00 0.00 -0.04 -0.01 0.01 30 1 0.07 -0.22 -0.03 0.04 -0.12 -0.01 -0.17 0.56 0.07 31 1 -0.06 -0.09 0.15 -0.03 -0.05 0.09 0.16 0.25 -0.43 32 6 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.05 33 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.13 0.24 -0.33 -0.02 -0.05 0.06 0.12 0.22 -0.30 35 1 -0.13 -0.21 -0.37 0.02 0.04 0.07 -0.11 -0.18 -0.32 ------------------- - 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 -- 4110.412927379.668857383.14206 X 1.00000 0.00198 -0.00006 Y -0.00198 0.99981 -0.01929 Z 0.00002 0.01929 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02107 0.01174 0.01173 Rotational constants (GHZ): 0.43907 0.24456 0.24444 1 imaginary frequencies ignored. Zero-point vibrational energy 692462.7 (Joules/Mol) 165.50256 (Kcal/Mol) Warning -- explicit consideration of 39 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.71 66.02 70.09 73.20 106.04 (Kelvin) 107.34 112.53 114.85 116.53 124.28 204.91 214.15 214.92 221.75 223.55 252.04 258.01 262.18 272.75 283.56 288.04 300.38 350.32 357.35 359.06 364.95 455.99 460.80 502.52 615.62 616.48 617.00 617.04 618.79 628.24 717.06 799.74 848.91 849.11 913.74 915.51 947.47 1001.61 1002.36 1003.34 1004.14 1241.93 1242.02 1317.19 1319.54 1323.01 1325.38 1452.83 1453.11 1455.27 1455.51 1464.44 1476.56 1964.19 1964.54 1966.84 1967.24 1999.19 1999.30 2133.78 2133.82 2147.88 2148.34 2151.24 2151.95 2155.64 2155.81 2157.41 2157.51 2174.87 2175.02 2646.24 2646.56 2709.12 2812.31 4395.61 4395.65 4396.22 4396.27 4397.37 4397.79 4545.10 4545.14 4546.02 4546.05 4549.86 4549.93 4563.60 4563.61 4565.89 4565.90 4566.24 4566.25 Zero-point correction= 0.263745 (Hartree/Particle) Thermal correction to Energy= 0.288972 Thermal correction to Enthalpy= 0.289916 Thermal correction to Gibbs Free Energy= 0.207079 Sum of electronic and zero-point Energies= -773.093631 Sum of electronic and thermal Energies= -773.068404 Sum of electronic and thermal Enthalpies= -773.067459 Sum of electronic and thermal Free Energies= -773.150297 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 181.333 85.994 174.346 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.553 Rotational 0.889 2.981 33.770 Vibrational 179.555 80.032 97.023 Vibration 1 0.593 1.987 7.837 Vibration 2 0.595 1.979 4.987 Vibration 3 0.595 1.978 4.869 Vibration 4 0.595 1.977 4.783 Vibration 5 0.599 1.966 4.052 Vibration 6 0.599 1.966 4.028 Vibration 7 0.600 1.964 3.935 Vibration 8 0.600 1.963 3.895 Vibration 9 0.600 1.962 3.867 Vibration 10 0.601 1.959 3.741 Vibration 11 0.616 1.911 2.771 Vibration 12 0.618 1.904 2.687 Vibration 13 0.618 1.903 2.680 Vibration 14 0.620 1.898 2.621 Vibration 15 0.620 1.897 2.605 Vibration 16 0.627 1.873 2.379 Vibration 17 0.629 1.868 2.335 Vibration 18 0.630 1.864 2.306 Vibration 19 0.633 1.854 2.232 Vibration 20 0.636 1.844 2.160 Vibration 21 0.638 1.840 2.131 Vibration 22 0.642 1.827 2.054 Vibration 23 0.659 1.774 1.777 Vibration 24 0.662 1.765 1.742 Vibration 25 0.662 1.763 1.734 Vibration 26 0.665 1.757 1.705 Vibration 27 0.704 1.641 1.326 Vibration 28 0.706 1.635 1.309 Vibration 29 0.727 1.577 1.169 Vibration 30 0.789 1.410 0.866 Vibration 31 0.790 1.408 0.864 Vibration 32 0.790 1.407 0.862 Vibration 33 0.790 1.407 0.862 Vibration 34 0.791 1.405 0.858 Vibration 35 0.797 1.390 0.837 Vibration 36 0.854 1.254 0.662 Vibration 37 0.911 1.127 0.532 Vibration 38 0.947 1.053 0.467 Vibration 39 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.563113D-95 -95.249405 -219.319860 Total V=0 0.116058D+27 26.064675 60.016132 Vib (Bot) 0.388326-110 -110.410803 -254.230270 Vib (Bot) 1 0.189792D+02 1.278277 2.943343 Vib (Bot) 2 0.450656D+01 0.653845 1.505534 Vib (Bot) 3 0.424402D+01 0.627777 1.445510 Vib (Bot) 4 0.406315D+01 0.608863 1.401959 Vib (Bot) 5 0.279686D+01 0.446671 1.028497 Vib (Bot) 6 0.276270D+01 0.441334 1.016209 Vib (Bot) 7 0.263387D+01 0.420595 0.968456 Vib (Bot) 8 0.257995D+01 0.411611 0.947769 Vib (Bot) 9 0.254241D+01 0.405245 0.933111 Vib (Bot) 10 0.238182D+01 0.376908 0.867863 Vib (Bot) 11 0.142676D+01 0.154349 0.355403 Vib (Bot) 12 0.136277D+01 0.134424 0.309522 Vib (Bot) 13 0.135765D+01 0.132788 0.305755 Vib (Bot) 14 0.131406D+01 0.118616 0.273123 Vib (Bot) 15 0.130299D+01 0.114941 0.264662 Vib (Bot) 16 0.114847D+01 0.060119 0.138429 Vib (Bot) 17 0.112029D+01 0.049330 0.113588 Vib (Bot) 18 0.110138D+01 0.041938 0.096566 Vib (Bot) 19 0.105593D+01 0.023634 0.054419 Vib (Bot) 20 0.101286D+01 0.005551 0.012782 Vib (Bot) 21 0.995908D+00 -0.001781 -0.004100 Vib (Bot) 22 0.951803D+00 -0.021453 -0.049398 Vib (Bot) 23 0.804022D+00 -0.094732 -0.218128 Vib (Bot) 24 0.786407D+00 -0.104353 -0.240281 Vib (Bot) 25 0.782227D+00 -0.106667 -0.245611 Vib (Bot) 26 0.768104D+00 -0.114580 -0.263830 Vib (Bot) 27 0.594222D+00 -0.226051 -0.520502 Vib (Bot) 28 0.586854D+00 -0.231470 -0.532979 Vib (Bot) 29 0.528493D+00 -0.276961 -0.637726 Vib (Bot) 30 0.407888D+00 -0.389460 -0.896764 Vib (Bot) 31 0.407131D+00 -0.390266 -0.898620 Vib (Bot) 32 0.406678D+00 -0.390750 -0.899734 Vib (Bot) 33 0.406635D+00 -0.390795 -0.899839 Vib (Bot) 34 0.405104D+00 -0.392433 -0.903611 Vib (Bot) 35 0.396961D+00 -0.401252 -0.923917 Vib (Bot) 36 0.330244D+00 -0.481166 -1.107925 Vib (Bot) 37 0.280743D+00 -0.551691 -1.270315 Vib (Bot) 38 0.255670D+00 -0.592320 -1.363868 Vib (Bot) 39 0.255570D+00 -0.592490 -1.364259 Vib (V=0) 0.800343D+11 10.903276 25.105721 Vib (V=0) 1 0.194858D+02 1.289717 2.969684 Vib (V=0) 2 0.503421D+01 0.701931 1.616257 Vib (V=0) 3 0.477337D+01 0.678825 1.563052 Vib (V=0) 4 0.459380D+01 0.662172 1.524707 Vib (V=0) 5 0.334120D+01 0.523903 1.206330 Vib (V=0) 6 0.330758D+01 0.519511 1.196218 Vib (V=0) 7 0.318091D+01 0.502552 1.157168 Vib (V=0) 8 0.312795D+01 0.495260 1.140378 Vib (V=0) 9 0.309111D+01 0.490114 1.128529 Vib (V=0) 10 0.293373D+01 0.467420 1.076275 Vib (V=0) 11 0.201183D+01 0.303591 0.699045 Vib (V=0) 12 0.195160D+01 0.290392 0.668651 Vib (V=0) 13 0.194679D+01 0.289320 0.666184 Vib (V=0) 14 0.190597D+01 0.280116 0.644992 Vib (V=0) 15 0.189563D+01 0.277754 0.639551 Vib (V=0) 16 0.175259D+01 0.243680 0.561094 Vib (V=0) 17 0.172680D+01 0.237243 0.546273 Vib (V=0) 18 0.170956D+01 0.232885 0.536238 Vib (V=0) 19 0.166832D+01 0.222280 0.511820 Vib (V=0) 20 0.162955D+01 0.212069 0.488307 Vib (V=0) 21 0.161438D+01 0.208005 0.478948 Vib (V=0) 22 0.157514D+01 0.197319 0.454345 Vib (V=0) 23 0.144681D+01 0.160412 0.369362 Vib (V=0) 24 0.143190D+01 0.155912 0.359002 Vib (V=0) 25 0.142837D+01 0.154842 0.356537 Vib (V=0) 26 0.141651D+01 0.151218 0.348193 Vib (V=0) 27 0.127660D+01 0.106053 0.244197 Vib (V=0) 28 0.127097D+01 0.104136 0.239782 Vib (V=0) 29 0.122753D+01 0.089033 0.205007 Vib (V=0) 30 0.114527D+01 0.058908 0.135640 Vib (V=0) 31 0.114479D+01 0.058726 0.135222 Vib (V=0) 32 0.114450D+01 0.058618 0.134972 Vib (V=0) 33 0.114448D+01 0.058607 0.134949 Vib (V=0) 34 0.114351D+01 0.058241 0.134105 Vib (V=0) 35 0.113842D+01 0.056302 0.129640 Vib (V=0) 36 0.109922D+01 0.041083 0.094598 Vib (V=0) 37 0.107343D+01 0.030772 0.070855 Vib (V=0) 38 0.106158D+01 0.025951 0.059754 Vib (V=0) 39 0.106153D+01 0.025932 0.059711 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270689D+09 8.432470 19.416481 Rotational 0.535708D+07 6.728928 15.493930 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000000182 0.000000349 0.000000414 2 6 0.000052804 0.000019674 0.000072954 3 8 0.000002254 -0.000006519 0.000002266 4 6 0.000002754 -0.000036118 0.000035226 5 8 -0.000005669 0.000005401 -0.000010962 6 6 -0.000052846 -0.000019791 -0.000073164 7 8 -0.000002084 0.000006569 -0.000002160 8 6 -0.000002956 0.000035798 -0.000035449 9 8 0.000005614 -0.000005330 0.000010943 10 15 -0.000232071 -0.000112760 -0.000057624 11 15 0.000232016 0.000112729 0.000057561 12 6 -0.000004873 -0.000007032 0.000008009 13 1 0.000064660 -0.000018095 -0.000004085 14 1 -0.000039972 0.000005067 -0.000004736 15 1 0.000071069 0.000008594 0.000023106 16 6 -0.000001422 0.000008860 -0.000019958 17 1 0.000069041 -0.000050161 -0.000006296 18 1 -0.000009826 -0.000009077 0.000019603 19 1 0.000020249 0.000034771 0.000010566 20 6 0.000007657 0.000056236 -0.000017426 21 1 -0.000023438 -0.000008907 -0.000019949 22 1 -0.000028505 0.000015391 0.000028096 23 1 0.000047515 0.000006174 -0.000042796 24 6 0.000005648 0.000007815 -0.000007862 25 1 0.000039852 -0.000005650 0.000004706 26 1 -0.000065587 0.000018219 0.000004083 27 1 -0.000070765 -0.000008714 -0.000023211 28 6 -0.000008414 -0.000056503 0.000016421 29 1 0.000028907 -0.000015734 -0.000028143 30 1 0.000023580 0.000008848 0.000020235 31 1 -0.000047309 -0.000005702 0.000043441 32 6 0.000001435 -0.000009068 0.000019968 33 1 0.000009720 0.000009039 -0.000019350 34 1 -0.000068725 0.000050393 0.000006431 35 1 -0.000020494 -0.000034762 -0.000010856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232071 RMS 0.000046567 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Mo 0.000000( 1) 0.000000( 36) 0.000000( 71) 2 C 0.000053( 2) 0.000020( 37) 0.000073( 72) 3 O 0.000002( 3) -0.000007( 38) 0.000002( 73) 4 C 0.000003( 4) -0.000036( 39) 0.000035( 74) 5 O -0.000006( 5) 0.000005( 40) -0.000011( 75) 6 C -0.000053( 6) -0.000020( 41) -0.000073( 76) 7 O -0.000002( 7) 0.000007( 42) -0.000002( 77) 8 C -0.000003( 8) 0.000036( 43) -0.000035( 78) 9 O 0.000006( 9) -0.000005( 44) 0.000011( 79) 10 P -0.000232( 10) -0.000113( 45) -0.000058( 80) 11 P 0.000232( 11) 0.000113( 46) 0.000058( 81) 12 C -0.000005( 12) -0.000007( 47) 0.000008( 82) 13 H 0.000065( 13) -0.000018( 48) -0.000004( 83) 14 H -0.000040( 14) 0.000005( 49) -0.000005( 84) 15 H 0.000071( 15) 0.000009( 50) 0.000023( 85) 16 C -0.000001( 16) 0.000009( 51) -0.000020( 86) 17 H 0.000069( 17) -0.000050( 52) -0.000006( 87) 18 H -0.000010( 18) -0.000009( 53) 0.000020( 88) 19 H 0.000020( 19) 0.000035( 54) 0.000011( 89) 20 C 0.000008( 20) 0.000056( 55) -0.000017( 90) 21 H -0.000023( 21) -0.000009( 56) -0.000020( 91) 22 H -0.000029( 22) 0.000015( 57) 0.000028( 92) 23 H 0.000048( 23) 0.000006( 58) -0.000043( 93) 24 C 0.000006( 24) 0.000008( 59) -0.000008( 94) 25 H 0.000040( 25) -0.000006( 60) 0.000005( 95) 26 H -0.000066( 26) 0.000018( 61) 0.000004( 96) 27 H -0.000071( 27) -0.000009( 62) -0.000023( 97) 28 C -0.000008( 28) -0.000057( 63) 0.000016( 98) 29 H 0.000029( 29) -0.000016( 64) -0.000028( 99) 30 H 0.000024( 30) 0.000009( 65) 0.000020( 100) 31 H -0.000047( 31) -0.000006( 66) 0.000043( 101) 32 C 0.000001( 32) -0.000009( 67) 0.000020( 102) 33 H 0.000010( 33) 0.000009( 68) -0.000019( 103) 34 H -0.000069( 34) 0.000050( 69) 0.000006( 104) 35 H -0.000020( 35) -0.000035( 70) -0.000011( 105) ------------------------------------------------------------------------ Internal Forces: Max 0.000232071 RMS 0.000046567 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 --- 0.00000 0.00004 0.00046 0.00053 0.00086 Eigenvalues --- 0.00090 0.00121 0.00128 0.00131 0.00140 Eigenvalues --- 0.00152 0.00219 0.00224 0.00256 0.00271 Eigenvalues --- 0.00276 0.00316 0.00340 0.00349 0.00438 Eigenvalues --- 0.00526 0.00538 0.00683 0.00699 0.00973 Eigenvalues --- 0.01326 0.01333 0.01622 0.04198 0.04223 Eigenvalues --- 0.04322 0.04607 0.04621 0.04667 0.04681 Eigenvalues --- 0.05069 0.05898 0.05920 0.05930 0.05946 Eigenvalues --- 0.05948 0.05961 0.08497 0.08528 0.09876 Eigenvalues --- 0.10216 0.10696 0.10754 0.10757 0.10769 Eigenvalues --- 0.10865 0.10873 0.11098 0.11182 0.11510 Eigenvalues --- 0.11531 0.11551 0.11562 0.11665 0.12290 Eigenvalues --- 0.12323 0.14631 0.16144 0.16154 0.16173 Eigenvalues --- 0.16182 0.18096 0.18248 0.29885 0.31730 Eigenvalues --- 0.31796 0.31836 0.32207 0.32299 0.46693 Eigenvalues --- 0.49847 0.49861 0.55218 0.55567 0.57214 Eigenvalues --- 0.57286 0.57482 0.57561 0.77226 0.77255 Eigenvalues --- 0.79336 0.81114 0.81142 0.81986 0.82265 Eigenvalues --- 0.85296 0.85398 0.85584 0.85662 0.85753 Eigenvalues --- 1.74853 1.74889 1.81900 1.95567 Eigenvalue 1 out of range, new value = 0.000004 Eigenvector: 1 X1 0.00053 Y1 -0.00098 Z1 0.02163 X2 -0.00113 Y2 0.00449 Z2 0.02748 X3 -0.00288 Y3 0.01107 Z3 0.03336 X4 0.00167 Y4 -0.00664 Z4 0.02835 X5 0.00269 Y5 -0.01321 Z5 0.03530 X6 -0.00112 Y6 0.00450 Z6 0.02749 X7 -0.00287 Y7 0.01109 Z7 0.03338 X8 0.00166 Y8 -0.00665 Z8 0.02836 X9 0.00268 Y9 -0.01323 Z9 0.03531 X10 0.00048 Y10 -0.00078 Z10 -0.00348 X11 0.00048 Y11 -0.00078 Z11 -0.00348 X12 0.02605 Y12 0.13858 Z12 -0.11109 X13 0.02432 Y13 0.11493 Z13 -0.11513 X14 0.03911 Y14 0.14044 Z14 -0.22284 X15 0.03032 Y15 0.24680 Z15 -0.06097 X16 0.00162 Y16 0.00906 Z16 0.14146 X17 -0.00868 Y17 -0.06717 Z17 0.20007 X18 0.00165 Y18 0.00756 Z18 0.11878 X19 0.01212 Y19 0.09204 Z19 0.19020 X20 -0.02789 Y20 -0.14600 Z20 -0.09117 X21 -0.02577 Y21 -0.15506 Z21 -0.18133 X22 -0.02602 Y22 -0.14112 Z22 -0.10983 X23 -0.04934 Y23 -0.22753 Z23 -0.03376 X24 0.02605 Y24 0.13859 Z24 -0.11110 X25 0.03911 Y25 0.14046 Z25 -0.22285 X26 0.02432 Y26 0.11494 Z26 -0.11515 X27 0.03032 Y27 0.24681 Z27 -0.06097 X28 -0.02790 Y28 -0.14601 Z28 -0.09118 X29 -0.02603 Y29 -0.14114 Z29 -0.10984 X30 -0.02578 Y30 -0.15507 Z30 -0.18135 X31 -0.04936 Y31 -0.22755 Z31 -0.03377 X32 0.00163 Y32 0.00906 Z32 0.14148 X33 0.00165 Y33 0.00758 Z33 0.11880 X34 -0.00868 Y34 -0.06719 Z34 0.20009 X35 0.01212 Y35 0.09204 Z35 0.19023 Quadratic step=6.940D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.117D-05. Angle between NR and scaled steps= 8.30 degrees. Angle between quadratic step and forces= 82.35 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000001 0.000000 1.525254 -0.004491 -1.525499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.09901 0.00005 0.00000 0.01280 0.01401 -0.08500 Y2 2.59596 0.00002 0.00000 0.03062 0.04314 2.63910 Z2 -2.81886 0.00007 0.00000 0.02808 0.03987 -2.77899 X3 -0.16550 0.00000 0.00000 0.02275 0.02468 -0.14082 Y3 4.12125 -0.00001 0.00000 0.04803 0.06788 4.18913 Z3 -4.46945 0.00000 0.00000 0.04380 0.06252 -4.40692 X4 -0.11080 0.00000 0.00000 -0.00272 -0.00257 -0.11337 Y4 2.82029 -0.00004 0.00000 -0.02691 -0.03868 2.78161 Z4 2.59406 0.00004 0.00000 0.02929 0.04177 2.63583 X5 -0.18442 -0.00001 0.00000 -0.00575 -0.00552 -0.18994 Y5 4.47697 0.00001 0.00000 -0.04147 -0.06012 4.41685 Z5 4.11239 -0.00001 0.00000 0.04498 0.06479 4.17719 X6 0.09898 -0.00005 0.00000 -0.01277 -0.01398 0.08500 Y6 -2.59596 -0.00002 0.00000 -0.03062 -0.04313 -2.63909 Z6 2.81886 -0.00007 0.00000 -0.02807 -0.03987 2.77899 X7 0.16542 0.00000 0.00000 -0.02268 -0.02460 0.14082 Y7 -4.12125 0.00001 0.00000 -0.04802 -0.06787 -4.18912 Z7 4.46945 0.00000 0.00000 -0.04380 -0.06252 4.40693 X8 0.11083 0.00000 0.00000 0.00269 0.00254 0.11337 Y8 -2.82029 0.00004 0.00000 0.02691 0.03868 -2.78161 Z8 -2.59405 -0.00004 0.00000 -0.02929 -0.04177 -2.63582 X9 0.18450 0.00001 0.00000 0.00569 0.00545 0.18995 Y9 -4.47698 -0.00001 0.00000 0.04148 0.06013 -4.41685 Z9 -4.11238 0.00001 0.00000 -0.04498 -0.06480 -4.17718 X10 4.85959 -0.00023 0.00000 -0.00114 -0.00112 4.85847 Y10 0.06649 -0.00011 0.00000 -0.00423 -0.00542 0.06106 Z10 0.00099 -0.00006 0.00000 0.00012 0.00139 0.00238 X11 -4.85959 0.00023 0.00000 0.00113 0.00112 -4.85847 Y11 -0.06649 0.00011 0.00000 0.00422 0.00542 -0.06106 Z11 -0.00099 0.00006 0.00000 -0.00012 -0.00139 -0.00238 X12 6.46397 0.00000 0.00000 0.00359 0.00351 6.46748 Y12 1.82376 -0.00001 0.00000 0.03273 0.01929 1.84306 Z12 2.66320 0.00001 0.00000 -0.02641 -0.01680 2.64640 X13 8.52519 0.00006 0.00000 0.00338 0.00330 8.52849 Y13 1.70444 -0.00002 0.00000 0.04171 0.02861 1.73305 Z13 2.48721 0.00000 0.00000 -0.03720 -0.02765 2.45955 X14 5.88539 -0.00004 0.00000 -0.00766 -0.00724 5.87814 Y14 3.80922 0.00001 0.00000 0.02914 0.01607 3.82529 Z14 2.62663 0.00000 0.00000 -0.04498 -0.02659 2.60005 X15 5.88149 0.00007 0.00000 0.01952 0.01887 5.90036 Y15 1.00618 0.00001 0.00000 0.04957 0.02810 1.03428 Z15 4.47207 0.00002 0.00000 -0.01368 -0.00778 4.46429 X16 6.45103 0.00000 0.00000 0.00628 0.00547 6.45650 Y16 -3.12455 0.00001 0.00000 0.00179 -0.00084 -3.12539 Z16 0.20013 -0.00002 0.00000 0.03994 0.02724 0.22737 X17 5.86507 0.00007 0.00000 0.01413 0.01335 5.87842 Y17 -4.28499 -0.00005 0.00000 -0.01990 -0.01522 -4.30020 Z17 -1.40903 -0.00001 0.00000 0.05266 0.03455 -1.37448 X18 8.51332 -0.00001 0.00000 0.00570 0.00494 8.51826 Y18 -2.92262 -0.00001 0.00000 0.00784 0.00475 -2.91787 Z18 0.18638 0.00002 0.00000 0.04232 0.03098 0.21736 X19 5.86672 0.00002 0.00000 0.00576 0.00436 5.87108 Y19 -4.07555 0.00003 0.00000 0.02155 0.01121 -4.06434 Z19 1.94178 0.00001 0.00000 0.05053 0.03351 1.97529 X20 6.46281 0.00001 0.00000 -0.00598 -0.00504 6.45777 Y20 1.47644 0.00006 0.00000 -0.03665 -0.02533 1.45111 Z20 -2.86117 -0.00002 0.00000 -0.01927 -0.01147 -2.87264 X21 5.88420 -0.00002 0.00000 -0.02285 -0.02138 5.86282 Y21 3.45077 -0.00001 0.00000 -0.04523 -0.03268 3.41809 Z21 -3.07374 -0.00002 0.00000 -0.05252 -0.03602 -3.10976 X22 8.52414 -0.00003 0.00000 -0.00580 -0.00491 8.51923 Y22 1.37981 0.00002 0.00000 -0.01540 -0.00546 1.37434 Z22 -2.67265 0.00003 0.00000 -0.01102 -0.00314 -2.67579 X23 5.87954 0.00005 0.00000 0.00908 0.01010 5.88963 Y23 0.43826 0.00001 0.00000 -0.06861 -0.04961 0.38864 Z23 -4.55288 -0.00004 0.00000 -0.00497 -0.00207 -4.55494 X24 -6.46397 0.00001 0.00000 -0.00359 -0.00351 -6.46747 Y24 -1.82374 0.00001 0.00000 -0.03271 -0.01927 -1.84301 Z24 -2.66322 -0.00001 0.00000 0.02640 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Job cpu time: 0 days 1 hours 5 minutes 46.4 seconds. File lengths (MBytes): RWF= 201 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 8 10:06:29 2009.