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/13075/Gau-3347.inp -scrdir=/home/scan-user-1/run/13075/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 3348. 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.2350480.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; ----------------------- Cis Mo complex freq adv ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -0.00069 -0.70566 0.00002 C -1.33357 -2.17384 -0.00003 O -2.11713 -3.07123 -0.00006 C -0.02118 -0.66598 -2.03192 O -0.04306 -0.63602 -3.21936 C 1.44118 -2.06408 0.00013 O 2.30614 -2.88491 0.00019 C -0.02141 -0.66591 2.03195 O -0.04344 -0.63592 3.21938 P 1.93814 1.09845 0.00001 P -1.97884 1.06089 -0.00005 C -2.11855 2.25145 -1.46496 H -2.16337 1.67713 -2.39575 H -3.01995 2.86971 -1.37783 H -1.23961 2.90283 -1.50026 C -2.11832 2.25175 1.46464 H -3.0197 2.87004 1.37749 H -2.16307 1.6776 2.39554 H -1.23934 2.90307 1.49973 C -3.70415 0.28928 0.00016 H -3.82101 -0.34152 0.88671 H -4.47782 1.06641 0.00015 H -3.82115 -0.3417 -0.88624 C 3.12476 0.93868 1.46292 H 3.95618 1.64777 1.37141 H 2.58638 1.12798 2.39704 H 3.51994 -0.08146 1.49327 C 1.62191 2.96764 -0.00129 H 1.05173 3.24712 -0.89324 H 1.05085 3.24826 0.88974 H 2.57193 3.51531 -0.00117 C 3.12603 0.93693 -1.46169 H 2.58844 1.12511 -2.39649 H 3.95737 1.64613 -1.37031 H 3.52123 -0.08325 -1.49048 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 -0.000687 -0.705655 0.000015 2 6 0 -1.333572 -2.173841 -0.000025 3 8 0 -2.117131 -3.071228 -0.000059 4 6 0 -0.021183 -0.665979 -2.031920 5 8 0 -0.043063 -0.636019 -3.219355 6 6 0 1.441179 -2.064076 0.000127 7 8 0 2.306136 -2.884909 0.000194 8 6 0 -0.021411 -0.665914 2.031949 9 8 0 -0.043436 -0.635919 3.219380 10 15 0 1.938144 1.098452 0.000008 11 15 0 -1.978836 1.060886 -0.000053 12 6 0 -2.118546 2.251455 -1.464962 13 1 0 -2.163366 1.677125 -2.395750 14 1 0 -3.019950 2.869710 -1.377829 15 1 0 -1.239607 2.902828 -1.500262 16 6 0 -2.118323 2.251747 1.464642 17 1 0 -3.019698 2.870041 1.377491 18 1 0 -2.163074 1.677598 2.395544 19 1 0 -1.239340 2.903074 1.499726 20 6 0 -3.704151 0.289279 0.000160 21 1 0 -3.821008 -0.341519 0.886708 22 1 0 -4.477823 1.066414 0.000145 23 1 0 -3.821150 -0.341695 -0.886243 24 6 0 3.124762 0.938680 1.462921 25 1 0 3.956182 1.647770 1.371414 26 1 0 2.586380 1.127978 2.397038 27 1 0 3.519944 -0.081464 1.493270 28 6 0 1.621909 2.967642 -0.001292 29 1 0 1.051725 3.247123 -0.893237 30 1 0 1.050851 3.248256 0.889738 31 1 0 2.571928 3.515305 -0.001174 32 6 0 3.126025 0.936926 -1.461688 33 1 0 2.588439 1.125114 -2.396487 34 1 0 3.957365 1.646128 -1.370313 35 1 0 3.521233 -0.083252 -1.490484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 1.982966 0.000000 3 O 3.174157 1.191330 0.000000 4 C 2.032426 2.850370 3.782417 0.000000 5 O 3.220402 3.793995 4.538267 1.188014 0.000000 6 C 1.980981 2.776921 3.698098 2.867472 3.821961 7 O 3.173418 3.708516 4.427189 3.803886 4.576214 8 C 2.032428 2.850356 3.782411 4.063869 5.251434 9 O 3.220404 3.793972 4.538252 5.251433 6.438735 10 P 2.648371 4.627313 5.816484 3.328800 4.159071 11 P 2.652120 3.298458 4.134428 3.308013 4.121967 12 C 3.921222 4.727099 5.520588 3.637553 3.965228 13 H 4.011796 4.610639 5.318677 3.195537 3.244171 14 H 4.878282 5.493598 6.165069 4.682044 4.954110 15 H 4.099622 5.294536 6.221736 3.808359 4.112230 16 C 3.921191 4.727252 5.520816 5.013688 5.880963 17 H 4.878265 5.493753 6.165302 5.754877 6.502600 18 H 4.011779 4.610901 5.319058 5.448164 6.432290 19 H 4.099551 5.294639 6.221909 5.166679 6.018802 20 C 3.834780 3.418568 3.716401 4.313481 4.962360 21 H 3.938740 3.214193 3.337793 4.802326 5.587428 22 H 4.815078 4.515038 4.763712 5.195394 5.738515 23 H 3.938763 3.214061 3.337567 3.982146 4.450166 24 C 3.822612 5.630696 6.759964 4.968482 5.868433 25 H 4.803765 6.668362 7.812491 5.723246 6.502677 26 H 3.975028 5.658087 6.745548 5.443651 6.447443 27 H 3.874825 5.492230 6.553269 5.030726 5.933918 28 C 4.015710 5.930406 7.102702 4.475087 5.110228 29 H 4.186875 5.989518 7.124674 4.214273 4.657057 30 H 4.186974 5.989682 7.124867 5.000658 5.759243 31 H 4.943162 6.900675 8.085153 5.322715 5.867568 32 C 3.822431 5.630394 6.759611 3.577623 3.950528 33 H 3.974734 5.657588 6.744964 3.186071 3.271621 34 H 4.803630 6.668123 7.812205 4.648915 4.962920 35 H 3.874648 5.491918 6.552901 3.630625 3.999844 6 7 8 9 10 6 C 0.000000 7 O 1.192442 0.000000 8 C 2.867460 3.803872 0.000000 9 O 3.821950 4.576200 1.188014 0.000000 10 P 3.201337 4.000323 3.328908 4.159214 0.000000 11 P 4.632698 5.824971 3.307927 4.121853 3.917160 12 C 5.782900 6.935901 5.013722 5.880992 4.464559 13 H 5.720975 6.821228 5.448148 6.432259 4.785071 14 H 6.792840 7.961267 5.754864 6.502569 5.442287 15 H 5.840198 6.951371 5.166859 6.019018 3.950276 16 C 5.782836 6.935826 3.637530 3.965208 4.464322 17 H 6.792795 7.961212 4.681989 4.954033 5.442075 18 H 5.720908 6.821144 3.195461 3.244061 4.784767 19 H 5.840082 6.951240 3.808450 4.112404 3.949964 20 C 5.657977 6.796986 4.313135 4.961875 5.700022 21 H 5.607481 6.693029 3.981676 4.449503 6.002298 22 H 6.695861 7.850800 5.195074 5.738048 6.416047 23 H 5.607527 6.693082 4.801977 5.586934 6.002410 24 C 3.740423 4.174871 3.577278 3.949935 1.890424 25 H 4.688653 5.014786 4.648730 4.962576 2.500996 26 H 4.152815 4.682591 3.186207 3.271622 2.483311 27 H 3.237513 3.400281 3.629456 3.998069 2.474697 28 C 5.034963 5.892412 4.476304 5.111923 1.895752 29 H 5.399871 6.322466 5.002019 5.761164 2.490063 30 H 5.400429 6.323191 4.216055 4.659561 2.490093 31 H 5.692810 6.405731 5.323682 5.868966 2.498572 32 C 3.739201 4.173217 4.967992 5.867855 1.890425 33 H 4.151012 4.680177 5.443358 6.447167 2.483301 34 H 4.687741 5.013496 5.722900 6.502263 2.500996 35 H 3.236079 3.398215 5.029648 5.932548 2.474704 11 12 13 14 15 11 P 0.000000 12 C 1.892863 0.000000 13 H 2.480558 1.094637 0.000000 14 H 2.500806 1.096522 1.786661 0.000000 15 H 2.487938 1.094562 1.776957 1.784855 0.000000 16 C 1.892865 2.929604 3.903184 3.045398 3.160175 17 H 2.500812 3.045367 4.048914 2.755320 3.383971 18 H 2.480557 3.903178 4.791294 4.048915 4.187038 19 H 2.487941 3.160219 4.187064 3.384082 2.999988 20 C 1.889997 2.917338 3.168678 3.004265 3.893056 21 H 2.479250 3.892588 4.194905 4.010214 4.784041 22 H 2.498993 3.019445 3.386738 2.697421 4.013687 23 H 2.479251 3.155662 3.017034 3.346147 4.191457 24 C 5.310550 6.147207 6.587787 7.039618 5.629036 25 H 6.119624 6.731403 7.186185 7.597229 6.067777 26 H 5.156718 6.189796 6.769968 6.979555 5.742579 27 H 5.811330 6.781314 7.107540 7.728056 6.365576 28 C 4.074443 4.079983 4.661241 4.842654 3.231004 29 H 3.842097 3.371771 3.880625 4.117743 2.395250 30 H 3.841265 4.072260 4.857373 4.675102 3.328306 31 H 5.170457 5.073513 5.615684 5.794918 4.141279 32 C 5.311436 5.406803 5.421994 6.443267 4.788006 33 H 5.158199 4.928701 4.783761 5.961150 4.314791 34 H 6.120343 6.106724 6.206112 7.083794 5.348336 35 H 5.812159 6.103984 6.019394 7.177726 5.619819 16 17 18 19 20 16 C 0.000000 17 H 1.096522 0.000000 18 H 1.094636 1.786661 0.000000 19 H 1.094563 1.784855 1.776954 0.000000 20 C 2.917334 3.004305 3.168629 3.893060 0.000000 21 H 3.155657 3.346204 3.016979 4.191442 1.094317 22 H 3.019438 2.697458 3.386672 4.013706 1.096589 23 H 3.892585 4.010245 4.194864 4.784048 1.094316 24 C 5.405006 6.441416 5.420055 4.785978 7.013946 25 H 6.105169 7.082153 6.204436 5.346560 7.899781 26 H 4.926099 5.958387 4.781150 4.311875 6.783747 27 H 6.102028 7.175772 6.017067 5.617677 7.386093 28 C 4.080540 4.843045 4.662095 3.231713 5.961589 29 H 4.074257 4.677059 4.859467 3.330709 5.671451 30 H 3.371529 4.117076 3.881202 2.395039 5.670709 31 H 5.073820 5.795116 5.616197 4.141653 7.056657 32 C 6.147792 7.040439 6.587974 5.629576 7.014824 33 H 6.191222 6.981324 6.770943 5.743998 6.785221 34 H 6.731844 7.597881 7.186268 6.068178 7.900510 35 H 6.781562 7.728583 7.107261 6.365733 7.386946 21 22 23 24 25 21 H 0.000000 22 H 1.788764 0.000000 23 H 1.772951 1.788763 0.000000 24 C 7.086230 7.743083 7.443361 0.000000 25 H 8.042195 8.564508 8.339177 1.096559 0.000000 26 H 6.745008 7.460017 7.348218 1.094652 1.788420 27 H 7.370558 8.216527 7.721494 1.094433 1.787569 28 C 6.431519 6.389163 6.431309 2.918762 3.012510 29 H 6.307938 6.010784 6.051824 3.895879 4.015276 30 H 6.051570 6.009829 6.307000 3.156547 3.351793 31 H 7.518847 7.462979 7.518726 3.014663 2.699601 32 C 7.443833 7.744174 7.087260 2.924610 3.036598 33 H 7.349244 7.461860 6.746495 3.900952 4.042396 34 H 8.339543 8.565432 8.043075 3.036598 2.741728 35 H 7.721803 8.217579 7.371736 3.150260 3.372844 26 27 28 29 30 26 H 0.000000 27 H 1.775130 0.000000 28 C 3.172783 3.890154 0.000000 29 H 4.203790 4.781946 1.094891 0.000000 30 H 3.020825 4.188998 1.094891 1.782976 0.000000 31 H 3.383927 4.008596 1.096572 1.782895 1.782895 32 C 3.900959 3.150249 2.918720 3.156401 3.895869 33 H 4.793526 4.177768 3.172704 3.020625 4.203711 34 H 4.042402 3.372835 3.012469 3.351646 4.015279 35 H 4.177781 2.983755 3.890126 4.188863 4.781965 31 32 33 34 35 31 H 0.000000 32 C 3.014658 0.000000 33 H 3.383905 1.094652 0.000000 34 H 2.699593 1.096560 1.788420 0.000000 35 H 4.008595 1.094432 1.775132 1.787570 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 -0.000687 -0.705655 0.000015 2 6 0 -1.333572 -2.173841 -0.000025 3 8 0 -2.117131 -3.071228 -0.000059 4 6 0 -0.021183 -0.665979 -2.031920 5 8 0 -0.043063 -0.636019 -3.219355 6 6 0 1.441179 -2.064076 0.000127 7 8 0 2.306136 -2.884909 0.000194 8 6 0 -0.021411 -0.665914 2.031949 9 8 0 -0.043436 -0.635919 3.219380 10 15 0 1.938144 1.098452 0.000008 11 15 0 -1.978836 1.060886 -0.000053 12 6 0 -2.118546 2.251455 -1.464962 13 1 0 -2.163366 1.677125 -2.395750 14 1 0 -3.019950 2.869710 -1.377829 15 1 0 -1.239607 2.902828 -1.500262 16 6 0 -2.118323 2.251747 1.464642 17 1 0 -3.019698 2.870041 1.377491 18 1 0 -2.163074 1.677598 2.395544 19 1 0 -1.239340 2.903074 1.499726 20 6 0 -3.704151 0.289279 0.000160 21 1 0 -3.821008 -0.341519 0.886708 22 1 0 -4.477823 1.066414 0.000145 23 1 0 -3.821150 -0.341695 -0.886243 24 6 0 3.124762 0.938680 1.462921 25 1 0 3.956182 1.647770 1.371414 26 1 0 2.586380 1.127978 2.397038 27 1 0 3.519944 -0.081464 1.493270 28 6 0 1.621909 2.967642 -0.001292 29 1 0 1.051725 3.247123 -0.893237 30 1 0 1.050851 3.248256 0.889738 31 1 0 2.571928 3.515305 -0.001174 32 6 0 3.126025 0.936926 -1.461688 33 1 0 2.588439 1.125114 -2.396487 34 1 0 3.957365 1.646128 -1.370313 35 1 0 3.521233 -0.083252 -1.490484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3507955 0.2946833 0.2523359 Standard basis: LANL2DZ (5D, 7F) There are 200 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1241.2409163541 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28321. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 215676528. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB+HF-LYP) = -773.360233050 A.U. after 16 cycles Convg = 0.5481D-08 -V/T = 2.0802 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 200 NOA= 67 NOB= 67 NVA= 133 NVB= 133 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7117 LenP2D= 28321. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 42. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 211019043. Defaulting to unpruned grid for atomic number 42. There are 108 degrees of freedom in the 1st order CPHF. 105 vectors were produced by pass 0. AX will form 105 AO Fock derivatives at one time. 105 vectors were produced by pass 1. 105 vectors were produced by pass 2. 105 vectors were produced by pass 3. 105 vectors were produced by pass 4. 62 vectors were produced by pass 5. 13 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.48D-15 Conv= 1.00D-12. Inverted reduced A of dimension 603 with in-core refinement. Isotropic polarizability for W= 0.000000 214.27 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 -- -19.21337 -19.21337 -19.19172 -19.19156 -10.30099 Alpha occ. eigenvalues -- -10.30098 -10.28609 -10.28595 -10.20890 -10.20458 Alpha occ. eigenvalues -- -10.20457 -10.19971 -10.19970 -10.19890 -2.44392 Alpha occ. eigenvalues -- -1.47342 -1.46856 -1.46841 -1.12688 -1.12615 Alpha occ. eigenvalues -- -1.10458 -1.10391 -0.79101 -0.78889 -0.71968 Alpha occ. eigenvalues -- -0.71862 -0.71414 -0.71368 -0.57516 -0.56710 Alpha occ. eigenvalues -- -0.55478 -0.53678 -0.53072 -0.52441 -0.47026 Alpha occ. eigenvalues -- -0.46264 -0.45721 -0.45320 -0.45097 -0.45030 Alpha occ. eigenvalues -- -0.44653 -0.44164 -0.44005 -0.43511 -0.43399 Alpha occ. eigenvalues -- -0.43023 -0.42815 -0.42483 -0.42348 -0.42101 Alpha occ. eigenvalues -- -0.41554 -0.41512 -0.41362 -0.41190 -0.40921 Alpha occ. eigenvalues -- -0.40883 -0.40155 -0.37722 -0.36097 -0.35767 Alpha occ. eigenvalues -- -0.35610 -0.35513 -0.29100 -0.28533 -0.21641 Alpha occ. eigenvalues -- -0.21597 -0.20548 Alpha virt. eigenvalues -- -0.05301 -0.05001 -0.01713 -0.01109 0.00059 Alpha virt. eigenvalues -- 0.00854 0.02295 0.02755 0.02865 0.04148 Alpha virt. eigenvalues -- 0.04227 0.05053 0.05284 0.05297 0.05653 Alpha virt. eigenvalues -- 0.06294 0.06434 0.06824 0.08828 0.09318 Alpha virt. eigenvalues -- 0.12147 0.12836 0.13802 0.14434 0.14706 Alpha virt. eigenvalues -- 0.16315 0.16650 0.17046 0.17310 0.18048 Alpha virt. eigenvalues -- 0.18335 0.19156 0.19945 0.20818 0.21036 Alpha virt. eigenvalues -- 0.21632 0.22869 0.24334 0.24385 0.24691 Alpha virt. eigenvalues -- 0.25536 0.25906 0.26540 0.26969 0.28286 Alpha virt. eigenvalues -- 0.28341 0.30009 0.30820 0.30885 0.31610 Alpha virt. eigenvalues -- 0.32159 0.32783 0.32880 0.34453 0.34599 Alpha virt. eigenvalues -- 0.35269 0.36934 0.37813 0.38939 0.40334 Alpha virt. eigenvalues -- 0.41556 0.42131 0.42226 0.42776 0.43781 Alpha virt. eigenvalues -- 0.44954 0.47120 0.49316 0.50537 0.50771 Alpha virt. eigenvalues -- 0.52014 0.55275 0.56025 0.56248 0.58072 Alpha virt. eigenvalues -- 0.58146 0.59614 0.62391 0.63440 0.65382 Alpha virt. eigenvalues -- 0.66097 0.67200 0.69382 0.69886 0.70244 Alpha virt. eigenvalues -- 0.70922 0.73279 0.73549 0.80195 0.80684 Alpha virt. eigenvalues -- 0.82681 0.82930 0.85500 0.88058 0.88352 Alpha virt. eigenvalues -- 0.89249 0.93855 0.94766 0.95818 0.97003 Alpha virt. eigenvalues -- 0.97491 1.03866 1.06285 1.06933 1.07527 Alpha virt. eigenvalues -- 1.08946 1.10219 1.10812 1.10884 1.11296 Alpha virt. eigenvalues -- 1.14352 1.14610 1.15622 1.16335 1.17251 Alpha virt. eigenvalues -- 1.17475 1.18974 1.20620 1.22458 1.23401 Alpha virt. eigenvalues -- 1.25444 1.30984 1.31990 1.34816 1.35925 Alpha virt. eigenvalues -- 1.37608 1.72700 1.82178 1.86170 1.86628 Alpha virt. eigenvalues -- 13.62396 16.36423 18.96441 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21337 -19.21337 -19.19172 -19.19156 -10.30099 1 1 Mo 1S 0.00032 0.00027 0.00046 0.00041 0.00002 2 2S 0.00005 0.00004 0.00018 0.00014 0.00003 3 3S -0.00138 -0.00115 -0.00083 -0.00067 0.00035 4 4PX 0.00001 0.00001 -0.00004 0.00003 0.00000 5 4PY -0.00004 -0.00004 0.00006 0.00004 0.00002 6 4PZ 0.00005 -0.00005 0.00000 0.00000 0.00181 7 5PX 0.00016 0.00014 -0.00117 0.00098 -0.00002 8 5PY -0.00054 -0.00044 0.00132 0.00119 0.00020 9 5PZ -0.00047 0.00056 0.00000 0.00000 0.01759 10 6PX 0.00001 0.00001 -0.00053 0.00048 0.00001 11 6PY -0.00012 -0.00010 0.00030 0.00036 0.00002 12 6PZ -0.00047 0.00056 0.00000 0.00000 -0.00091 13 7D 0 0.00005 0.00004 -0.00002 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 15 7D-1 -0.00001 0.00002 0.00000 0.00000 0.00009 16 7D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000 17 7D-2 0.00000 0.00000 -0.00001 0.00001 0.00000 18 8D 0 -0.00176 -0.00147 0.00066 0.00061 0.00035 19 8D+1 0.00002 -0.00002 0.00000 0.00000 -0.00006 20 8D-1 0.00010 -0.00011 0.00000 0.00000 -0.00089 21 8D+2 -0.00002 -0.00001 0.00011 0.00018 0.00001 22 8D-2 -0.00001 -0.00001 0.00085 -0.00075 0.00000 23 2 C 1S 0.00000 0.00000 -0.00001 0.00007 -0.00001 24 2S -0.00005 -0.00004 -0.00005 -0.00024 -0.00001 25 3S -0.00027 -0.00022 0.00016 0.00462 0.00014 26 4PX 0.00000 0.00000 0.00003 0.00013 0.00000 27 4PY 0.00000 0.00000 -0.00001 0.00010 0.00000 28 4PZ 0.00003 -0.00003 0.00000 0.00000 -0.00013 29 5PX -0.00018 -0.00015 0.00043 -0.00123 0.00008 30 5PY -0.00006 -0.00005 -0.00032 -0.00127 0.00006 31 5PZ 0.00025 -0.00030 0.00000 0.00000 -0.00268 32 3 O 1S 0.00000 0.00000 -0.00013 0.99883 0.00000 33 2S -0.00001 -0.00001 -0.00002 0.00684 0.00000 34 3S 0.00000 0.00000 0.00003 -0.00562 0.00002 35 4PX 0.00000 0.00000 0.00001 0.00117 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00136 0.00000 37 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 38 5PX 0.00003 0.00002 -0.00009 -0.00128 -0.00001 39 5PY 0.00000 0.00000 0.00007 -0.00150 -0.00001 40 5PZ -0.00004 0.00005 0.00000 0.00000 0.00068 41 4 C 1S 0.00000 0.00007 0.00000 0.00000 -0.67344 42 2S -0.00012 -0.00025 -0.00005 -0.00002 -0.01117 43 3S 0.00165 0.00463 -0.00009 -0.00013 0.01354 44 4PX 0.00000 0.00000 0.00001 -0.00001 0.00006 45 4PY 0.00000 -0.00003 -0.00001 -0.00001 -0.00007 46 4PZ 0.00007 0.00017 0.00000 0.00001 0.00193 47 5PX -0.00001 -0.00006 0.00032 -0.00027 -0.00004 48 5PY 0.00006 0.00015 -0.00031 -0.00030 -0.00019 49 5PZ 0.00043 -0.00160 -0.00008 -0.00011 0.00311 50 5 O 1S 0.09155 0.99462 0.00000 0.00000 0.00014 51 2S 0.00063 0.00682 -0.00001 -0.00001 -0.00018 52 3S -0.00051 -0.00557 0.00002 0.00000 0.00070 53 4PX 0.00000 0.00003 0.00000 0.00000 0.00000 54 4PY 0.00000 -0.00003 0.00000 0.00000 -0.00001 55 4PZ 0.00017 0.00179 0.00000 0.00000 0.00033 56 5PX 0.00000 -0.00003 -0.00006 0.00004 0.00003 57 5PY 0.00000 0.00002 0.00007 0.00006 0.00001 58 5PZ -0.00026 -0.00199 0.00000 0.00001 0.00025 59 6 C 1S 0.00000 0.00000 0.00007 -0.00001 -0.00001 60 2S -0.00004 -0.00004 -0.00026 -0.00005 -0.00001 61 3S -0.00038 -0.00031 0.00485 0.00014 0.00013 62 4PX 0.00000 0.00000 -0.00012 -0.00003 0.00000 63 4PY 0.00000 0.00000 0.00010 -0.00001 0.00000 64 4PZ 0.00002 -0.00002 0.00000 0.00000 -0.00014 65 5PX 0.00018 0.00015 0.00124 -0.00039 -0.00009 66 5PY -0.00006 -0.00005 -0.00118 -0.00030 0.00005 67 5PZ 0.00026 -0.00031 0.00000 0.00000 -0.00267 68 7 O 1S 0.00000 0.00000 0.99883 0.00013 0.00000 69 2S -0.00001 -0.00001 0.00684 -0.00002 -0.00001 70 3S 0.00002 0.00002 -0.00564 0.00005 0.00003 71 4PX 0.00000 0.00000 -0.00129 -0.00001 0.00000 72 4PY 0.00000 0.00000 0.00124 0.00000 0.00000 73 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 74 5PX -0.00004 -0.00003 0.00145 0.00008 0.00001 75 5PY 0.00001 0.00000 -0.00137 0.00007 -0.00001 76 5PZ -0.00005 0.00006 0.00000 0.00000 0.00068 77 8 C 1S 0.00007 -0.00001 0.00000 0.00000 0.73625 78 2S -0.00026 -0.00008 -0.00005 -0.00002 0.01216 79 3S 0.00485 0.00078 -0.00009 -0.00013 -0.01473 80 4PX 0.00000 0.00000 0.00001 -0.00001 -0.00006 81 4PY -0.00002 0.00001 -0.00001 -0.00001 0.00007 82 4PZ -0.00018 -0.00004 0.00000 -0.00001 0.00214 83 5PX -0.00006 0.00000 0.00032 -0.00027 0.00005 84 5PY 0.00015 0.00003 -0.00031 -0.00030 0.00016 85 5PZ 0.00150 -0.00071 0.00008 0.00011 0.00338 86 9 O 1S 0.99462 -0.09155 0.00000 0.00000 -0.00015 87 2S 0.00682 -0.00063 -0.00001 -0.00001 0.00018 88 3S -0.00557 0.00051 0.00002 0.00000 -0.00074 89 4PX 0.00003 0.00000 0.00000 0.00000 0.00000 90 4PY -0.00003 0.00000 0.00000 0.00000 0.00001 91 4PZ -0.00179 0.00016 0.00000 0.00000 0.00037 92 5PX -0.00003 0.00000 -0.00006 0.00004 -0.00004 93 5PY 0.00002 0.00000 0.00007 0.00006 -0.00001 94 5PZ 0.00200 -0.00011 0.00000 -0.00001 0.00024 95 10 P 1S -0.00001 -0.00001 0.00001 0.00002 0.00000 96 2S -0.00006 -0.00005 0.00006 -0.00015 -0.00002 97 3PX 0.00005 0.00004 -0.00002 -0.00003 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.00001 0.00001 99 3PZ -0.00001 0.00001 0.00000 0.00000 0.00024 100 4PX -0.00012 -0.00010 0.00028 -0.00003 0.00001 101 4PY 0.00015 0.00012 -0.00026 -0.00006 -0.00005 102 4PZ 0.00023 -0.00027 0.00000 0.00000 -0.00222 103 11 P 1S -0.00001 -0.00001 0.00003 -0.00001 0.00000 104 2S 0.00001 0.00001 -0.00016 0.00006 -0.00002 105 3PX -0.00003 -0.00003 0.00004 0.00000 0.00000 106 3PY 0.00001 0.00001 -0.00002 0.00006 0.00000 107 3PZ 0.00000 0.00001 0.00000 0.00000 0.00022 108 4PX 0.00006 0.00005 0.00000 -0.00022 0.00001 109 4PY 0.00000 0.00000 0.00000 -0.00048 -0.00003 110 4PZ 0.00021 -0.00026 0.00000 0.00000 -0.00217 111 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 112 2S -0.00005 -0.00001 0.00001 0.00000 0.00008 113 3S 0.00019 0.00001 0.00000 0.00009 -0.00104 114 4PX 0.00000 0.00001 -0.00001 0.00002 -0.00004 115 4PY -0.00001 -0.00001 0.00001 0.00000 0.00009 116 4PZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 117 5PX 0.00002 -0.00005 0.00003 -0.00002 0.00070 118 5PY -0.00007 -0.00001 0.00000 0.00004 0.00001 119 5PZ 0.00006 -0.00009 0.00000 0.00012 -0.00016 120 13 H 1S -0.00001 0.00003 0.00001 -0.00001 0.00003 121 2S 0.00000 -0.00009 -0.00004 0.00011 0.00008 122 14 H 1S -0.00001 0.00001 0.00000 0.00001 -0.00001 123 2S 0.00001 -0.00002 -0.00002 -0.00006 0.00058 124 15 H 1S -0.00001 -0.00002 0.00001 -0.00001 0.00000 125 2S 0.00001 0.00012 -0.00008 0.00000 -0.00015 126 16 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 127 2S -0.00002 -0.00004 0.00001 0.00000 -0.00007 128 3S 0.00004 0.00019 0.00000 0.00009 0.00105 129 4PX 0.00001 0.00000 -0.00001 0.00002 0.00004 130 4PY -0.00001 -0.00001 0.00001 0.00000 -0.00009 131 4PZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 132 5PX -0.00004 0.00003 0.00003 -0.00002 -0.00075 133 5PY -0.00002 -0.00007 0.00000 0.00004 0.00001 134 5PZ 0.00008 -0.00008 0.00000 -0.00012 -0.00017 135 17 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00002 136 2S -0.00002 0.00002 -0.00002 -0.00006 -0.00062 137 18 H 1S 0.00002 -0.00001 0.00001 -0.00001 -0.00003 138 2S -0.00009 0.00001 -0.00004 0.00011 -0.00010 139 19 H 1S -0.00003 -0.00001 0.00001 -0.00001 0.00001 140 2S 0.00012 -0.00001 -0.00008 0.00000 0.00014 141 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00002 0.00001 -0.00001 0.00006 0.00000 143 3S -0.00008 -0.00007 0.00009 -0.00030 0.00001 144 4PX 0.00001 0.00001 -0.00002 0.00001 0.00000 145 4PY 0.00000 0.00000 0.00000 -0.00002 0.00000 146 4PZ -0.00002 0.00002 0.00000 0.00000 0.00009 147 5PX 0.00003 0.00002 0.00004 -0.00017 -0.00002 148 5PY 0.00008 0.00007 -0.00010 0.00018 -0.00001 149 5PZ -0.00003 0.00003 0.00000 0.00000 0.00012 150 21 H 1S -0.00003 0.00000 0.00002 0.00000 0.00002 151 2S 0.00018 0.00004 -0.00013 0.00016 -0.00011 152 22 H 1S 0.00001 0.00000 0.00000 0.00003 0.00000 153 2S -0.00001 0.00000 0.00002 -0.00013 -0.00001 154 23 H 1S -0.00001 -0.00003 0.00002 0.00000 -0.00001 155 2S 0.00007 0.00017 -0.00013 0.00016 0.00007 156 24 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S -0.00002 -0.00005 -0.00001 0.00001 -0.00004 158 3S 0.00007 0.00023 -0.00002 -0.00001 0.00086 159 4PX -0.00002 -0.00001 -0.00001 0.00001 -0.00008 160 4PY -0.00002 0.00000 0.00000 0.00001 0.00002 161 4PZ -0.00001 0.00000 0.00000 0.00001 -0.00005 162 5PX 0.00003 -0.00008 0.00002 -0.00002 0.00011 163 5PY 0.00009 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0.00391 -0.00700 -0.02597 0.00267 -0.00785 198 2S -0.00036 -0.00262 -0.00743 0.00858 0.00861 199 35 H 1S 0.00192 -0.00236 -0.01169 0.00299 0.00566 200 2S -0.00155 0.00208 0.00391 -0.00177 -0.00098 161 162 163 164 165 161 4PZ 0.56389 162 5PX 0.00829 0.04854 163 5PY 0.00458 -0.00641 0.04691 164 5PZ 0.16836 0.00939 0.00014 0.05807 165 25 H 1S -0.03284 0.05772 0.05237 -0.00904 0.20619 166 2S 0.00483 0.05200 0.03382 0.00802 0.13362 167 26 H 1S 0.26296 -0.04225 0.02319 0.06993 -0.02238 168 2S 0.19812 -0.01998 0.01132 0.05774 -0.03353 169 27 H 1S 0.00378 0.03300 -0.08071 -0.00258 -0.02219 170 2S 0.03105 0.02765 -0.05313 0.01170 -0.03201 171 28 C 1S -0.00833 -0.00385 0.00679 -0.00466 0.00410 172 2S 0.01055 0.00370 -0.00943 0.00650 -0.00772 173 3S 0.06718 0.02332 -0.03479 0.02903 -0.02692 174 4PX 0.03222 0.00254 -0.00768 0.02554 -0.01342 175 4PY -0.04926 -0.03122 0.03154 -0.03568 0.01335 176 4PZ 0.01295 0.01944 0.00950 0.01526 -0.00189 177 5PX 0.02870 0.00156 -0.00167 0.01288 -0.00419 178 5PY 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0.00112 -0.00163 198 2S 0.00639 0.00569 0.00039 -0.00387 0.01042 199 35 H 1S 0.01006 0.00729 0.00567 0.00025 0.00088 200 2S -0.00124 0.00267 0.00166 -0.00448 -0.00015 166 167 168 169 170 166 2S 0.11264 167 26 H 1S -0.03868 0.20666 168 2S -0.02057 0.12079 0.08745 169 27 H 1S -0.03656 -0.01968 -0.02963 0.20616 170 2S -0.01839 -0.02585 -0.01262 0.11487 0.08017 171 28 C 1S -0.00073 0.00173 -0.00247 -0.00851 -0.00795 172 2S -0.00215 -0.00169 0.00336 0.01402 0.01454 173 3S -0.00391 -0.01101 0.00573 0.05875 0.05965 174 4PX 0.00576 0.00120 0.00001 0.01381 0.02804 175 4PY 0.00914 0.00782 -0.00302 -0.03895 -0.04748 176 4PZ -0.00365 -0.00750 0.00125 0.00970 0.02725 177 5PX 0.00407 0.00712 0.00526 0.00204 0.00819 178 5PY 0.00035 0.00425 -0.00163 -0.02758 -0.02822 179 5PZ 0.00492 -0.00193 0.00100 -0.00359 0.00416 180 29 H 1S -0.00234 0.00226 -0.00238 -0.01204 -0.02486 181 2S -0.00012 0.00361 -0.00393 -0.02753 -0.03388 182 30 H 1S -0.00297 -0.00132 0.00410 0.00246 0.00563 183 2S -0.00463 0.00593 0.00625 -0.00174 -0.00125 184 31 H 1S 0.00985 0.00085 0.00037 0.00312 0.00822 185 2S 0.01597 -0.00377 -0.00422 -0.00083 0.00038 186 32 C 1S -0.00036 -0.00837 -0.00705 0.00192 -0.00155 187 2S -0.00262 0.01365 0.01345 -0.00236 0.00208 188 3S -0.00743 0.05839 0.05796 -0.01169 0.00391 189 4PX 0.00859 -0.01669 -0.00491 0.00300 -0.00177 190 4PY 0.00860 0.00213 0.00224 0.00565 -0.00098 191 4PZ -0.00639 0.03988 0.06467 -0.01007 0.00124 192 5PX 0.00569 -0.01985 -0.01275 0.00729 0.00267 193 5PY 0.00040 0.00349 0.00218 0.00566 0.00166 194 5PZ 0.00387 0.01807 0.02632 -0.00025 0.00448 195 33 H 1S -0.00243 -0.01215 -0.02694 0.00254 -0.00183 196 2S 0.00068 -0.02694 -0.03413 0.00471 -0.00223 197 34 H 1S 0.01042 0.00270 0.00914 0.00088 -0.00016 198 2S 0.01634 -0.00243 0.00068 -0.00374 -0.00377 199 35 H 1S -0.00374 0.00254 0.00471 -0.00103 0.00359 200 2S -0.00377 -0.00183 -0.00223 0.00359 0.00443 171 172 173 174 175 171 28 C 1S 2.07843 172 2S -0.13754 0.33103 173 3S -0.23557 0.38029 0.54215 174 4PX 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5PZ 0.00465 -0.00649 -0.02897 -0.02554 0.03563 195 33 H 1S 0.00173 -0.00169 -0.01101 0.00120 0.00783 196 2S -0.00246 0.00336 0.00573 0.00002 -0.00302 197 34 H 1S 0.00410 -0.00772 -0.02692 -0.01342 0.01335 198 2S -0.00073 -0.00215 -0.00391 0.00575 0.00915 199 35 H 1S -0.00851 0.01402 0.05875 0.01381 -0.03896 200 2S -0.00795 0.01454 0.05964 0.02806 -0.04750 176 177 178 179 180 176 4PZ 0.56821 177 5PX 0.00001 0.04616 178 5PY -0.00002 -0.00669 0.07206 179 5PZ 0.15212 0.00000 -0.00002 0.04296 180 29 H 1S -0.25406 -0.04354 0.01971 -0.06803 0.20731 181 2S -0.17459 -0.03519 0.02928 -0.04532 0.12637 182 30 H 1S 0.25381 -0.04360 0.01980 0.06796 -0.02096 183 2S 0.17438 -0.03523 0.02934 0.04525 -0.03209 184 31 H 1S 0.00004 0.07352 0.04091 0.00001 -0.02207 185 2S 0.00000 0.04452 0.04791 -0.00001 -0.03411 186 32 C 1S -0.00782 0.00527 -0.00579 -0.00436 0.00189 187 2S 0.01226 -0.00775 0.00674 0.00467 -0.00190 188 3S 0.06160 -0.02523 0.03576 0.01834 -0.01378 189 4PX -0.02487 0.00267 -0.03903 -0.01597 0.01052 190 4PY 0.01220 -0.00439 0.03255 -0.01176 -0.00452 191 4PZ 0.01282 -0.02870 0.03255 0.00651 -0.00186 192 5PX -0.01941 0.00158 -0.01460 -0.00722 0.00630 193 5PY -0.00953 -0.00168 0.01624 -0.00694 0.00569 194 5PZ 0.01519 -0.01288 0.01509 0.00523 -0.00054 195 33 H 1S 0.00749 0.00712 0.00425 0.00193 -0.00132 196 2S -0.00124 0.00526 -0.00163 -0.00099 0.00409 197 34 H 1S 0.00186 -0.00418 0.00452 -0.00766 0.00075 198 2S 0.00365 0.00408 0.00034 -0.00492 -0.00297 199 35 H 1S -0.00964 0.00204 -0.02757 0.00363 0.00246 200 2S -0.02717 0.00819 -0.02822 -0.00411 0.00563 181 182 183 184 185 181 2S 0.09605 182 30 H 1S -0.03209 0.20731 183 2S -0.01822 0.12638 0.09607 184 31 H 1S -0.03455 -0.02207 -0.03455 0.20621 185 2S -0.01797 -0.03411 -0.01798 0.12793 0.10501 186 32 C 1S -0.00243 -0.00837 -0.00782 0.00399 -0.00075 187 2S 0.00295 0.01375 0.01482 -0.00732 -0.00186 188 3S 0.00262 0.05567 0.06152 -0.02467 -0.00315 189 4PX -0.00358 -0.02682 -0.03687 0.00429 0.01514 190 4PY -0.00110 0.01614 0.04334 -0.01085 0.00073 191 4PZ -0.00283 0.02952 0.03981 -0.01535 -0.00287 192 5PX -0.00016 -0.01593 -0.01892 -0.00123 0.00213 193 5PY 0.00590 0.00048 0.01129 0.00123 0.00589 194 5PZ 0.00032 0.02080 0.02304 -0.00744 0.00026 195 33 H 1S 0.00593 0.00226 0.00361 0.00085 -0.00377 196 2S 0.00625 -0.00238 -0.00393 0.00037 -0.00422 197 34 H 1S -0.00100 0.00292 0.00988 -0.00194 0.01111 198 2S -0.00463 -0.00234 -0.00012 0.00985 0.01597 199 35 H 1S -0.00174 -0.01204 -0.02754 0.00312 -0.00082 200 2S -0.00124 -0.02486 -0.03388 0.00822 0.00038 186 187 188 189 190 186 32 C 1S 2.07829 187 2S -0.13792 0.33166 188 3S -0.23202 0.37867 0.52041 189 4PX 0.00116 0.00607 -0.08606 0.56017 190 4PY 0.00088 -0.00253 -0.00238 -0.00380 0.57841 191 4PZ -0.00119 -0.00864 0.10305 0.01336 0.00071 192 5PX 0.00486 -0.00539 -0.04261 0.15540 -0.01096 193 5PY -0.00403 0.00561 0.01278 -0.01509 0.15763 194 5PZ -0.01041 0.01226 0.06550 -0.01014 -0.00219 195 33 H 1S -0.05691 0.11236 0.10284 -0.15800 0.05534 196 2S 0.00441 0.00744 -0.02255 -0.08634 0.03196 197 34 H 1S -0.05653 0.11056 0.09780 0.23048 0.20286 198 2S 0.00844 -0.00014 -0.03777 0.19580 0.14484 199 35 H 1S -0.05720 0.11235 0.11025 0.11033 -0.29250 200 2S 0.00457 0.00730 -0.01761 0.08637 -0.18815 191 192 193 194 195 191 4PZ 0.56391 192 5PX -0.00828 0.04855 193 5PY -0.00457 -0.00643 0.04691 194 5PZ 0.16836 -0.00939 -0.00013 0.05805 195 33 H 1S -0.26316 -0.04219 0.02310 -0.07000 0.20666 196 2S -0.19822 -0.01993 0.01124 -0.05777 0.12078 197 34 H 1S 0.03280 0.05771 0.05238 0.00903 -0.02238 198 2S -0.00484 0.05200 0.03381 -0.00801 -0.03868 199 35 H 1S -0.00334 0.03300 -0.08070 0.00271 -0.01968 200 2S -0.03074 0.02765 -0.05314 -0.01161 -0.02585 196 197 198 199 200 196 2S 0.08744 197 34 H 1S -0.03353 0.20619 198 2S -0.02057 0.13363 0.11265 199 35 H 1S -0.02963 -0.02219 -0.03657 0.20616 200 2S -0.01262 -0.03200 -0.01839 0.11486 0.08016 Full Mulliken population analysis: 1 2 3 4 5 1 1 Mo 1S 1.99188 2 2S 0.04232 0.10883 3 3S -0.01386 0.00330 0.05320 4 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O 1S 1.99921 33 2S 0.97511 34 3S 0.86357 35 4PX 1.13577 36 4PY 1.13927 37 4PZ 1.11794 38 5PX 0.29631 39 5PY 0.26546 40 5PZ 0.38573 41 4 C 1S 1.99860 42 2S 0.86183 43 3S 0.67795 44 4PX 0.59664 45 4PY 0.59448 46 4PZ 0.95254 47 5PX 0.12497 48 5PY 0.12543 49 5PZ 0.07353 50 5 O 1S 1.99921 51 2S 0.97721 52 3S 0.86115 53 4PX 1.11753 54 4PY 1.11686 55 4PZ 1.15571 56 5PX 0.38787 57 5PY 0.38779 58 5PZ 0.16888 59 6 C 1S 1.99861 60 2S 0.85059 61 3S 0.67664 62 4PX 0.78836 63 4PY 0.78360 64 4PZ 0.60298 65 5PX 0.09774 66 5PY 0.09805 67 5PZ 0.13735 68 7 O 1S 1.99921 69 2S 0.97441 70 3S 0.86564 71 4PX 1.13672 72 4PY 1.13819 73 4PZ 1.11809 74 5PX 0.27709 75 5PY 0.28544 76 5PZ 0.38671 77 8 C 1S 1.99860 78 2S 0.86183 79 3S 0.67797 80 4PX 0.59664 81 4PY 0.59448 82 4PZ 0.95254 83 5PX 0.12496 84 5PY 0.12543 85 5PZ 0.07353 86 9 O 1S 1.99921 87 2S 0.97721 88 3S 0.86115 89 4PX 1.11753 90 4PY 1.11686 91 4PZ 1.15571 92 5PX 0.38787 93 5PY 0.38779 94 5PZ 0.16888 95 10 P 1S 0.83868 96 2S 0.79595 97 3PX 0.62563 98 3PY 0.57596 99 3PZ 0.54086 100 4PX 0.44253 101 4PY 0.32364 102 4PZ 0.20686 103 11 P 1S 0.83871 104 2S 0.79731 105 3PX 0.62315 106 3PY 0.58795 107 3PZ 0.53353 108 4PX 0.42405 109 4PY 0.33611 110 4PZ 0.19862 111 12 C 1S 1.99809 112 2S 0.70526 113 3S 0.81013 114 4PX 0.93110 115 4PY 0.90899 116 4PZ 0.90536 117 5PX 0.20161 118 5PY 0.19516 119 5PZ 0.19007 120 13 H 1S 0.51136 121 2S 0.23086 122 14 H 1S 0.51233 123 2S 0.25590 124 15 H 1S 0.51455 125 2S 0.25220 126 16 C 1S 1.99809 127 2S 0.70526 128 3S 0.81012 129 4PX 0.93109 130 4PY 0.90897 131 4PZ 0.90537 132 5PX 0.20161 133 5PY 0.19514 134 5PZ 0.19008 135 17 H 1S 0.51233 136 2S 0.25589 137 18 H 1S 0.51136 138 2S 0.23086 139 19 H 1S 0.51455 140 2S 0.25223 141 20 C 1S 1.99809 142 2S 0.70658 143 3S 0.80680 144 4PX 0.87155 145 4PY 0.93159 146 4PZ 0.94309 147 5PX 0.16392 148 5PY 0.18822 149 5PZ 0.23159 150 21 H 1S 0.51113 151 2S 0.23148 152 22 H 1S 0.51278 153 2S 0.26213 154 23 H 1S 0.51113 155 2S 0.23148 156 24 C 1S 1.99808 157 2S 0.70598 158 3S 0.80658 159 4PX 0.90495 160 4PY 0.94168 161 4PZ 0.90045 162 5PX 0.18784 163 5PY 0.21410 164 5PZ 0.18117 165 25 H 1S 0.51264 166 2S 0.26093 167 26 H 1S 0.51209 168 2S 0.23770 169 27 H 1S 0.51085 170 2S 0.22608 171 28 C 1S 1.99810 172 2S 0.70515 173 3S 0.80824 174 4PX 0.93318 175 4PY 0.87790 176 4PZ 0.93103 177 5PX 0.21025 178 5PY 0.17620 179 5PZ 0.21143 180 29 H 1S 0.51376 181 2S 0.25148 182 30 H 1S 0.51376 183 2S 0.25150 184 31 H 1S 0.51207 185 2S 0.24922 186 32 C 1S 1.99808 187 2S 0.70598 188 3S 0.80659 189 4PX 0.90489 190 4PY 0.94168 191 4PZ 0.90052 192 5PX 0.18779 193 5PY 0.21406 194 5PZ 0.18124 195 33 H 1S 0.51209 196 2S 0.23769 197 34 H 1S 0.51264 198 2S 0.26093 199 35 H 1S 0.51085 200 2S 0.22607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 13.598258 -0.008941 0.001341 0.007307 0.007798 -0.003736 2 C -0.008941 5.487911 0.557870 -0.001614 -0.000407 0.008650 3 O 0.001341 0.557870 7.622094 -0.000897 0.000060 -0.001576 4 C 0.007307 -0.001614 -0.000897 5.426371 0.558047 -0.000467 5 O 0.007798 -0.000407 0.000060 0.558047 7.608433 -0.000249 6 C -0.003736 0.008650 -0.001576 -0.000467 -0.000249 5.480243 7 O 0.001990 -0.001276 0.000103 -0.000664 0.000049 0.553185 8 C 0.007282 -0.001611 -0.000897 -0.016010 0.000059 -0.000468 9 O 0.007798 -0.000407 0.000060 0.000059 0.000000 -0.000249 10 P 0.183287 -0.010556 0.000040 0.018759 -0.001340 0.007550 11 P 0.185919 0.002409 -0.001209 0.018609 -0.001603 -0.010404 12 C -0.030106 0.000381 0.000004 -0.002392 0.000176 0.000182 13 H 0.001168 0.000018 -0.000001 0.001335 0.000390 0.000000 14 H 0.004131 -0.000006 0.000000 0.000132 -0.000001 -0.000001 15 H 0.001515 -0.000012 0.000000 -0.000252 -0.000038 0.000001 16 C -0.030107 0.000381 0.000004 0.000186 -0.000001 0.000182 17 H 0.004131 -0.000006 0.000000 -0.000001 0.000000 -0.000001 18 H 0.001167 0.000018 -0.000001 -0.000010 0.000000 0.000000 19 H 0.001515 -0.000012 0.000000 0.000003 0.000000 0.000001 20 C -0.032912 -0.000633 0.001853 -0.000910 0.000090 0.000225 21 H 0.001545 0.000171 -0.000244 -0.000021 0.000000 0.000000 22 H 0.004039 0.000252 0.000002 0.000007 0.000000 -0.000001 23 H 0.001544 0.000172 -0.000244 0.000031 -0.000005 0.000000 24 C -0.037722 0.000224 0.000000 0.000247 -0.000002 -0.001339 25 H 0.004530 -0.000001 0.000000 -0.000003 0.000000 0.000027 26 H 0.001316 0.000001 0.000000 -0.000009 0.000000 -0.000082 27 H 0.001282 0.000000 0.000000 0.000003 0.000000 0.001527 28 C -0.026764 0.000140 0.000000 -0.000902 0.000059 0.000604 29 H 0.001075 0.000000 0.000000 0.000034 -0.000003 0.000000 30 H 0.001073 0.000000 0.000000 -0.000014 0.000000 0.000000 31 H 0.003931 -0.000001 0.000000 0.000013 0.000000 -0.000005 32 C -0.037755 0.000225 0.000000 -0.001944 0.000553 -0.001338 33 H 0.001319 0.000001 0.000000 0.001297 0.000203 -0.000082 34 H 0.004532 -0.000001 0.000000 0.000139 0.000000 0.000027 35 H 0.001279 0.000000 0.000000 -0.000491 -0.000055 0.001533 7 8 9 10 11 12 1 Mo 0.001990 0.007282 0.007798 0.183287 0.185919 -0.030106 2 C -0.001276 -0.001611 -0.000407 -0.010556 0.002409 0.000381 3 O 0.000103 -0.000897 0.000060 0.000040 -0.001209 0.000004 4 C -0.000664 -0.016010 0.000059 0.018759 0.018609 -0.002392 5 O 0.000049 0.000059 0.000000 -0.001340 -0.001603 0.000176 6 C 0.553185 -0.000468 -0.000249 0.007550 -0.010404 0.000182 7 O 7.629213 -0.000664 0.000049 -0.001311 0.000041 0.000000 8 C -0.000664 5.426406 0.558049 0.018748 0.018608 0.000186 9 O 0.000049 0.558049 7.608426 -0.001341 -0.001603 -0.000001 10 P -0.001311 0.018748 -0.001341 3.628176 0.008385 -0.001512 11 P 0.000041 0.018608 -0.001603 0.008385 3.616775 0.249021 12 C 0.000000 0.000186 -0.000001 -0.001512 0.249021 5.772080 13 H 0.000000 -0.000010 0.000000 -0.000022 -0.026907 0.343085 14 H 0.000000 -0.000001 0.000000 0.000033 -0.031127 0.329217 15 H 0.000000 0.000003 0.000000 -0.000040 -0.027343 0.337008 16 C 0.000000 -0.002392 0.000176 -0.001511 0.249019 -0.079262 17 H 0.000000 0.000132 -0.000001 0.000033 -0.031126 0.000281 18 H 0.000000 0.001335 0.000390 -0.000022 -0.026907 0.003062 19 H 0.000000 -0.000252 -0.000038 -0.000038 -0.027341 0.000545 20 C 0.000000 -0.000911 0.000090 0.000222 0.265927 -0.079395 21 H 0.000000 0.000031 -0.000005 -0.000001 -0.027894 0.003108 22 H 0.000000 0.000007 0.000000 -0.000002 -0.031181 0.000358 23 H 0.000000 -0.000021 0.000000 -0.000001 -0.027894 0.000860 24 C 0.000160 -0.001946 0.000556 0.260977 0.000167 -0.000012 25 H -0.000002 0.000139 0.000000 -0.031539 -0.000002 0.000000 26 H 0.000001 0.001295 0.000202 -0.026713 0.000005 0.000000 27 H 0.000236 -0.000491 -0.000056 -0.028176 -0.000005 0.000000 28 C -0.000008 -0.000899 0.000059 0.236158 -0.003525 -0.000676 29 H 0.000000 -0.000014 0.000000 -0.026229 0.000200 -0.000236 30 H 0.000000 0.000034 -0.000003 -0.026227 0.000201 -0.000191 31 H 0.000000 0.000013 0.000000 -0.030246 0.000063 0.000038 32 C 0.000158 0.000247 -0.000002 0.260994 0.000168 -0.000047 33 H 0.000001 -0.000009 0.000000 -0.026714 0.000005 -0.000010 34 H -0.000002 -0.000003 0.000000 -0.031541 -0.000002 0.000001 35 H 0.000238 0.000003 0.000000 -0.028177 -0.000005 0.000001 13 14 15 16 17 18 1 Mo 0.001168 0.004131 0.001515 -0.030107 0.004131 0.001167 2 C 0.000018 -0.000006 -0.000012 0.000381 -0.000006 0.000018 3 O -0.000001 0.000000 0.000000 0.000004 0.000000 -0.000001 4 C 0.001335 0.000132 -0.000252 0.000186 -0.000001 -0.000010 5 O 0.000390 -0.000001 -0.000038 -0.000001 0.000000 0.000000 6 C 0.000000 -0.000001 0.000001 0.000182 -0.000001 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C -0.000010 -0.000001 0.000003 -0.002392 0.000132 0.001335 9 O 0.000000 0.000000 0.000000 0.000176 -0.000001 0.000390 10 P -0.000022 0.000033 -0.000040 -0.001511 0.000033 -0.000022 11 P -0.026907 -0.031127 -0.027343 0.249019 -0.031126 -0.026907 12 C 0.343085 0.329217 0.337008 -0.079262 0.000281 0.003062 13 H 0.449672 -0.016444 -0.014112 0.003062 -0.000001 -0.000023 14 H -0.016444 0.494989 -0.017125 0.000281 0.001807 -0.000001 15 H -0.014112 -0.017125 0.478295 0.000545 -0.000107 -0.000006 16 C 0.003062 0.000281 0.000545 5.772072 0.329223 0.343084 17 H -0.000001 0.001807 -0.000107 0.329223 0.494977 -0.016445 18 H -0.000023 -0.000001 -0.000006 0.343084 -0.016445 0.449669 19 H -0.000006 -0.000107 0.000357 0.337005 -0.017125 -0.014113 20 C 0.000739 0.000768 0.003142 -0.079394 0.000768 0.000738 21 H -0.000010 0.000008 -0.000025 0.000860 -0.000126 0.000377 22 H -0.000088 0.001819 0.000004 0.000358 0.001819 -0.000088 23 H 0.000377 -0.000126 -0.000012 0.003108 0.000008 -0.000010 24 C 0.000000 0.000000 0.000002 -0.000047 0.000000 -0.000003 25 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 -0.000010 0.000000 -0.000001 27 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 28 C 0.000024 -0.000018 0.001594 -0.000686 -0.000018 0.000025 29 H -0.000019 0.000006 0.003445 -0.000189 -0.000001 0.000002 30 H 0.000002 -0.000001 -0.000104 -0.000233 0.000005 -0.000019 31 H 0.000000 0.000000 0.000014 0.000038 0.000000 0.000000 32 C -0.000003 0.000000 0.000002 -0.000012 0.000000 0.000000 33 H -0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 Mo 0.001515 -0.032912 0.001545 0.004039 0.001544 -0.037722 2 C -0.000012 -0.000633 0.000171 0.000252 0.000172 0.000224 3 O 0.000000 0.001853 -0.000244 0.000002 -0.000244 0.000000 4 C 0.000003 -0.000910 -0.000021 0.000007 0.000031 0.000247 5 O 0.000000 0.000090 0.000000 0.000000 -0.000005 -0.000002 6 C 0.000001 0.000225 0.000000 -0.000001 0.000000 -0.001339 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000160 8 C -0.000252 -0.000911 0.000031 0.000007 -0.000021 -0.001946 9 O -0.000038 0.000090 -0.000005 0.000000 0.000000 0.000556 10 P -0.000038 0.000222 -0.000001 -0.000002 -0.000001 0.260977 11 P -0.027341 0.265927 -0.027894 -0.031181 -0.027894 0.000167 12 C 0.000545 -0.079395 0.003108 0.000358 0.000860 -0.000012 13 H -0.000006 0.000739 -0.000010 -0.000088 0.000377 0.000000 14 H -0.000107 0.000768 0.000008 0.001819 -0.000126 0.000000 15 H 0.000357 0.003142 -0.000025 0.000004 -0.000012 0.000002 16 C 0.337005 -0.079394 0.000860 0.000358 0.003108 -0.000047 17 H -0.017125 0.000768 -0.000126 0.001819 0.000008 0.000000 18 H -0.014113 0.000738 0.000377 -0.000088 -0.000010 -0.000003 19 H 0.478332 0.003142 -0.000012 0.000004 -0.000025 0.000002 20 C 0.003142 5.744493 0.343448 0.326502 0.343449 -0.000001 21 H -0.000012 0.343448 0.451006 -0.017149 -0.012462 0.000000 22 H 0.000004 0.326502 -0.017149 0.505391 -0.017149 0.000000 23 H -0.000025 0.343449 -0.012462 -0.017149 0.451003 0.000000 24 C 0.000002 -0.000001 0.000000 0.000000 0.000000 5.755902 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.328594 26 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.340758 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.344145 28 C 0.001584 -0.000026 0.000000 0.000000 0.000000 -0.082166 29 H -0.000104 0.000003 0.000000 0.000000 0.000000 0.003252 30 H 0.003452 0.000003 0.000000 0.000000 0.000000 0.000966 31 H 0.000014 0.000000 0.000000 0.000000 0.000000 0.000318 32 C 0.000002 -0.000001 0.000000 0.000000 0.000000 -0.076355 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002976 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000270 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000897 25 26 27 28 29 30 1 Mo 0.004530 0.001316 0.001282 -0.026764 0.001075 0.001073 2 C -0.000001 0.000001 0.000000 0.000140 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.000003 -0.000009 0.000003 -0.000902 0.000034 -0.000014 5 O 0.000000 0.000000 0.000000 0.000059 -0.000003 0.000000 6 C 0.000027 -0.000082 0.001527 0.000604 0.000000 0.000000 7 O -0.000002 0.000001 0.000236 -0.000008 0.000000 0.000000 8 C 0.000139 0.001295 -0.000491 -0.000899 -0.000014 0.000034 9 O 0.000000 0.000202 -0.000056 0.000059 0.000000 -0.000003 10 P -0.031539 -0.026713 -0.028176 0.236158 -0.026229 -0.026227 11 P -0.000002 0.000005 -0.000005 -0.003525 0.000200 0.000201 12 C 0.000000 0.000000 0.000000 -0.000676 -0.000236 -0.000191 13 H 0.000000 0.000000 0.000000 0.000024 -0.000019 0.000002 14 H 0.000000 0.000000 0.000000 -0.000018 0.000006 -0.000001 15 H 0.000000 0.000000 0.000000 0.001594 0.003445 -0.000104 16 C 0.000001 -0.000010 0.000001 -0.000686 -0.000189 -0.000233 17 H 0.000000 0.000000 0.000000 -0.000018 -0.000001 0.000005 18 H 0.000000 -0.000001 0.000000 0.000025 0.000002 -0.000019 19 H 0.000000 -0.000001 0.000000 0.001584 -0.000104 0.003452 20 C 0.000000 0.000000 0.000000 -0.000026 0.000003 0.000003 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.328594 0.340758 0.344145 -0.082166 0.003252 0.000966 25 H 0.501379 -0.017535 -0.016274 0.000464 0.000001 -0.000141 26 H -0.017535 0.459124 -0.012629 0.000842 -0.000014 0.000414 27 H -0.016274 -0.012629 0.443256 0.003044 -0.000024 -0.000004 28 C 0.000464 0.000842 0.003044 5.793168 0.338788 0.338778 29 H 0.000001 -0.000014 -0.000024 0.338788 0.475995 -0.015713 30 H -0.000141 0.000414 -0.000004 0.338778 -0.015713 0.476030 31 H 0.001940 -0.000119 0.000004 0.329656 -0.016253 -0.016254 32 C 0.000270 0.002977 0.000897 -0.082170 0.000966 0.003252 33 H 0.000005 -0.000024 -0.000009 0.000842 0.000414 -0.000014 34 H 0.001822 0.000005 -0.000111 0.000465 -0.000141 0.000001 35 H -0.000111 -0.000009 0.000317 0.003044 -0.000004 -0.000024 31 32 33 34 35 1 Mo 0.003931 -0.037755 0.001319 0.004532 0.001279 2 C -0.000001 0.000225 0.000001 -0.000001 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000013 -0.001944 0.001297 0.000139 -0.000491 5 O 0.000000 0.000553 0.000203 0.000000 -0.000055 6 C -0.000005 -0.001338 -0.000082 0.000027 0.001533 7 O 0.000000 0.000158 0.000001 -0.000002 0.000238 8 C 0.000013 0.000247 -0.000009 -0.000003 0.000003 9 O 0.000000 -0.000002 0.000000 0.000000 0.000000 10 P -0.030246 0.260994 -0.026714 -0.031541 -0.028177 11 P 0.000063 0.000168 0.000005 -0.000002 -0.000005 12 C 0.000038 -0.000047 -0.000010 0.000001 0.000001 13 H 0.000000 -0.000003 -0.000001 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000014 0.000002 -0.000001 0.000000 0.000000 16 C 0.000038 -0.000012 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 0.000014 0.000002 0.000000 0.000000 0.000000 20 C 0.000000 -0.000001 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 0.000318 -0.076355 0.002976 0.000270 0.000897 25 H 0.001940 0.000270 0.000005 0.001822 -0.000111 26 H -0.000119 0.002977 -0.000024 0.000005 -0.000009 27 H 0.000004 0.000897 -0.000009 -0.000111 0.000317 28 C 0.329656 -0.082170 0.000842 0.000465 0.003044 29 H -0.016253 0.000966 0.000414 -0.000141 -0.000004 30 H -0.016254 0.003252 -0.000014 0.000001 -0.000024 31 H 0.485988 0.000319 -0.000119 0.001940 0.000004 32 C 0.000319 5.755926 0.340758 0.328586 0.344146 33 H -0.000119 0.340758 0.459102 -0.017533 -0.012627 34 H 0.001940 0.328586 -0.017533 0.501392 -0.016274 35 H 0.000004 0.344146 -0.012627 -0.016274 0.443235 Mulliken atomic charges: 1 1 Mo 0.165970 2 C -0.033337 3 O -0.178360 4 C -0.005975 5 O -0.172211 6 C -0.033936 7 O -0.181498 8 C -0.005978 9 O -0.172207 10 P 0.649901 11 P 0.660557 12 C -0.845751 13 H 0.257778 14 H 0.231769 15 H 0.233250 16 C -0.845739 17 H 0.231775 18 H 0.257782 19 H 0.233217 20 C -0.841419 21 H 0.257395 22 H 0.225096 23 H 0.257397 24 C -0.840819 25 H 0.226436 26 H 0.250204 27 H 0.263066 28 C -0.851480 29 H 0.234767 30 H 0.234735 31 H 0.238705 32 C -0.840817 33 H 0.250221 34 H 0.226428 35 H 0.263080 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.165970 2 C -0.033337 3 O -0.178360 4 C -0.005975 5 O -0.172211 6 C -0.033936 7 O -0.181498 8 C -0.005978 9 O -0.172207 10 P 0.649901 11 P 0.660557 12 C -0.122955 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.122965 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 C -0.101531 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C -0.101113 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 C -0.143273 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 C -0.101089 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Mo -2.028528 2 C 1.203820 3 O -0.949175 4 C 1.228522 5 O -0.896414 6 C 1.185345 7 O -0.944485 8 C 1.228528 9 O -0.896415 10 P 0.899563 11 P 0.886562 12 C -0.215073 13 H 0.044863 14 H -0.013146 15 H 0.022452 16 C -0.215068 17 H -0.013144 18 H 0.044864 19 H 0.022437 20 C -0.198982 21 H 0.041697 22 H -0.015862 23 H 0.041701 24 C -0.211443 25 H -0.010090 26 H 0.041742 27 H 0.045484 28 C -0.235591 29 H 0.029675 30 H 0.029653 31 H -0.019220 32 C -0.211447 33 H 0.041754 34 H -0.010091 35 H 0.045514 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.028528 2 C 1.203820 3 O -0.949175 4 C 1.228522 5 O -0.896414 6 C 1.185345 7 O -0.944485 8 C 1.228528 9 O -0.896415 10 P 0.899563 11 P 0.886562 12 C -0.160905 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.160912 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 C -0.131445 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C -0.134307 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 C -0.195483 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 C -0.134271 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4977.2647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1678 Y= 8.8771 Z= -0.0001 Tot= 8.8787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.7983 YY= -139.7619 ZZ= -144.5891 XY= 0.3243 XZ= 0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.9181 YY= -5.0455 ZZ= -9.8727 XY= 0.3243 XZ= 0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5530 YYY= 35.0707 ZZZ= -0.0019 XYY= 1.9702 XXY= 45.5912 XXZ= -0.0002 XZZ= -0.5521 YZZ= 2.4508 YYZ= 0.0012 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3045.0082 YYYY= -2459.4673 ZZZZ= -1791.5868 XXXY= 5.6732 XXXZ= 0.0087 YYYX= -5.4389 YYYZ= 0.0248 ZZZX= 0.0128 ZZZY= 0.0054 XXYY= -965.5907 XXZZ= -763.9761 YYZZ= -635.3313 XXYZ= 0.0029 YYXZ= -0.0050 ZZXY= 2.2046 N-N= 1.241240916354D+03 E-N=-4.261057952128D+03 KE= 7.159197170582D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21337 29.12428 2 (A)--O -19.21337 29.12429 3 (A)--O -19.19172 29.12439 4 (A)--O -19.19156 29.12436 5 (A)--O -10.30099 15.96777 6 (A)--O -10.30098 15.96840 7 (A)--O -10.28609 15.96782 8 (A)--O -10.28595 15.96785 9 (A)--O -10.20890 15.96384 10 (A)--O -10.20458 15.96344 11 (A)--O -10.20457 15.96412 12 (A)--O -10.19971 15.96349 13 (A)--O -10.19970 15.96405 14 (A)--O -10.19890 15.96374 15 (A)--O -2.44392 1.18092 16 (A)--O -1.47342 1.79444 17 (A)--O -1.46856 1.80198 18 (A)--O -1.46841 1.80198 19 (A)--O -1.12688 2.82066 20 (A)--O -1.12615 2.82256 21 (A)--O -1.10458 2.81051 22 (A)--O -1.10391 2.81517 23 (A)--O -0.79101 0.91964 24 (A)--O -0.78889 0.93388 25 (A)--O -0.71968 1.29629 26 (A)--O -0.71862 1.30228 27 (A)--O -0.71414 1.30783 28 (A)--O -0.71368 1.30322 29 (A)--O -0.57516 1.02880 30 (A)--O -0.56710 0.83814 31 (A)--O -0.55478 1.96338 32 (A)--O -0.53678 2.52456 33 (A)--O -0.53072 2.33763 34 (A)--O -0.52441 2.43478 35 (A)--O -0.47026 0.95229 36 (A)--O -0.46264 0.89857 37 (A)--O -0.45721 0.91834 38 (A)--O -0.45320 1.10740 39 (A)--O -0.45097 1.05452 40 (A)--O -0.45030 0.98446 41 (A)--O -0.44653 1.61380 42 (A)--O -0.44164 1.64815 43 (A)--O -0.44005 1.56746 44 (A)--O -0.43511 1.71411 45 (A)--O -0.43399 1.74163 46 (A)--O -0.43023 1.40850 47 (A)--O -0.42815 1.13614 48 (A)--O -0.42483 1.25971 49 (A)--O -0.42348 1.21859 50 (A)--O -0.42101 1.67661 51 (A)--O -0.41554 1.04596 52 (A)--O -0.41512 1.79081 53 (A)--O -0.41362 1.46165 54 (A)--O -0.41190 1.84364 55 (A)--O -0.40921 1.56784 56 (A)--O -0.40883 1.75326 57 (A)--O -0.40155 1.97514 58 (A)--O -0.37722 1.84379 59 (A)--O -0.36097 1.04162 60 (A)--O -0.35767 1.07503 61 (A)--O -0.35610 1.13922 62 (A)--O -0.35513 1.07283 63 (A)--O -0.29100 0.98334 64 (A)--O -0.28533 0.97331 65 (A)--O -0.21641 1.77599 66 (A)--O -0.21597 1.77571 67 (A)--O -0.20548 1.74997 68 (A)--V -0.05301 1.79942 69 (A)--V -0.05001 1.83242 70 (A)--V -0.01713 1.86522 71 (A)--V -0.01109 1.93159 72 (A)--V 0.00059 2.05305 73 (A)--V 0.00854 1.42409 74 (A)--V 0.02295 0.60025 75 (A)--V 0.02755 0.88918 76 (A)--V 0.02865 1.04614 77 (A)--V 0.04148 2.09316 78 (A)--V 0.04227 1.97564 79 (A)--V 0.05053 0.99280 80 (A)--V 0.05284 1.34932 81 (A)--V 0.05297 1.79223 82 (A)--V 0.05653 1.27347 83 (A)--V 0.06294 1.11354 84 (A)--V 0.06434 1.57359 85 (A)--V 0.06824 1.50609 86 (A)--V 0.08828 1.50465 87 (A)--V 0.09318 1.15199 88 (A)--V 0.12147 0.83337 89 (A)--V 0.12836 0.85677 90 (A)--V 0.13802 0.80775 91 (A)--V 0.14434 0.86988 92 (A)--V 0.14706 0.75320 93 (A)--V 0.16315 1.17022 94 (A)--V 0.16650 1.00979 95 (A)--V 0.17046 0.89516 96 (A)--V 0.17310 1.09783 97 (A)--V 0.18048 1.10968 98 (A)--V 0.18335 1.26655 99 (A)--V 0.19156 1.11179 100 (A)--V 0.19945 1.00173 101 (A)--V 0.20818 1.18132 102 (A)--V 0.21036 1.07396 103 (A)--V 0.21632 1.20927 104 (A)--V 0.22869 1.19578 105 (A)--V 0.24334 1.33187 106 (A)--V 0.24385 1.29512 107 (A)--V 0.24691 1.41843 108 (A)--V 0.25536 1.20703 109 (A)--V 0.25906 1.42505 110 (A)--V 0.26540 1.35645 111 (A)--V 0.26969 1.38926 112 (A)--V 0.28286 1.42372 113 (A)--V 0.28341 1.48723 114 (A)--V 0.30009 1.63395 115 (A)--V 0.30820 1.26808 116 (A)--V 0.30885 1.35218 117 (A)--V 0.31610 1.34788 118 (A)--V 0.32159 1.34921 119 (A)--V 0.32783 1.23676 120 (A)--V 0.32880 1.25434 121 (A)--V 0.34453 1.36360 122 (A)--V 0.34599 1.61735 123 (A)--V 0.35269 1.38967 124 (A)--V 0.36934 1.64611 125 (A)--V 0.37813 1.50211 126 (A)--V 0.38939 1.38430 127 (A)--V 0.40334 1.81812 128 (A)--V 0.41556 1.54762 129 (A)--V 0.42131 1.13419 130 (A)--V 0.42226 1.09416 131 (A)--V 0.42776 1.79802 132 (A)--V 0.43781 1.70571 133 (A)--V 0.44954 1.50583 134 (A)--V 0.47120 1.62272 135 (A)--V 0.49316 1.61622 136 (A)--V 0.50537 1.65769 137 (A)--V 0.50771 1.66627 138 (A)--V 0.52014 1.79089 139 (A)--V 0.55275 1.76877 140 (A)--V 0.56025 2.01980 141 (A)--V 0.56248 1.92081 142 (A)--V 0.58072 2.32351 143 (A)--V 0.58146 2.25994 144 (A)--V 0.59614 1.94414 145 (A)--V 0.62391 2.18712 146 (A)--V 0.63440 2.19851 147 (A)--V 0.65382 2.29511 148 (A)--V 0.66097 1.84411 149 (A)--V 0.67200 2.08809 150 (A)--V 0.69382 2.89921 151 (A)--V 0.69886 2.97173 152 (A)--V 0.70244 1.98684 153 (A)--V 0.70922 3.14958 154 (A)--V 0.73279 2.31571 155 (A)--V 0.73549 3.17361 156 (A)--V 0.80195 2.15580 157 (A)--V 0.80684 2.41736 158 (A)--V 0.82681 2.58522 159 (A)--V 0.82930 2.48234 160 (A)--V 0.85500 2.21809 161 (A)--V 0.88058 2.48530 162 (A)--V 0.88352 2.09103 163 (A)--V 0.89249 2.13100 164 (A)--V 0.93855 2.38570 165 (A)--V 0.94766 2.55653 166 (A)--V 0.95818 2.60597 167 (A)--V 0.97003 2.53761 168 (A)--V 0.97491 2.63062 169 (A)--V 1.03866 2.69356 170 (A)--V 1.06285 2.76859 171 (A)--V 1.06933 2.75870 172 (A)--V 1.07527 2.46072 173 (A)--V 1.08946 2.74325 174 (A)--V 1.10219 2.79270 175 (A)--V 1.10812 2.55001 176 (A)--V 1.10884 2.65861 177 (A)--V 1.11296 2.78378 178 (A)--V 1.14352 2.65696 179 (A)--V 1.14610 2.60970 180 (A)--V 1.15622 2.62397 181 (A)--V 1.16335 2.64399 182 (A)--V 1.17251 2.68349 183 (A)--V 1.17475 2.63057 184 (A)--V 1.18974 2.66554 185 (A)--V 1.20620 2.54905 186 (A)--V 1.22458 2.53718 187 (A)--V 1.23401 2.58084 188 (A)--V 1.25444 2.56412 189 (A)--V 1.30984 2.69906 190 (A)--V 1.31990 2.72163 191 (A)--V 1.34816 2.69803 192 (A)--V 1.35925 2.75422 193 (A)--V 1.37608 2.73256 194 (A)--V 1.72700 4.15419 195 (A)--V 1.82178 4.23761 196 (A)--V 1.86170 4.26251 197 (A)--V 1.86628 4.26399 198 (A)--V 13.62396 3.42670 199 (A)--V 16.36423 3.65175 200 (A)--V 18.96441 4.18718 Total kinetic energy from orbitals= 7.159197170582D+02 Exact polarizability: 224.285 1.212 207.767 -0.003 -0.001 210.756 Approx polarizability: 372.144 1.388 354.291 -0.010 0.000 483.476 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Cis 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) 1.97796 -2.29951 2 Mo 1 S Val( 5S) 0.40606 0.52823 3 Mo 1 S Ryd( 6S) 0.00313 10.66939 4 Mo 1 px Cor( 4p) 1.98971 -1.42340 5 Mo 1 px Val( 6p) 0.33694 0.26850 6 Mo 1 px Ryd( 5p) 0.00128 0.24425 7 Mo 1 py Cor( 4p) 1.99028 -1.42443 8 Mo 1 py Val( 5p) 0.34132 0.23348 9 Mo 1 py Ryd( 6p) 0.00149 0.38414 10 Mo 1 pz Cor( 4p) 1.99033 -1.42193 11 Mo 1 pz Val( 6p) 0.36605 0.18763 12 Mo 1 pz Ryd( 5p) 0.00137 0.17592 13 Mo 1 dxy Val( 4d) 1.07041 -0.15812 14 Mo 1 dxy Ryd( 5d) 0.00470 0.63920 15 Mo 1 dxz Val( 4d) 1.47486 -0.15054 16 Mo 1 dxz Ryd( 5d) 0.00195 0.57580 17 Mo 1 dyz Val( 4d) 1.46175 -0.14877 18 Mo 1 dyz Ryd( 5d) 0.00241 0.57799 19 Mo 1 dx2y2 Val( 4d) 1.52563 -0.15226 20 Mo 1 dx2y2 Ryd( 5d) 0.00301 0.55826 21 Mo 1 dz2 Val( 4d) 1.07848 -0.18004 22 Mo 1 dz2 Ryd( 5d) 0.00515 0.73370 23 C 2 S Cor( 1S) 1.99886 -10.14492 24 C 2 S Val( 2S) 1.11654 -0.28501 25 C 2 S Ryd( 3S) 0.02388 1.30101 26 C 2 px Val( 2p) 0.71496 -0.04936 27 C 2 px Ryd( 3p) 0.01114 0.70358 28 C 2 py Val( 2p) 0.74185 -0.03414 29 C 2 py Ryd( 3p) 0.01391 0.64418 30 C 2 pz Val( 2p) 0.64102 -0.09800 31 C 2 pz Ryd( 3p) 0.00412 0.42039 32 O 3 S Cor( 1S) 1.99983 -18.94399 33 O 3 S Val( 2S) 1.72162 -0.94977 34 O 3 S Ryd( 3S) 0.00146 2.21375 35 O 3 px Val( 2p) 1.60029 -0.33024 36 O 3 px Ryd( 3p) 0.00128 0.80584 37 O 3 py Val( 2p) 1.61053 -0.34103 38 O 3 py Ryd( 3p) 0.00120 0.77133 39 O 3 pz Val( 2p) 1.55199 -0.29544 40 O 3 pz Ryd( 3p) 0.00092 0.85777 41 C 4 S Cor( 1S) 1.99907 -10.15921 42 C 4 S Val( 2S) 1.16902 -0.31536 43 C 4 S Ryd( 3S) 0.02741 1.25495 44 C 4 px Val( 2p) 0.63107 -0.11027 45 C 4 px Ryd( 3p) 0.00337 0.44561 46 C 4 py Val( 2p) 0.62870 -0.10994 47 C 4 py Ryd( 3p) 0.00348 0.44791 48 C 4 pz Val( 2p) 0.79110 0.00875 49 C 4 pz Ryd( 3p) 0.01951 0.87224 50 O 5 S Cor( 1S) 1.99983 -18.96526 51 O 5 S Val( 2S) 1.72478 -0.97300 52 O 5 S Ryd( 3S) 0.00152 2.13505 53 O 5 px Val( 2p) 1.55108 -0.31635 54 O 5 px Ryd( 3p) 0.00095 0.83562 55 O 5 py Val( 2p) 1.54980 -0.31621 56 O 5 py Ryd( 3p) 0.00092 0.83555 57 O 5 pz Val( 2p) 1.64952 -0.39591 58 O 5 pz Ryd( 3p) 0.00118 0.72623 59 C 6 S Cor( 1S) 1.99885 -10.14494 60 C 6 S Val( 2S) 1.11600 -0.28462 61 C 6 S Ryd( 3S) 0.02429 1.28659 62 C 6 px Val( 2p) 0.72970 -0.04154 63 C 6 px Ryd( 3p) 0.01206 0.71669 64 C 6 py Val( 2p) 0.73073 -0.04562 65 C 6 py Ryd( 3p) 0.01200 0.62096 66 C 6 pz Val( 2p) 0.64247 -0.09835 67 C 6 pz Ryd( 3p) 0.00404 0.42246 68 O 7 S Cor( 1S) 1.99983 -18.94443 69 O 7 S Val( 2S) 1.72172 -0.95016 70 O 7 S Ryd( 3S) 0.00142 2.24082 71 O 7 px Val( 2p) 1.60868 -0.33810 72 O 7 px Ryd( 3p) 0.00133 0.79201 73 O 7 py Val( 2p) 1.60448 -0.33391 74 O 7 py Ryd( 3p) 0.00125 0.78446 75 O 7 pz Val( 2p) 1.55310 -0.29584 76 O 7 pz Ryd( 3p) 0.00092 0.85596 77 C 8 S Cor( 1S) 1.99907 -10.15922 78 C 8 S Val( 2S) 1.16902 -0.31536 79 C 8 S Ryd( 3S) 0.02741 1.25497 80 C 8 px Val( 2p) 0.63107 -0.11027 81 C 8 px Ryd( 3p) 0.00337 0.44561 82 C 8 py Val( 2p) 0.62870 -0.10993 83 C 8 py Ryd( 3p) 0.00348 0.44794 84 C 8 pz Val( 2p) 0.79110 0.00875 85 C 8 pz Ryd( 3p) 0.01951 0.87223 86 O 9 S Cor( 1S) 1.99983 -18.96526 87 O 9 S Val( 2S) 1.72478 -0.97300 88 O 9 S Ryd( 3S) 0.00152 2.13504 89 O 9 px Val( 2p) 1.55108 -0.31635 90 O 9 px Ryd( 3p) 0.00095 0.83563 91 O 9 py Val( 2p) 1.54980 -0.31621 92 O 9 py Ryd( 3p) 0.00092 0.83555 93 O 9 pz Val( 2p) 1.64953 -0.39591 94 O 9 pz Ryd( 3p) 0.00118 0.72624 95 P 10 S Val( 3S) 1.21953 -0.25914 96 P 10 S Ryd( 4S) 0.00185 16.04123 97 P 10 px Val( 3p) 1.01444 -0.10793 98 P 10 px Ryd( 4p) 0.00454 0.68478 99 P 10 py Val( 3p) 0.88294 -0.09975 100 P 10 py Ryd( 4p) 0.00355 0.70282 101 P 10 pz Val( 3p) 0.77415 -0.10302 102 P 10 pz Ryd( 4p) 0.00276 0.65208 103 P 11 S Val( 3S) 1.21959 -0.26023 104 P 11 S Ryd( 4S) 0.00182 16.05537 105 P 11 px Val( 3p) 0.99900 -0.10617 106 P 11 px Ryd( 4p) 0.00455 0.68093 107 P 11 py Val( 3p) 0.90653 -0.10257 108 P 11 py Ryd( 4p) 0.00376 0.67547 109 P 11 pz Val( 3p) 0.76495 -0.10093 110 P 11 pz Ryd( 4p) 0.00270 0.67538 111 C 12 S Cor( 1S) 1.99937 -10.08160 112 C 12 S Val( 2S) 1.18585 -0.33169 113 C 12 S Ryd( 3S) 0.00155 1.06383 114 C 12 px Val( 2p) 1.25748 -0.11040 115 C 12 px Ryd( 3p) 0.00161 0.35799 116 C 12 py Val( 2p) 1.23381 -0.11915 117 C 12 py Ryd( 3p) 0.00195 0.32405 118 C 12 pz Val( 2p) 1.22961 -0.12546 119 C 12 pz Ryd( 3p) 0.00328 0.31000 120 H 13 S Val( 1S) 0.74800 0.08374 121 H 13 S Ryd( 2S) 0.00074 0.87927 122 H 14 S Val( 1S) 0.76409 0.07247 123 H 14 S Ryd( 2S) 0.00148 0.84280 124 H 15 S Val( 1S) 0.76401 0.07082 125 H 15 S Ryd( 2S) 0.00079 0.92518 126 C 16 S Cor( 1S) 1.99937 -10.08161 127 C 16 S Val( 2S) 1.18585 -0.33169 128 C 16 S Ryd( 3S) 0.00155 1.06384 129 C 16 px Val( 2p) 1.25748 -0.11040 130 C 16 px Ryd( 3p) 0.00161 0.35798 131 C 16 py Val( 2p) 1.23379 -0.11916 132 C 16 py Ryd( 3p) 0.00195 0.32403 133 C 16 pz Val( 2p) 1.22963 -0.12545 134 C 16 pz Ryd( 3p) 0.00328 0.31000 135 H 17 S Val( 1S) 0.76409 0.07247 136 H 17 S Ryd( 2S) 0.00148 0.84279 137 H 18 S Val( 1S) 0.74800 0.08374 138 H 18 S Ryd( 2S) 0.00074 0.87928 139 H 19 S Val( 1S) 0.76402 0.07081 140 H 19 S Ryd( 2S) 0.00079 0.92516 141 C 20 S Cor( 1S) 1.99938 -10.07613 142 C 20 S Val( 2S) 1.18688 -0.32672 143 C 20 S Ryd( 3S) 0.00163 1.07679 144 C 20 px Val( 2p) 1.19111 -0.12160 145 C 20 px Ryd( 3p) 0.00263 0.33271 146 C 20 py Val( 2p) 1.25471 -0.10857 147 C 20 py Ryd( 3p) 0.00302 0.38427 148 C 20 pz Val( 2p) 1.27528 -0.10823 149 C 20 pz Ryd( 3p) 0.00187 0.33336 150 H 21 S Val( 1S) 0.74685 0.09041 151 H 21 S Ryd( 2S) 0.00064 0.86669 152 H 22 S Val( 1S) 0.76629 0.07737 153 H 22 S Ryd( 2S) 0.00140 0.86731 154 H 23 S Val( 1S) 0.74685 0.09041 155 H 23 S Ryd( 2S) 0.00064 0.86669 156 C 24 S Cor( 1S) 1.99938 -10.07684 157 C 24 S Val( 2S) 1.18651 -0.32736 158 C 24 S Ryd( 3S) 0.00163 1.07090 159 C 24 px Val( 2p) 1.22986 -0.11509 160 C 24 px Ryd( 3p) 0.00199 0.34252 161 C 24 py Val( 2p) 1.27012 -0.10706 162 C 24 py Ryd( 3p) 0.00200 0.35424 163 C 24 pz Val( 2p) 1.22201 -0.11941 164 C 24 pz Ryd( 3p) 0.00327 0.31794 165 H 25 S Val( 1S) 0.76587 0.07604 166 H 25 S Ryd( 2S) 0.00143 0.84860 167 H 26 S Val( 1S) 0.75165 0.08454 168 H 26 S Ryd( 2S) 0.00073 0.88492 169 H 27 S Val( 1S) 0.74556 0.09143 170 H 27 S Ryd( 2S) 0.00065 0.88425 171 C 28 S Cor( 1S) 1.99936 -10.08583 172 C 28 S Val( 2S) 1.18633 -0.33661 173 C 28 S Ryd( 3S) 0.00151 1.07363 174 C 28 px Val( 2p) 1.26273 -0.11686 175 C 28 px Ryd( 3p) 0.00217 0.39829 176 C 28 py Val( 2p) 1.20162 -0.13625 177 C 28 py Ryd( 3p) 0.00299 0.29118 178 C 28 pz Val( 2p) 1.25854 -0.11406 179 C 28 pz Ryd( 3p) 0.00174 0.33229 180 H 29 S Val( 1S) 0.76150 0.06801 181 H 29 S Ryd( 2S) 0.00082 0.90358 182 H 30 S Val( 1S) 0.76152 0.06801 183 H 30 S Ryd( 2S) 0.00082 0.90370 184 H 31 S Val( 1S) 0.76120 0.07122 185 H 31 S Ryd( 2S) 0.00157 0.85012 186 C 32 S Cor( 1S) 1.99938 -10.07683 187 C 32 S Val( 2S) 1.18651 -0.32735 188 C 32 S Ryd( 3S) 0.00163 1.07089 189 C 32 px Val( 2p) 1.22978 -0.11510 190 C 32 px Ryd( 3p) 0.00199 0.34249 191 C 32 py Val( 2p) 1.27011 -0.10705 192 C 32 py Ryd( 3p) 0.00200 0.35425 193 C 32 pz Val( 2p) 1.22209 -0.11938 194 C 32 pz Ryd( 3p) 0.00327 0.31796 195 H 33 S Val( 1S) 0.75164 0.08456 196 H 33 S Ryd( 2S) 0.00073 0.88498 197 H 34 S Val( 1S) 0.76587 0.07604 198 H 34 S Ryd( 2S) 0.00143 0.84856 199 H 35 S Val( 1S) 0.74556 0.09144 200 H 35 S Ryd( 2S) 0.00065 0.88437 [ 48 electrons found in the effective core potential] WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mo 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 6 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 -2.03424 35.94827 8.06150 0.02447 44.03424 C 2 0.73371 1.99886 3.21437 0.05306 5.26629 O 3 -0.48914 1.99983 6.48444 0.00487 8.48914 C 4 0.72728 1.99907 3.21989 0.05376 5.27272 O 5 -0.47960 1.99983 6.47519 0.00458 8.47960 C 6 0.72985 1.99885 3.21891 0.05239 5.27015 O 7 -0.49273 1.99983 6.48797 0.00492 8.49273 C 8 0.72728 1.99907 3.21989 0.05377 5.27272 O 9 -0.47960 1.99983 6.47519 0.00458 8.47960 P 10 1.09624 10.00000 3.89106 0.01270 13.90376 P 11 1.09709 10.00000 3.89007 0.01284 13.90291 C 12 -0.91451 1.99937 4.90675 0.00839 6.91451 H 13 0.25125 0.00000 0.74800 0.00074 0.74875 H 14 0.23443 0.00000 0.76409 0.00148 0.76557 H 15 0.23520 0.00000 0.76401 0.00079 0.76480 C 16 -0.91451 1.99937 4.90675 0.00839 6.91451 H 17 0.23443 0.00000 0.76409 0.00148 0.76557 H 18 0.25125 0.00000 0.74800 0.00074 0.74875 H 19 0.23519 0.00000 0.76402 0.00079 0.76481 C 20 -0.91651 1.99938 4.90799 0.00915 6.91651 H 21 0.25252 0.00000 0.74685 0.00064 0.74748 H 22 0.23231 0.00000 0.76629 0.00140 0.76769 H 23 0.25252 0.00000 0.74685 0.00064 0.74748 C 24 -0.91676 1.99938 4.90850 0.00889 6.91676 H 25 0.23271 0.00000 0.76587 0.00143 0.76729 H 26 0.24762 0.00000 0.75165 0.00073 0.75238 H 27 0.25379 0.00000 0.74556 0.00065 0.74621 C 28 -0.91699 1.99936 4.90922 0.00841 6.91699 H 29 0.23767 0.00000 0.76150 0.00082 0.76233 H 30 0.23765 0.00000 0.76152 0.00082 0.76235 H 31 0.23724 0.00000 0.76120 0.00157 0.76276 C 32 -0.91676 1.99938 4.90849 0.00889 6.91676 H 33 0.24763 0.00000 0.75164 0.00073 0.75237 H 34 0.23270 0.00000 0.76587 0.00143 0.76730 H 35 0.25379 0.00000 0.74556 0.00065 0.74621 ======================================================================= * Total * 0.00000 83.93968 97.70873 0.35159 182.00000 Natural Population -------------------------------------------------------- Effective Core 48.00000 Core 35.93968 ( 99.8324% of 36) Valence 97.70873 ( 99.7028% of 98) Natural Minimal Basis 181.64841 ( 99.8068% of 182) Natural Rydberg Basis 0.35159 ( 0.1932% of 182) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mo 1 [core]5S( 0.41)4d( 6.61)5p( 0.34)5d( 0.02)6p( 0.70) C 2 [core]2S( 1.12)2p( 2.10)3S( 0.02)3p( 0.03) O 3 [core]2S( 1.72)2p( 4.76) C 4 [core]2S( 1.17)2p( 2.05)3S( 0.03)3p( 0.03) O 5 [core]2S( 1.72)2p( 4.75) C 6 [core]2S( 1.12)2p( 2.10)3S( 0.02)3p( 0.03) O 7 [core]2S( 1.72)2p( 4.77) C 8 [core]2S( 1.17)2p( 2.05)3S( 0.03)3p( 0.03) O 9 [core]2S( 1.72)2p( 4.75) P 10 [core]3S( 1.22)3p( 2.67)4p( 0.01) P 11 [core]3S( 1.22)3p( 2.67)4p( 0.01) C 12 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 13 1S( 0.75) H 14 1S( 0.76) H 15 1S( 0.76) C 16 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 17 1S( 0.76) H 18 1S( 0.75) H 19 1S( 0.76) C 20 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 21 1S( 0.75) H 22 1S( 0.77) H 23 1S( 0.75) C 24 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 25 1S( 0.77) H 26 1S( 0.75) H 27 1S( 0.75) C 28 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 29 1S( 0.76) H 30 1S( 0.76) H 31 1S( 0.76) C 32 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 33 1S( 0.75) H 34 1S( 0.77) H 35 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 179.12581 2.87419 18 42 0 7 5 14 0.27 2(2) 1.90 179.12581 2.87419 18 42 0 7 5 14 0.27 3(1) 1.80 178.81832 3.18168 18 43 0 6 3 10 0.27 4(2) 1.80 178.81832 3.18168 18 43 0 6 3 10 0.27 5(1) 1.70 178.66609 3.33391 18 43 0 6 3 10 1.04 6(2) 1.70 179.04951 2.95049 18 42 0 7 3 10 0.27 7(3) 1.70 178.66609 3.33391 18 43 0 6 3 10 1.04 8(4) 1.70 179.04951 2.95049 18 42 0 7 3 10 0.27 9(1) 1.60 178.69787 3.30213 18 42 0 7 3 8 1.04 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. 10(2) 1.60 178.61669 3.38331 18 42 0 7 3 8 1.05 11(3) 1.60 178.71787 3.28213 18 42 0 7 3 12 1.08 12(4) 1.60 179.12581 2.87419 18 42 0 7 3 14 0.27 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. 13(5) 1.60 178.63619 3.36381 18 42 0 7 3 8 1.04 14(6) 1.60 178.64114 3.35886 18 42 0 7 3 8 1.08 15(7) 1.60 178.61668 3.38332 18 42 0 7 3 8 1.05 16(8) 1.60 178.71786 3.28214 18 42 0 7 3 12 1.08 17(9) 1.60 179.12581 2.87419 18 42 0 7 3 14 0.27 18(1) 1.50 176.22931 5.77069 18 36 0 13 0 8 1.08 19(2) 1.50 176.22931 5.77069 18 36 0 13 0 8 1.08 20(1) 1.60 179.12581 2.87419 18 42 0 7 3 14 0.27 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mo 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Effective Core 48.00000 Core 35.93961 ( 99.832% of 36) Valence Lewis 95.18620 ( 97.129% of 98) ================== ============================ Total Lewis 179.12581 ( 98.421% of 182) ----------------------------------------------------- Valence non-Lewis 2.66136 ( 1.462% of 182) Rydberg non-Lewis 0.21283 ( 0.117% of 182) ================== ============================ Total non-Lewis 2.87419 ( 1.579% of 182) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91028) BD ( 1)Mo 1 - C 2 ( 32.60%) 0.5709*Mo 1 s( 19.10%)p 2.09( 39.97%)d 2.14( 40.94%) -0.0019 0.4369 -0.0053 0.0012 -0.4515 0.0000 0.0013 -0.4425 -0.0014 0.0000 0.0000 0.0000 0.5425 -0.0263 0.0000 0.0000 0.0000 0.0000 0.1498 0.0012 -0.3027 0.0161 ( 67.40%) 0.8210* C 2 s( 68.33%)p 0.46( 31.67%) 0.0003 0.8255 -0.0437 0.3488 0.0273 0.4398 0.0291 0.0000 0.0000 2. (1.92632) BD ( 1)Mo 1 - C 4 ( 30.48%) 0.5521*Mo 1 s( 17.04%)p 2.56( 43.69%)d 2.30( 39.27%) -0.0031 0.4128 0.0038 0.0000 -0.0052 0.0001 0.0004 0.0238 -0.0018 -0.0002 -0.6604 -0.0121 0.0007 0.0001 0.0238 -0.0015 -0.2513 -0.0006 0.0088 0.0008 0.5726 -0.0333 ( 69.52%) 0.8338* C 4 s( 69.42%)p 0.44( 30.58%) 0.0003 0.8320 -0.0436 0.0084 0.0006 0.0153 -0.0021 0.5516 0.0359 3. (1.91251) BD ( 1)Mo 1 - C 6 ( 33.06%) 0.5749*Mo 1 s( 18.95%)p 2.04( 38.63%)d 2.24( 42.42%) -0.0019 0.4353 -0.0047 -0.0013 0.4738 0.0003 0.0010 -0.4022 -0.0026 0.0000 0.0000 0.0000 -0.5194 0.0273 0.0001 0.0000 0.0000 0.0000 0.2575 -0.0012 -0.2951 0.0180 ( 66.94%) 0.8182* C 6 s( 68.29%)p 0.46( 31.71%) 0.0003 0.8252 -0.0440 -0.3831 -0.0288 0.4109 0.0266 0.0000 0.0000 4. (1.92632) BD ( 1)Mo 1 - C 8 ( 30.48%) 0.5521*Mo 1 s( 17.04%)p 2.56( 43.69%)d 2.30( 39.27%) -0.0031 0.4128 0.0038 0.0000 -0.0052 0.0001 0.0004 0.0238 -0.0018 0.0002 0.6604 0.0121 0.0006 0.0001 -0.0239 0.0015 0.2513 0.0006 0.0088 0.0008 0.5725 -0.0333 ( 69.52%) 0.8338* C 8 s( 69.42%)p 0.44( 30.58%) 0.0003 0.8320 -0.0436 0.0085 0.0006 0.0153 -0.0021 -0.5516 -0.0359 5. (1.88299) BD ( 1)Mo 1 - P 10 ( 25.77%) 0.5076*Mo 1 s( 13.59%)p 4.03( 54.72%)d 2.33( 31.68%) -0.0032 0.3682 0.0199 -0.0011 0.5247 -0.0122 -0.0001 0.5212 -0.0143 0.0000 0.0000 0.0000 0.4551 -0.0358 0.0000 0.0000 0.0000 0.0000 -0.1732 -0.0011 -0.2790 0.0241 ( 74.23%) 0.8616* P 10 s( 38.15%)p 1.62( 61.85%) 0.6173 -0.0195 -0.6257 0.0336 -0.4744 0.0282 0.0000 0.0000 6. (1.88494) BD ( 1)Mo 1 - P 11 ( 26.06%) 0.5105*Mo 1 s( 13.84%)p 3.84( 53.21%)d 2.38( 32.94%) -0.0031 0.3716 0.0186 0.0010 -0.5417 0.0136 0.0000 0.4882 -0.0128 0.0000 0.0000 0.0000 -0.4698 0.0354 0.0000 0.0000 0.0000 0.0000 -0.1529 -0.0027 -0.2891 0.0231 ( 73.94%) 0.8599* P 11 s( 38.06%)p 1.63( 61.94%) 0.6166 -0.0195 0.6122 -0.0330 -0.4927 0.0288 0.0000 0.0000 7. (1.99770) BD ( 1) C 2 - O 3 ( 30.13%) 0.5489* C 2 s( 33.18%)p 2.01( 66.82%) -0.0003 0.5550 0.1540 -0.4193 0.0401 -0.6992 0.0436 0.0000 0.0000 ( 69.87%) 0.8359* O 3 s( 42.39%)p 1.36( 57.61%) 0.0000 0.6507 0.0223 0.5969 -0.0176 0.4681 -0.0203 0.0000 0.0000 8. (1.99618) BD ( 2) C 2 - O 3 ( 24.43%) 0.4943* C 2 s( 0.40%)p99.99( 99.60%) 0.0000 0.0590 0.0223 -0.8319 -0.0164 0.5509 0.0181 0.0003 0.0000 ( 75.57%) 0.8693* O 3 s( 0.86%)p99.99( 99.14%) 0.0000 0.0926 0.0030 -0.6752 -0.0039 0.7318 -0.0013 0.0003 0.0000 9. (1.99598) BD ( 3) C 2 - O 3 ( 24.67%) 0.4967* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.9998 0.0194 ( 75.33%) 0.8679* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 1.0000 0.0009 10. (1.99793) BD ( 1) C 4 - O 5 ( 29.88%) 0.5466* C 4 s( 32.94%)p 2.04( 67.06%) -0.0002 0.5480 0.1705 -0.0139 0.0014 -0.0177 0.0004 -0.8164 0.0602 ( 70.12%) 0.8374* O 5 s( 43.43%)p 1.30( 56.57%) 0.0000 0.6586 0.0232 0.0149 -0.0005 -0.0548 0.0008 0.7496 -0.0256 11. (1.99466) BD ( 2) C 4 - O 5 ( 24.54%) 0.4953* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0013 0.9570 0.0161 0.2889 0.0038 -0.0224 -0.0008 ( 75.46%) 0.8687* O 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0062 0.0001 0.9575 0.0016 0.2885 0.0005 -0.0035 -0.0003 12. (1.99442) BD ( 3) C 4 - O 5 ( 24.58%) 0.4957* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0028 0.0034 -0.2893 -0.0049 0.9570 0.0138 -0.0173 -0.0039 ( 75.42%) 0.8685* O 5 s( 0.05%)p99.99( 99.95%) 0.0000 0.0222 0.0010 -0.2879 -0.0006 0.9558 0.0015 0.0561 -0.0007 13. (1.99776) BD ( 1) C 6 - O 7 ( 30.13%) 0.5489* C 6 s( 33.26%)p 2.01( 66.74%) 0.0003 -0.5554 -0.1552 -0.4742 0.0452 0.6625 -0.0396 0.0000 0.0000 ( 69.87%) 0.8359* O 7 s( 42.22%)p 1.37( 57.78%) 0.0000 -0.6494 -0.0220 0.6441 -0.0189 -0.4028 0.0185 0.0001 0.0000 14. (1.99617) BD ( 2) C 6 - O 7 ( 24.40%) 0.4939* C 6 s( 0.39%)p99.99( 99.61%) -0.0001 0.0586 0.0226 0.7847 0.0152 0.6162 0.0188 0.0000 0.0000 ( 75.60%) 0.8695* O 7 s( 0.98%)p99.99( 99.02%) 0.0000 0.0988 0.0036 0.5976 0.0039 0.7957 -0.0014 0.0000 0.0000 15. (1.99568) BD ( 3) C 6 - O 7 ( 24.64%) 0.4964* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0197 ( 75.36%) 0.8681* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 1.0000 0.0007 16. (1.99793) BD ( 1) C 8 - O 9 ( 29.88%) 0.5466* C 8 s( 32.94%)p 2.04( 67.06%) -0.0002 0.5480 0.1705 -0.0140 0.0014 -0.0177 0.0004 0.8164 -0.0602 ( 70.12%) 0.8374* O 9 s( 43.43%)p 1.30( 56.57%) 0.0000 0.6586 0.0232 0.0150 -0.0006 -0.0548 0.0008 -0.7495 0.0256 17. (1.99466) BD ( 2) C 8 - O 9 ( 24.54%) 0.4953* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0013 0.9571 0.0161 0.2885 0.0038 0.0225 0.0008 ( 75.46%) 0.8687* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0062 0.0001 0.9576 0.0016 0.2881 0.0005 0.0036 0.0003 18. (1.99442) BD ( 3) C 8 - O 9 ( 24.58%) 0.4957* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0028 0.0034 -0.2889 -0.0049 0.9571 0.0138 0.0172 0.0039 ( 75.42%) 0.8685* O 9 s( 0.05%)p99.99( 99.95%) 0.0000 0.0222 0.0010 -0.2875 -0.0006 0.9559 0.0015 -0.0561 0.0007 19. (1.98131) BD ( 1) P 10 - C 24 ( 40.86%) 0.6392* P 10 s( 20.62%)p 3.85( 79.38%) 0.4538 0.0144 0.5305 0.0087 -0.1093 -0.0028 0.7071 0.0194 ( 59.14%) 0.7690* C 24 s( 24.25%)p 3.12( 75.75%) 0.0003 0.4921 -0.0181 -0.5459 -0.0160 0.0795 0.0009 -0.6727 -0.0182 20. (1.98134) BD ( 1) P 10 - C 28 ( 40.10%) 0.6333* P 10 s( 20.62%)p 3.85( 79.38%) 0.4537 0.0189 -0.2092 -0.0151 0.8657 0.0205 -0.0006 0.0000 ( 59.90%) 0.7739* C 28 s( 24.56%)p 3.07( 75.44%) 0.0003 0.4953 -0.0182 0.1383 0.0102 -0.8571 -0.0228 0.0006 0.0000 21. (1.98130) BD ( 1) P 10 - C 32 ( 40.86%) 0.6393* P 10 s( 20.62%)p 3.85( 79.38%) 0.4538 0.0144 0.5311 0.0088 -0.1101 -0.0029 -0.7065 -0.0194 ( 59.14%) 0.7690* C 32 s( 24.25%)p 3.12( 75.75%) 0.0003 0.4921 -0.0181 -0.5465 -0.0160 0.0803 0.0009 0.6722 0.0182 22. (1.98155) BD ( 1) P 11 - C 12 ( 40.44%) 0.6359* P 11 s( 20.55%)p 3.87( 79.45%) 0.4530 0.0167 -0.0197 0.0053 0.5421 0.0117 -0.7069 -0.0190 ( 59.56%) 0.7718* C 12 s( 24.41%)p 3.10( 75.59%) 0.0003 0.4937 -0.0181 0.0666 0.0007 -0.5433 -0.0146 0.6750 0.0201 23. (1.98155) BD ( 1) P 11 - C 16 ( 40.44%) 0.6359* P 11 s( 20.55%)p 3.87( 79.45%) 0.4530 0.0167 -0.0196 0.0053 0.5423 0.0117 0.7068 0.0190 ( 59.56%) 0.7718* C 16 s( 24.41%)p 3.10( 75.59%) 0.0003 0.4937 -0.0181 0.0665 0.0007 -0.5435 -0.0146 -0.6749 -0.0201 24. (1.98111) BD ( 1) P 11 - C 20 ( 41.00%) 0.6403* P 11 s( 20.85%)p 3.80( 79.15%) 0.4564 0.0144 -0.7894 -0.0170 -0.4099 -0.0132 0.0001 0.0000 ( 59.00%) 0.7681* C 20 s( 24.21%)p 3.13( 75.79%) 0.0003 0.4917 -0.0180 0.7933 0.0216 0.3579 0.0076 -0.0001 0.0000 25. (1.99002) BD ( 1) C 12 - H 13 ( 62.55%) 0.7909* C 12 s( 25.05%)p 2.99( 74.95%) 0.0000 0.5005 0.0065 -0.0392 0.0004 -0.4594 -0.0102 -0.7325 0.0152 ( 37.45%) 0.6119* H 13 s(100.00%) 1.0000 0.0006 26. (1.99360) BD ( 1) C 12 - H 14 ( 61.94%) 0.7870* C 12 s( 25.61%)p 2.91( 74.39%) 0.0000 -0.5060 -0.0051 0.7126 -0.0026 -0.4781 0.0126 -0.0845 -0.0157 ( 38.06%) 0.6169* H 14 s(100.00%) -1.0000 -0.0028 27. (1.99081) BD ( 1) C 12 - H 15 ( 61.77%) 0.7859* C 12 s( 24.81%)p 3.03( 75.19%) 0.0000 0.4980 0.0090 0.6973 -0.0016 0.5147 -0.0127 -0.0193 0.0151 ( 38.23%) 0.6183* H 15 s(100.00%) 1.0000 0.0004 28. (1.99360) BD ( 1) C 16 - H 17 ( 61.94%) 0.7870* C 16 s( 25.61%)p 2.91( 74.39%) 0.0000 -0.5060 -0.0051 0.7125 -0.0026 -0.4782 0.0126 0.0845 0.0157 ( 38.06%) 0.6169* H 17 s(100.00%) -1.0000 -0.0028 29. (1.99002) BD ( 1) C 16 - H 18 ( 62.55%) 0.7909* C 16 s( 25.05%)p 2.99( 74.95%) 0.0000 0.5005 0.0065 -0.0391 0.0004 -0.4593 -0.0102 0.7326 -0.0152 ( 37.45%) 0.6119* H 18 s(100.00%) 1.0000 0.0006 30. (1.99081) BD ( 1) C 16 - H 19 ( 61.77%) 0.7859* C 16 s( 24.81%)p 3.03( 75.19%) 0.0000 0.4980 0.0090 0.6974 -0.0016 0.5147 -0.0127 0.0191 -0.0151 ( 38.23%) 0.6183* H 19 s(100.00%) 1.0000 0.0004 31. (1.98962) BD ( 1) C 20 - H 21 ( 62.60%) 0.7912* C 20 s( 25.03%)p 2.99( 74.97%) 0.0000 0.5003 0.0069 -0.0888 0.0184 -0.4912 0.0084 0.7072 -0.0017 ( 37.40%) 0.6116* H 21 s(100.00%) 1.0000 0.0006 32. (1.99346) BD ( 1) C 20 - H 22 ( 61.82%) 0.7863* C 20 s( 25.59%)p 2.91( 74.41%) 0.0000 0.5058 0.0067 -0.5954 0.0191 0.6238 0.0102 0.0000 0.0000 ( 38.18%) 0.6179* H 22 s(100.00%) 1.0000 0.0027 33. (1.98962) BD ( 1) C 20 - H 23 ( 62.60%) 0.7912* C 20 s( 25.03%)p 2.99( 74.97%) 0.0000 0.5003 0.0069 -0.0889 0.0184 -0.4914 0.0084 -0.7070 0.0017 ( 37.40%) 0.6116* H 23 s(100.00%) 1.0000 0.0006 34. (1.99375) BD ( 1) C 24 - H 25 ( 61.84%) 0.7864* C 24 s( 25.59%)p 2.91( 74.41%) 0.0000 0.5059 0.0060 0.6462 -0.0134 0.5644 0.0022 -0.0870 -0.0159 ( 38.16%) 0.6177* H 25 s(100.00%) 1.0000 0.0027 35. (1.98998) BD ( 1) C 24 - H 26 ( 62.37%) 0.7898* C 24 s( 24.98%)p 3.00( 75.02%) -0.0001 0.4997 0.0076 -0.4309 -0.0104 0.1578 0.0026 0.7344 -0.0166 ( 37.63%) 0.6134* H 26 s(100.00%) 1.0000 0.0006 36. (1.98981) BD ( 1) C 24 - H 27 ( 62.67%) 0.7916* C 24 s( 25.05%)p 2.99( 74.95%) -0.0001 0.5004 0.0070 0.3141 -0.0117 -0.8064 0.0037 0.0164 -0.0149 ( 37.33%) 0.6110* H 27 s(100.00%) 1.0000 0.0006 37. (1.99103) BD ( 1) C 28 - H 29 ( 61.90%) 0.7868* C 28 s( 24.85%)p 3.02( 75.15%) 0.0000 0.4984 0.0080 -0.4522 0.0020 0.2149 -0.0183 -0.7075 0.0039 ( 38.10%) 0.6173* H 29 s(100.00%) 1.0000 0.0005 38. (1.99103) BD ( 1) C 28 - H 30 ( 61.90%) 0.7868* C 28 s( 24.85%)p 3.02( 75.15%) 0.0000 0.4984 0.0081 -0.4529 0.0020 0.2158 -0.0183 0.7067 -0.0039 ( 38.10%) 0.6173* H 30 s(100.00%) 1.0000 0.0005 39. (1.99331) BD ( 1) C 28 - H 31 ( 62.09%) 0.7880* C 28 s( 25.62%)p 2.90( 74.38%) 0.0000 0.5062 0.0047 0.7558 0.0042 0.4149 -0.0209 0.0001 0.0000 ( 37.91%) 0.6157* H 31 s(100.00%) 1.0000 0.0030 40. (1.98998) BD ( 1) C 32 - H 33 ( 62.37%) 0.7898* C 32 s( 24.98%)p 3.00( 75.02%) -0.0001 0.4997 0.0076 -0.4303 -0.0104 0.1569 0.0026 -0.7349 0.0166 ( 37.63%) 0.6134* H 33 s(100.00%) 1.0000 0.0006 41. (1.99375) BD ( 1) C 32 - H 34 ( 61.84%) 0.7864* C 32 s( 25.59%)p 2.91( 74.41%) 0.0000 0.5059 0.0060 0.6461 -0.0134 0.5645 0.0022 0.0868 0.0159 ( 38.16%) 0.6177* H 34 s(100.00%) 1.0000 0.0027 42. (1.98981) BD ( 1) C 32 - H 35 ( 62.67%) 0.7916* C 32 s( 25.05%)p 2.99( 74.95%) -0.0001 0.5004 0.0070 0.3141 -0.0117 -0.8064 0.0038 -0.0152 0.0149 ( 37.33%) 0.6110* H 35 s(100.00%) 1.0000 0.0006 43. (1.97797) CR ( 1)Mo 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0065 0.0001 0.0000 0.0000 0.0000 0.0000 0.0018 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0000 44. (1.98969) CR ( 2)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 1.0000 0.0023 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 45. (1.99018) CR ( 3)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0013 0.0000 0.0000 -0.0002 0.0000 -1.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0002 0.0000 46. (1.99033) CR ( 4)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99887) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0001 -0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 48. (1.99983) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 49. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 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 0.0000 0.0000 -0.0003 0.0000 51. (1.99887) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0001 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 52. (1.99983) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 53. (1.99908) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 54. (1.99983) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 55. (1.99937) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 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 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 57. (1.99937) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 58. (1.99937) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0002 0.0000 59. (1.99936) CR ( 1) C 28 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 60. (1.99937) CR ( 1) C 32 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 61. (1.47574) LP ( 1)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 0.0002 0.0000 0.0000 0.9960 0.0251 0.0859 0.0018 -0.0001 0.0000 0.0001 0.0000 62. (1.36783) LP ( 2)Mo 1 s( 0.48%)p27.38( 13.28%)d99.99( 86.24%) 0.0000 0.0694 -0.0058 0.0000 0.0498 0.0002 0.0000 -0.3607 0.0122 0.0000 0.0000 0.0000 -0.0644 -0.0012 -0.0001 0.0000 -0.0001 0.0000 -0.9255 -0.0335 -0.0208 -0.0108 63. (1.32711) LP ( 3)Mo 1 s( 0.00%)p 1.00( 12.74%)d 6.85( 87.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.3569 0.0019 -0.0001 0.0000 -0.0791 -0.0019 0.9302 0.0347 -0.0001 0.0000 0.0000 0.0000 64. (1.97064) LP ( 1) O 3 s( 56.77%)p 0.76( 43.23%) -0.0004 0.7533 -0.0141 -0.4329 -0.0054 -0.4948 -0.0049 0.0000 0.0000 65. (1.97274) LP ( 1) O 5 s( 56.54%)p 0.77( 43.46%) -0.0004 0.7518 -0.0147 -0.0125 -0.0002 0.0174 0.0013 -0.6588 -0.0072 66. (1.97039) LP ( 1) O 7 s( 56.82%)p 0.76( 43.18%) -0.0004 0.7536 -0.0140 0.4770 0.0059 -0.4519 -0.0041 0.0000 0.0000 67. (1.97274) LP ( 1) O 9 s( 56.54%)p 0.77( 43.46%) -0.0004 0.7518 -0.0147 -0.0126 -0.0002 0.0174 0.0013 0.6588 0.0072 68. (0.00299) RY*( 1)Mo 1 s( 97.40%)p 0.00( 0.37%)d 0.02( 2.22%) 0.0000 -0.0135 0.9868 0.0000 -0.0010 -0.0269 0.0000 -0.0251 -0.0486 0.0000 0.0000 0.0000 -0.0003 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0070 -0.1486 0.0047 0.0085 69. (0.00140) RY*( 2)Mo 1 s( 2.06%)p 1.33( 2.74%)d46.12( 95.20%) 0.0000 0.0020 0.1437 0.0000 0.0005 -0.1632 0.0000 -0.0119 0.0249 0.0000 0.0000 0.0001 -0.0027 0.0553 0.0000 0.0004 0.0000 0.0001 -0.0292 0.9677 -0.0090 -0.1073 70. (0.00126) RY*( 3)Mo 1 s( 0.15%)p99.99( 89.17%)d68.98( 10.68%) 0.0000 0.0124 0.0373 0.0000 0.0008 -0.0496 0.0000 0.0192 0.9428 0.0000 0.0000 0.0000 0.0034 0.0497 0.0000 0.0004 0.0000 0.0002 0.0123 -0.0753 -0.0252 -0.3128 71. (0.00115) RY*( 4)Mo 1 s( 0.00%)p 1.00( 97.01%)d 0.03( 2.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0000 -0.0131 0.9848 0.0000 0.0000 0.0000 0.0247 -0.0134 0.1707 0.0000 -0.0002 0.0000 -0.0001 72. (0.00109) RY*( 5)Mo 1 s( 0.27%)p99.99( 95.23%)d16.36( 4.49%) 0.0000 -0.0001 0.0524 0.0000 0.0119 0.9745 0.0000 -0.0016 0.0508 0.0000 0.0000 0.0003 0.0032 -0.1321 0.0000 0.0014 0.0000 0.0001 -0.0032 0.1567 -0.0034 -0.0538 73. (0.00101) RY*( 6)Mo 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0013 0.0000 0.0000 0.0006 0.0000 0.0026 0.0228 0.0000 -0.0001 0.0251 -0.9993 0.0006 0.0136 0.0000 0.0006 0.0000 0.0002 74. (0.00085) RY*( 7)Mo 1 s( 0.05%)p99.99( 10.44%)d99.99( 89.51%) 0.0000 0.0001 0.0222 0.0000 -0.0011 0.0129 0.0000 -0.0074 0.3228 0.0000 0.0000 0.0003 -0.0027 -0.0397 0.0000 0.0004 0.0000 -0.0008 -0.0086 0.0971 0.0556 0.9386 75. (0.00078) RY*( 8)Mo 1 s( 0.00%)p 1.00( 2.95%)d32.91( 97.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0140 -0.1712 0.0000 -0.0006 0.0007 0.0096 -0.0309 0.9846 0.0000 0.0000 0.0000 0.0008 76. (0.00050) RY*( 9)Mo 1 s( 0.00%)p 1.00( 2.12%)d46.26( 97.88%) 0.0000 -0.0012 0.0031 0.0000 0.0149 0.1417 0.0000 -0.0007 -0.0294 0.0000 0.0000 0.0000 0.0625 0.9856 0.0000 0.0001 0.0000 0.0006 -0.0048 -0.0262 0.0037 0.0524 77. (0.02021) RY*( 1) C 2 s( 25.54%)p 2.91( 74.46%) 0.0000 -0.0834 0.4985 0.0629 0.5486 0.0785 0.6584 0.0000 0.0000 78. (0.00509) RY*( 2) C 2 s( 0.11%)p99.99( 99.89%) 0.0000 0.0017 0.0329 0.0228 -0.7800 -0.0108 0.6244 0.0000 0.0000 79. (0.00466) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0194 0.9998 80. (0.00314) RY*( 4) C 2 s( 72.44%)p 0.38( 27.56%) 0.0000 -0.0109 0.8511 0.0779 -0.2966 0.0891 -0.4167 0.0000 0.0000 81. (0.00116) RY*( 1) O 3 s( 1.07%)p92.76( 98.93%) 0.0000 0.0008 0.1033 -0.0034 0.7637 -0.0007 -0.6372 0.0000 -0.0001 82. (0.00091) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0009 1.0000 83. (0.00034) RY*( 3) O 3 s( 96.38%)p 0.04( 3.62%) 0.0000 -0.0079 0.9817 -0.0186 -0.1796 -0.0213 -0.0561 0.0000 0.0000 84. (0.00016) RY*( 4) O 3 s( 2.54%)p38.37( 97.46%) 0.0000 0.0223 0.1578 0.0077 0.6197 0.0083 0.7684 0.0000 0.0000 85. (0.02036) RY*( 1) C 4 s( 29.27%)p 2.42( 70.73%) 0.0000 -0.0849 0.5343 0.0012 0.0190 0.0037 0.0061 0.1160 0.8327 86. (0.00378) RY*( 2) C 4 s( 2.39%)p40.88( 97.61%) 0.0000 -0.0046 0.1545 -0.0010 0.0615 0.0136 -0.9810 0.0214 -0.0969 87. (0.00364) RY*( 3) C 4 s( 0.59%)p99.99( 99.41%) 0.0000 -0.0010 0.0766 -0.0164 0.9907 -0.0015 0.0818 0.0120 -0.0741 88. (0.00316) RY*( 4) C 4 s( 65.40%)p 0.53( 34.60%) 0.0000 -0.0136 0.8086 0.0040 -0.1185 -0.0049 0.1754 0.1202 -0.5355 89. (0.00093) RY*( 1) O 5 s( 0.21%)p99.99( 99.79%) 0.0000 0.0004 0.0459 0.0015 -0.8937 0.0006 -0.4460 -0.0014 0.0158 90. (0.00089) RY*( 2) O 5 s( 0.40%)p99.99( 99.60%) 0.0000 0.0006 0.0631 -0.0008 0.4476 0.0014 -0.8915 -0.0021 -0.0288 91. (0.00032) RY*( 3) O 5 s( 96.05%)p 0.04( 3.95%) 0.0000 -0.0083 0.9800 -0.0004 0.0077 0.0005 0.0791 -0.0292 -0.1799 92. (0.00015) RY*( 4) O 5 s( 3.32%)p29.13( 96.68%) 0.0000 0.0211 0.1810 0.0003 0.0289 -0.0004 -0.0045 0.0093 0.9828 93. (0.02033) RY*( 1) C 6 s( 25.98%)p 2.85( 74.02%) 0.0000 -0.0836 0.5028 -0.0698 -0.6094 0.0751 0.5986 0.0000 -0.0001 94. (0.00460) RY*( 2) C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 0.0002 0.0197 -0.9998 95. (0.00407) RY*( 3) C 6 s( 0.41%)p99.99( 99.59%) 0.0000 -0.0023 0.0643 0.0112 -0.6706 0.0227 -0.7386 0.0000 -0.0004 96. (0.00322) RY*( 4) C 6 s( 71.67%)p 0.40( 28.33%) 0.0000 -0.0107 0.8465 -0.0872 0.4193 0.0800 -0.3059 0.0000 0.0002 97. (0.00129) RY*( 1) O 7 s( 0.52%)p99.99( 99.48%) 0.0000 0.0010 0.0722 0.0028 -0.7046 -0.0003 -0.7059 0.0000 0.0000 98. (0.00091) RY*( 2) O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0007 1.0000 99. (0.00033) RY*( 3) O 7 s( 96.06%)p 0.04( 3.94%) 0.0000 -0.0083 0.9801 0.0203 0.1798 -0.0197 -0.0792 0.0000 0.0000 100. (0.00016) RY*( 4) O 7 s( 3.40%)p28.37( 96.60%) 0.0000 0.0217 0.1832 -0.0079 -0.6861 0.0070 0.7036 0.0000 -0.0001 101. (0.02036) RY*( 1) C 8 s( 29.27%)p 2.42( 70.73%) 0.0000 -0.0849 0.5343 0.0012 0.0191 0.0037 0.0061 -0.1160 -0.8328 102. (0.00378) RY*( 2) C 8 s( 2.36%)p41.29( 97.64%) 0.0000 -0.0046 0.1537 -0.0009 0.0547 0.0136 -0.9816 -0.0213 0.0962 103. (0.00365) RY*( 3) C 8 s( 0.61%)p99.99( 99.39%) 0.0000 -0.0011 0.0780 -0.0164 0.9911 -0.0014 0.0751 -0.0122 0.0751 104. (0.00316) RY*( 4) C 8 s( 65.40%)p 0.53( 34.60%) 0.0000 -0.0136 0.8086 0.0040 -0.1189 -0.0049 0.1751 -0.1202 0.5354 105. (0.00093) RY*( 1) O 9 s( 0.21%)p99.99( 99.79%) 0.0000 0.0004 0.0458 0.0015 -0.8942 0.0006 -0.4449 0.0014 -0.0159 106. (0.00089) RY*( 2) O 9 s( 0.40%)p99.99( 99.60%) 0.0000 0.0006 0.0632 -0.0008 0.4466 0.0014 -0.8920 0.0021 0.0289 107. (0.00032) RY*( 3) O 9 s( 96.05%)p 0.04( 3.95%) 0.0000 -0.0083 0.9800 -0.0004 0.0077 0.0005 0.0792 0.0292 0.1798 108. (0.00015) RY*( 4) O 9 s( 3.32%)p29.15( 96.68%) 0.0000 0.0211 0.1809 0.0003 0.0290 -0.0004 -0.0045 -0.0093 -0.9828 109. (0.00240) RY*( 1) P 10 s( 9.61%)p 9.40( 90.39%) 0.0259 0.3090 -0.0252 -0.8505 -0.0312 -0.4230 0.0000 -0.0002 110. (0.00200) RY*( 2) P 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0001 -0.0274 0.9996 111. (0.00167) RY*( 3) P 10 s( 1.41%)p70.08( 98.59%) 0.0095 0.1182 -0.0204 0.4764 0.0165 -0.8708 0.0000 0.0002 112. (0.00038) RY*( 4) P 10 s( 88.98%)p 0.12( 11.02%) -0.0198 0.9431 -0.0141 0.2197 -0.0156 0.2480 0.0000 0.0000 113. (0.00238) RY*( 1) P 11 s( 8.85%)p10.30( 91.15%) 0.0263 0.2964 0.0244 0.8644 -0.0300 -0.4036 0.0000 0.0000 114. (0.00197) RY*( 2) P 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0269 0.9996 115. (0.00190) RY*( 3) P 11 s( 1.39%)p70.90( 98.61%) 0.0080 0.1177 0.0241 -0.4531 0.0140 -0.8832 0.0000 0.0001 116. (0.00037) RY*( 4) P 11 s( 89.76%)p 0.11( 10.24%) -0.0194 0.9472 0.0147 -0.2148 -0.0154 0.2364 0.0000 0.0000 117. (0.00293) RY*( 1) C 12 s( 26.74%)p 2.74( 73.26%) 0.0000 0.0229 0.5166 0.0010 0.5202 -0.0088 0.0767 0.0110 -0.6752 118. (0.00171) RY*( 2) C 12 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0004 0.0153 0.0019 0.5400 0.0012 0.6736 0.0005 0.5043 119. (0.00071) RY*( 3) C 12 s( 8.49%)p10.79( 91.51%) 0.0000 0.0238 0.2903 -0.0019 -0.6526 -0.0047 0.6691 0.0080 -0.2037 120. (0.00007) RY*( 4) C 12 s( 64.87%)p 0.54( 35.13%) 121. (0.00074) RY*( 1) H 13 s(100.00%) -0.0006 1.0000 122. (0.00149) RY*( 1) H 14 s(100.00%) -0.0028 1.0000 123. (0.00079) RY*( 1) H 15 s(100.00%) -0.0004 1.0000 124. (0.00293) RY*( 1) C 16 s( 26.75%)p 2.74( 73.25%) 0.0000 0.0229 0.5167 0.0010 0.5202 -0.0088 0.0769 -0.0110 0.6751 125. (0.00171) RY*( 2) C 16 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0004 0.0153 0.0019 0.5399 0.0012 0.6736 -0.0005 -0.5045 126. (0.00071) RY*( 3) C 16 s( 8.49%)p10.78( 91.51%) 0.0000 0.0237 0.2903 -0.0019 -0.6527 -0.0047 0.6691 -0.0080 0.2036 127. (0.00007) RY*( 4) C 16 s( 64.87%)p 0.54( 35.13%) 128. (0.00149) RY*( 1) H 17 s(100.00%) -0.0028 1.0000 129. (0.00074) RY*( 1) H 18 s(100.00%) -0.0006 1.0000 130. (0.00079) RY*( 1) H 19 s(100.00%) -0.0004 1.0000 131. (0.00327) RY*( 1) C 20 s( 22.17%)p 3.51( 77.83%) 0.0000 0.0197 0.4704 0.0082 -0.1372 0.0052 -0.8714 0.0000 0.0001 132. (0.00186) RY*( 2) C 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0024 1.0000 133. (0.00094) RY*( 3) C 20 s( 22.68%)p 3.41( 77.32%) 0.0000 0.0235 0.4757 0.0119 -0.7918 0.0052 0.3821 0.0000 0.0001 134. (0.00007) RY*( 4) C 20 s( 55.28%)p 0.81( 44.72%) 135. (0.00064) RY*( 1) H 21 s(100.00%) -0.0006 1.0000 136. (0.00140) RY*( 1) H 22 s(100.00%) -0.0027 1.0000 137. (0.00064) RY*( 1) H 23 s(100.00%) -0.0006 1.0000 138. (0.00304) RY*( 1) C 24 s( 26.62%)p 2.76( 73.38%) 0.0000 0.0220 0.5155 -0.0074 -0.0629 0.0012 -0.5342 -0.0088 0.6666 139. (0.00178) RY*( 2) C 24 s( 0.11%)p99.99( 99.89%) 0.0000 0.0006 0.0330 -0.0018 -0.4847 0.0010 0.7155 0.0000 0.5021 140. (0.00099) RY*( 3) C 24 s( 11.17%)p 7.95( 88.83%) 0.0000 0.0240 0.3334 -0.0057 0.8235 0.0024 0.4285 -0.0098 0.1624 141. (0.00008) RY*( 4) C 24 s( 62.22%)p 0.61( 37.78%) 142. (0.00143) RY*( 1) H 25 s(100.00%) -0.0027 1.0000 143. (0.00073) RY*( 1) H 26 s(100.00%) -0.0006 1.0000 144. (0.00065) RY*( 1) H 27 s(100.00%) -0.0006 1.0000 145. (0.00297) RY*( 1) C 28 s( 22.87%)p 3.37( 77.13%) 0.0000 0.0236 0.4776 0.0062 -0.7659 -0.0161 0.4295 0.0000 -0.0006 146. (0.00168) RY*( 2) C 28 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0006 0.0055 1.0000 147. (0.00063) RY*( 3) C 28 s( 17.49%)p 4.72( 82.51%) 0.0000 0.0200 0.4178 0.0025 0.6289 -0.0069 0.6554 0.0000 -0.0001 148. (0.00010) RY*( 4) C 28 s( 59.76%)p 0.67( 40.24%) 149. (0.00082) RY*( 1) H 29 s(100.00%) -0.0005 1.0000 150. (0.00082) RY*( 1) H 30 s(100.00%) -0.0005 1.0000 151. (0.00157) RY*( 1) H 31 s(100.00%) -0.0030 1.0000 152. (0.00304) RY*( 1) C 32 s( 26.64%)p 2.75( 73.36%) 0.0000 0.0220 0.5156 -0.0074 -0.0622 0.0012 -0.5349 0.0088 -0.6660 153. (0.00178) RY*( 2) C 32 s( 0.11%)p99.99( 99.89%) 0.0000 0.0006 0.0330 -0.0018 -0.4844 0.0010 0.7148 0.0000 -0.5033 154. (0.00099) RY*( 3) C 32 s( 11.16%)p 7.96( 88.84%) 0.0000 0.0240 0.3331 -0.0058 0.8236 0.0024 0.4285 0.0098 -0.1622 155. (0.00008) RY*( 4) C 32 s( 62.23%)p 0.61( 37.77%) 156. (0.00073) RY*( 1) H 33 s(100.00%) -0.0006 1.0000 157. (0.00143) RY*( 1) H 34 s(100.00%) -0.0027 1.0000 158. (0.00065) RY*( 1) H 35 s(100.00%) -0.0006 1.0000 159. (0.10646) BD*( 1)Mo 1 - C 2 ( 67.40%) 0.8210*Mo 1 s( 19.10%)p 2.09( 39.97%)d 2.14( 40.94%) -0.0019 0.4369 -0.0053 0.0012 -0.4515 0.0000 0.0013 -0.4425 -0.0014 0.0000 0.0000 0.0000 0.5425 -0.0263 0.0000 0.0000 0.0000 0.0000 0.1498 0.0012 -0.3027 0.0161 ( 32.60%) -0.5709* C 2 s( 68.33%)p 0.46( 31.67%) 0.0003 0.8255 -0.0437 0.3488 0.0273 0.4398 0.0291 0.0000 0.0000 160. (0.13056) BD*( 1)Mo 1 - C 4 ( 69.52%) 0.8338*Mo 1 s( 17.04%)p 2.56( 43.69%)d 2.30( 39.27%) -0.0031 0.4128 0.0038 0.0000 -0.0052 0.0001 0.0004 0.0238 -0.0018 -0.0002 -0.6604 -0.0121 0.0007 0.0001 0.0238 -0.0015 -0.2513 -0.0006 0.0088 0.0008 0.5726 -0.0333 ( 30.48%) -0.5521* C 4 s( 69.42%)p 0.44( 30.58%) 0.0003 0.8320 -0.0436 0.0084 0.0006 0.0153 -0.0021 0.5516 0.0359 161. (0.12201) BD*( 1)Mo 1 - C 6 ( 66.94%) 0.8182*Mo 1 s( 18.95%)p 2.04( 38.63%)d 2.24( 42.42%) -0.0019 0.4353 -0.0047 -0.0013 0.4738 0.0003 0.0010 -0.4022 -0.0026 0.0000 0.0000 0.0000 -0.5194 0.0273 0.0001 0.0000 0.0000 0.0000 0.2575 -0.0012 -0.2951 0.0180 ( 33.06%) -0.5749* C 6 s( 68.29%)p 0.46( 31.71%) 0.0003 0.8252 -0.0440 -0.3831 -0.0288 0.4109 0.0266 0.0000 0.0000 162. (0.13056) BD*( 1)Mo 1 - C 8 ( 69.52%) 0.8338*Mo 1 s( 17.04%)p 2.56( 43.69%)d 2.30( 39.27%) -0.0031 0.4128 0.0038 0.0000 -0.0052 0.0001 0.0004 0.0238 -0.0018 0.0002 0.6604 0.0121 0.0006 0.0001 -0.0239 0.0015 0.2513 0.0006 0.0088 0.0008 0.5725 -0.0333 ( 30.48%) -0.5521* C 8 s( 69.42%)p 0.44( 30.58%) 0.0003 0.8320 -0.0436 0.0085 0.0006 0.0153 -0.0021 -0.5516 -0.0359 163. (0.10388) BD*( 1)Mo 1 - P 10 ( 74.23%) 0.8616*Mo 1 s( 13.59%)p 4.03( 54.72%)d 2.33( 31.68%) -0.0032 0.3682 0.0199 -0.0011 0.5247 -0.0122 -0.0001 0.5212 -0.0143 0.0000 0.0000 0.0000 0.4551 -0.0358 0.0000 0.0000 0.0000 0.0000 -0.1732 -0.0011 -0.2790 0.0241 ( 25.77%) -0.5076* P 10 s( 38.15%)p 1.62( 61.85%) 0.6173 -0.0195 -0.6257 0.0336 -0.4744 0.0282 0.0000 0.0000 164. (0.11740) BD*( 1)Mo 1 - P 11 ( 73.94%) 0.8599*Mo 1 s( 13.84%)p 3.84( 53.21%)d 2.38( 32.94%) -0.0031 0.3716 0.0186 0.0010 -0.5417 0.0136 0.0000 0.4882 -0.0128 0.0000 0.0000 0.0000 -0.4698 0.0354 0.0000 0.0000 0.0000 0.0000 -0.1529 -0.0027 -0.2891 0.0231 ( 26.06%) -0.5105* P 11 s( 38.06%)p 1.63( 61.94%) 0.6166 -0.0195 0.6122 -0.0330 -0.4927 0.0288 0.0000 0.0000 165. (0.01404) BD*( 1) C 2 - O 3 ( 69.87%) 0.8359* C 2 s( 33.18%)p 2.01( 66.82%) -0.0003 0.5550 0.1540 -0.4193 0.0401 -0.6992 0.0436 0.0000 0.0000 ( 30.13%) -0.5489* O 3 s( 42.39%)p 1.36( 57.61%) 0.0000 0.6507 0.0223 0.5969 -0.0176 0.4681 -0.0203 0.0000 0.0000 166. (0.22770) BD*( 2) C 2 - O 3 ( 75.57%) 0.8693* C 2 s( 0.40%)p99.99( 99.60%) 0.0000 0.0590 0.0223 -0.8319 -0.0164 0.5509 0.0181 0.0003 0.0000 ( 24.43%) -0.4943* O 3 s( 0.86%)p99.99( 99.14%) 0.0000 0.0926 0.0030 -0.6752 -0.0039 0.7318 -0.0013 0.0003 0.0000 167. (0.19651) BD*( 3) C 2 - O 3 ( 75.33%) 0.8679* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.9998 0.0194 ( 24.67%) -0.4967* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 1.0000 0.0009 168. (0.01056) BD*( 1) C 4 - O 5 ( 70.12%) 0.8374* C 4 s( 32.94%)p 2.04( 67.06%) -0.0002 0.5480 0.1705 -0.0139 0.0014 -0.0177 0.0004 -0.8164 0.0602 ( 29.88%) -0.5466* O 5 s( 43.43%)p 1.30( 56.57%) 0.0000 0.6586 0.0232 0.0149 -0.0005 -0.0548 0.0008 0.7496 -0.0256 169. (0.18730) BD*( 2) C 4 - O 5 ( 75.46%) 0.8687* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0013 0.9570 0.0161 0.2889 0.0038 -0.0224 -0.0008 ( 24.54%) -0.4953* O 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0062 0.0001 0.9575 0.0016 0.2885 0.0005 -0.0035 -0.0003 170. (0.18352) BD*( 3) C 4 - O 5 ( 75.42%) 0.8685* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0028 0.0034 -0.2893 -0.0049 0.9570 0.0138 -0.0173 -0.0039 ( 24.58%) -0.4957* O 5 s( 0.05%)p99.99( 99.95%) 0.0000 0.0222 0.0010 -0.2879 -0.0006 0.9558 0.0015 0.0561 -0.0007 171. (0.01519) BD*( 1) C 6 - O 7 ( 69.87%) 0.8359* C 6 s( 33.26%)p 2.01( 66.74%) 0.0003 -0.5554 -0.1552 -0.4742 0.0452 0.6625 -0.0396 0.0000 0.0000 ( 30.13%) -0.5489* O 7 s( 42.22%)p 1.37( 57.78%) 0.0000 -0.6494 -0.0220 0.6441 -0.0189 -0.4028 0.0185 0.0001 0.0000 172. (0.23411) BD*( 2) C 6 - O 7 ( 75.60%) 0.8695* C 6 s( 0.39%)p99.99( 99.61%) -0.0001 0.0586 0.0226 0.7847 0.0152 0.6162 0.0188 0.0000 0.0000 ( 24.40%) -0.4939* O 7 s( 0.98%)p99.99( 99.02%) 0.0000 0.0988 0.0036 0.5976 0.0039 0.7957 -0.0014 0.0000 0.0000 173. (0.19934) BD*( 3) C 6 - O 7 ( 75.36%) 0.8681* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0197 ( 24.64%) -0.4964* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 1.0000 0.0007 174. (0.01056) BD*( 1) C 8 - O 9 ( 70.12%) 0.8374* C 8 s( 32.94%)p 2.04( 67.06%) -0.0002 0.5480 0.1705 -0.0140 0.0014 -0.0177 0.0004 0.8164 -0.0602 ( 29.88%) -0.5466* O 9 s( 43.43%)p 1.30( 56.57%) 0.0000 0.6586 0.0232 0.0150 -0.0006 -0.0548 0.0008 -0.7495 0.0256 175. (0.18730) BD*( 2) C 8 - O 9 ( 75.46%) 0.8687* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0013 0.9571 0.0161 0.2885 0.0038 0.0225 0.0008 ( 24.54%) -0.4953* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0062 0.0001 0.9576 0.0016 0.2881 0.0005 0.0036 0.0003 176. (0.18352) BD*( 3) C 8 - O 9 ( 75.42%) 0.8685* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0028 0.0034 -0.2889 -0.0049 0.9571 0.0138 0.0172 0.0039 ( 24.58%) -0.4957* O 9 s( 0.05%)p99.99( 99.95%) 0.0000 0.0222 0.0010 -0.2875 -0.0006 0.9559 0.0015 -0.0561 0.0007 177. (0.02983) BD*( 1) P 10 - C 24 ( 59.14%) 0.7690* P 10 s( 20.62%)p 3.85( 79.38%) 0.4538 0.0144 0.5305 0.0087 -0.1093 -0.0028 0.7071 0.0194 ( 40.86%) -0.6392* C 24 s( 24.25%)p 3.12( 75.75%) 0.0003 0.4921 -0.0181 -0.5459 -0.0160 0.0795 0.0009 -0.6727 -0.0182 178. (0.03952) BD*( 1) P 10 - C 28 ( 59.90%) 0.7739* P 10 s( 20.62%)p 3.85( 79.38%) 0.4537 0.0189 -0.2092 -0.0151 0.8657 0.0205 -0.0006 0.0000 ( 40.10%) -0.6333* C 28 s( 24.56%)p 3.07( 75.44%) 0.0003 0.4953 -0.0182 0.1383 0.0102 -0.8571 -0.0228 0.0006 0.0000 179. (0.02983) BD*( 1) P 10 - C 32 ( 59.14%) 0.7690* P 10 s( 20.62%)p 3.85( 79.38%) 0.4538 0.0144 0.5311 0.0088 -0.1101 -0.0029 -0.7065 -0.0194 ( 40.86%) -0.6393* C 32 s( 24.25%)p 3.12( 75.75%) 0.0003 0.4921 -0.0181 -0.5465 -0.0160 0.0803 0.0009 0.6722 0.0182 180. (0.03314) BD*( 1) P 11 - C 12 ( 59.56%) 0.7718* P 11 s( 20.55%)p 3.87( 79.45%) 0.4530 0.0167 -0.0197 0.0053 0.5421 0.0117 -0.7069 -0.0190 ( 40.44%) -0.6359* C 12 s( 24.41%)p 3.10( 75.59%) 0.0003 0.4937 -0.0181 0.0666 0.0007 -0.5433 -0.0146 0.6750 0.0201 181. (0.03314) BD*( 1) P 11 - C 16 ( 59.56%) 0.7718* P 11 s( 20.55%)p 3.87( 79.45%) 0.4530 0.0167 -0.0196 0.0053 0.5423 0.0117 0.7068 0.0190 ( 40.44%) -0.6359* C 16 s( 24.41%)p 3.10( 75.59%) 0.0003 0.4937 -0.0181 0.0665 0.0007 -0.5435 -0.0146 -0.6749 -0.0201 182. (0.02992) BD*( 1) P 11 - C 20 ( 59.00%) 0.7681* P 11 s( 20.85%)p 3.80( 79.15%) 0.4564 0.0144 -0.7894 -0.0170 -0.4099 -0.0132 0.0001 0.0000 ( 41.00%) -0.6403* C 20 s( 24.21%)p 3.13( 75.79%) 0.0003 0.4917 -0.0180 0.7933 0.0216 0.3579 0.0076 -0.0001 0.0000 183. (0.00450) BD*( 1) C 12 - H 13 ( 37.45%) 0.6119* C 12 s( 25.05%)p 2.99( 74.95%) 0.0000 -0.5005 -0.0065 0.0392 -0.0004 0.4594 0.0102 0.7325 -0.0152 ( 62.55%) -0.7909* H 13 s(100.00%) -1.0000 -0.0006 184. (0.00856) BD*( 1) C 12 - H 14 ( 38.06%) 0.6169* C 12 s( 25.61%)p 2.91( 74.39%) 0.0000 0.5060 0.0051 -0.7126 0.0026 0.4781 -0.0126 0.0845 0.0157 ( 61.94%) -0.7870* H 14 s(100.00%) 1.0000 0.0028 185. (0.00471) BD*( 1) C 12 - H 15 ( 38.23%) 0.6183* C 12 s( 24.81%)p 3.03( 75.19%) 0.0000 -0.4980 -0.0090 -0.6973 0.0016 -0.5147 0.0127 0.0193 -0.0151 ( 61.77%) -0.7859* H 15 s(100.00%) -1.0000 -0.0004 186. (0.00856) BD*( 1) C 16 - H 17 ( 38.06%) 0.6169* C 16 s( 25.61%)p 2.91( 74.39%) 0.0000 0.5060 0.0051 -0.7125 0.0026 0.4782 -0.0126 -0.0845 -0.0157 ( 61.94%) -0.7870* H 17 s(100.00%) 1.0000 0.0028 187. (0.00450) BD*( 1) C 16 - H 18 ( 37.45%) 0.6119* C 16 s( 25.05%)p 2.99( 74.95%) 0.0000 -0.5005 -0.0065 0.0391 -0.0004 0.4593 0.0102 -0.7326 0.0152 ( 62.55%) -0.7909* H 18 s(100.00%) -1.0000 -0.0006 188. (0.00471) BD*( 1) C 16 - H 19 ( 38.23%) 0.6183* C 16 s( 24.81%)p 3.03( 75.19%) 0.0000 -0.4980 -0.0090 -0.6974 0.0016 -0.5147 0.0127 -0.0191 0.0151 ( 61.77%) -0.7859* H 19 s(100.00%) -1.0000 -0.0004 189. (0.00435) BD*( 1) C 20 - H 21 ( 37.40%) 0.6116* C 20 s( 25.03%)p 2.99( 74.97%) 0.0000 -0.5003 -0.0069 0.0888 -0.0184 0.4912 -0.0084 -0.7072 0.0017 ( 62.60%) -0.7912* H 21 s(100.00%) -1.0000 -0.0006 190. (0.00841) BD*( 1) C 20 - H 22 ( 38.18%) 0.6179* C 20 s( 25.59%)p 2.91( 74.41%) 0.0000 -0.5058 -0.0067 0.5954 -0.0191 -0.6238 -0.0102 0.0000 0.0000 ( 61.82%) -0.7863* H 22 s(100.00%) -1.0000 -0.0027 191. (0.00435) BD*( 1) C 20 - H 23 ( 37.40%) 0.6116* C 20 s( 25.03%)p 2.99( 74.97%) 0.0000 -0.5003 -0.0069 0.0889 -0.0184 0.4914 -0.0084 0.7070 -0.0017 ( 62.60%) -0.7912* H 23 s(100.00%) -1.0000 -0.0006 192. (0.00830) BD*( 1) C 24 - H 25 ( 38.16%) 0.6177* C 24 s( 25.59%)p 2.91( 74.41%) 0.0000 -0.5059 -0.0060 -0.6462 0.0134 -0.5644 -0.0022 0.0870 0.0159 ( 61.84%) -0.7864* H 25 s(100.00%) -1.0000 -0.0027 193. (0.00453) BD*( 1) C 24 - H 26 ( 37.63%) 0.6134* C 24 s( 24.98%)p 3.00( 75.02%) 0.0001 -0.4997 -0.0076 0.4309 0.0104 -0.1578 -0.0026 -0.7344 0.0166 ( 62.37%) -0.7898* H 26 s(100.00%) -1.0000 -0.0006 194. (0.00435) BD*( 1) C 24 - H 27 ( 37.33%) 0.6110* C 24 s( 25.05%)p 2.99( 74.95%) 0.0001 -0.5004 -0.0070 -0.3141 0.0117 0.8064 -0.0037 -0.0164 0.0149 ( 62.67%) -0.7916* H 27 s(100.00%) -1.0000 -0.0006 195. (0.00471) BD*( 1) C 28 - H 29 ( 38.10%) 0.6173* C 28 s( 24.85%)p 3.02( 75.15%) 0.0000 -0.4984 -0.0080 0.4522 -0.0020 -0.2149 0.0183 0.7075 -0.0039 ( 61.90%) -0.7868* H 29 s(100.00%) -1.0000 -0.0005 196. (0.00471) BD*( 1) C 28 - H 30 ( 38.10%) 0.6173* C 28 s( 24.85%)p 3.02( 75.15%) 0.0000 -0.4984 -0.0081 0.4529 -0.0020 -0.2158 0.0183 -0.7067 0.0039 ( 61.90%) -0.7868* H 30 s(100.00%) -1.0000 -0.0005 197. (0.00904) BD*( 1) C 28 - H 31 ( 37.91%) 0.6157* C 28 s( 25.62%)p 2.90( 74.38%) 0.0000 -0.5062 -0.0047 -0.7558 -0.0042 -0.4149 0.0209 -0.0001 0.0000 ( 62.09%) -0.7880* H 31 s(100.00%) -1.0000 -0.0030 198. (0.00453) BD*( 1) C 32 - H 33 ( 37.63%) 0.6134* C 32 s( 24.98%)p 3.00( 75.02%) 0.0001 -0.4997 -0.0076 0.4303 0.0104 -0.1569 -0.0026 0.7349 -0.0166 ( 62.37%) -0.7898* H 33 s(100.00%) -1.0000 -0.0006 199. (0.00830) BD*( 1) C 32 - H 34 ( 38.16%) 0.6177* C 32 s( 25.59%)p 2.91( 74.41%) 0.0000 -0.5059 -0.0060 -0.6461 0.0134 -0.5645 -0.0022 -0.0868 -0.0159 ( 61.84%) -0.7864* H 34 s(100.00%) -1.0000 -0.0027 200. (0.00435) BD*( 1) C 32 - H 35 ( 37.33%) 0.6110* C 32 s( 25.05%)p 2.99( 74.95%) 0.0001 -0.5004 -0.0070 -0.3141 0.0117 0.8064 -0.0038 0.0152 -0.0149 ( 62.67%) -0.7916* H 35 s(100.00%) -1.0000 -0.0006 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Mo 1 - C 2 90.0 227.8 90.0 224.5 3.3 90.0 51.3 3.5 2. BD ( 1)Mo 1 - C 4 178.7 117.3 -- -- -- 1.6 55.6 2.4 3. BD ( 1)Mo 1 - C 6 90.0 316.7 90.0 319.5 2.8 90.0 133.3 3.4 4. BD ( 1)Mo 1 - C 8 1.3 117.5 -- -- -- 178.4 55.4 2.4 5. BD ( 1)Mo 1 - P 10 90.0 42.9 90.0 44.7 1.8 90.0 217.0 5.9 6. BD ( 1)Mo 1 - P 11 90.0 138.2 -- -- -- 90.0 321.3 3.1 7. BD ( 1) C 2 - O 3 90.0 228.9 90.0 240.0 11.1 90.0 37.7 11.2 8. BD ( 2) C 2 - O 3 90.0 228.9 90.0 146.2 82.7 90.0 132.9 84.0 9. BD ( 3) C 2 - O 3 90.0 228.9 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - O 5 178.2 126.1 178.4 234.3 2.8 4.4 284.9 2.8 11. BD ( 2) C 4 - O 5 178.2 126.1 91.3 16.7 89.3 90.2 16.8 89.6 12. BD ( 3) C 4 - O 5 178.2 126.1 91.2 106.9 87.1 86.8 106.8 88.5 13. BD ( 1) C 6 - O 7 90.0 316.5 90.0 304.6 11.9 90.0 148.4 11.9 14. BD ( 2) C 6 - O 7 90.0 316.5 90.0 38.4 81.9 90.0 52.9 83.6 15. BD ( 3) C 6 - O 7 90.0 316.5 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 8 - O 9 1.8 126.3 1.6 234.0 2.8 175.6 285.0 2.8 17. BD ( 2) C 8 - O 9 1.8 126.3 88.7 16.7 89.3 89.8 16.7 89.6 18. BD ( 3) C 8 - O 9 1.8 126.3 88.8 106.8 87.1 93.2 106.7 88.5 19. BD ( 1) P 10 - C 24 39.3 352.3 37.2 348.3 3.3 -- -- -- 20. BD ( 1) P 10 - C 28 90.0 99.6 90.0 104.2 4.6 -- -- -- 21. BD ( 1) P 10 - C 32 140.6 352.3 142.8 348.2 3.3 -- -- -- 22. BD ( 1) P 11 - C 12 140.7 96.7 142.7 91.5 3.8 -- -- -- 23. BD ( 1) P 11 - C 16 39.3 96.7 37.4 91.5 3.8 -- -- -- 24. BD ( 1) P 11 - C 20 90.0 204.1 90.0 207.7 3.6 -- -- -- 25. BD ( 1) C 12 - H 13 148.2 265.5 146.7 265.3 1.5 -- -- -- 26. BD ( 1) C 12 - H 14 85.4 145.6 83.3 146.7 2.5 -- -- -- 27. BD ( 1) C 12 - H 15 91.8 36.5 90.3 35.8 1.7 -- -- -- 28. BD ( 1) C 16 - H 17 94.6 145.6 96.7 146.7 2.5 -- -- -- 29. BD ( 1) C 16 - H 18 31.7 265.5 33.3 265.3 1.5 -- -- -- 30. BD ( 1) C 16 - H 19 88.2 36.5 89.7 35.8 1.7 -- -- -- 31. BD ( 1) C 20 - H 21 35.9 259.5 34.7 261.7 1.8 -- -- -- 32. BD ( 1) C 20 - H 22 90.0 134.9 90.0 132.3 2.6 -- -- -- 33. BD ( 1) C 20 - H 23 144.1 259.5 145.3 261.7 1.8 -- -- -- 34. BD ( 1) C 24 - H 25 94.8 40.5 96.9 41.8 2.5 -- -- -- 35. BD ( 1) C 24 - H 26 31.4 160.6 33.2 160.0 1.8 -- -- -- 36. BD ( 1) C 24 - H 27 88.4 291.2 89.9 290.6 1.6 -- -- -- 37. BD ( 1) C 28 - H 29 144.6 153.9 145.1 156.4 1.5 -- -- -- 38. BD ( 1) C 28 - H 30 35.5 153.8 35.0 156.3 1.5 -- -- -- 39. BD ( 1) C 28 - H 31 90.0 30.0 90.0 27.4 2.6 -- -- -- 40. BD ( 1) C 32 - H 33 148.6 160.7 146.9 160.1 1.8 -- -- -- 41. BD ( 1) C 32 - H 34 85.2 40.5 83.1 41.9 2.5 -- -- -- 42. BD ( 1) C 32 - H 35 91.5 291.2 90.0 290.6 1.6 -- -- -- 64. LP ( 1) O 3 -- -- 90.0 228.7 -- -- -- -- 65. LP ( 1) O 5 -- -- 178.1 124.3 -- -- -- -- 66. LP ( 1) O 7 -- -- 90.0 316.6 -- -- -- -- 67. LP ( 1) O 9 -- -- 1.9 124.4 -- -- -- -- 159. BD*( 1)Mo 1 - C 2 90.0 227.8 90.0 224.5 3.3 90.0 51.3 3.5 160. BD*( 1)Mo 1 - C 4 178.7 117.3 -- -- -- 1.6 55.6 2.4 161. BD*( 1)Mo 1 - C 6 90.0 316.7 90.0 319.5 2.8 90.0 133.3 3.4 162. BD*( 1)Mo 1 - C 8 1.3 117.5 -- -- -- 178.4 55.4 2.4 163. BD*( 1)Mo 1 - P 10 90.0 42.9 90.0 44.7 1.8 90.0 217.0 5.9 164. BD*( 1)Mo 1 - P 11 90.0 138.2 -- -- -- 90.0 321.3 3.1 166. BD*( 2) C 2 - O 3 90.0 228.9 90.0 146.2 82.7 90.0 132.9 84.0 167. BD*( 3) C 2 - O 3 90.0 228.9 0.0 0.0 90.0 0.0 0.0 90.0 169. BD*( 2) C 4 - O 5 178.2 126.1 91.3 16.7 89.3 90.2 16.8 89.6 170. BD*( 3) C 4 - O 5 178.2 126.1 91.2 106.9 87.1 86.8 106.8 88.5 172. BD*( 2) C 6 - O 7 90.0 316.5 90.0 38.4 81.9 90.0 52.9 83.6 173. BD*( 3) C 6 - O 7 90.0 316.5 0.0 0.0 90.0 0.0 0.0 90.0 175. BD*( 2) C 8 - O 9 1.8 126.3 88.7 16.7 89.3 89.8 16.7 89.6 176. BD*( 3) C 8 - O 9 1.8 126.3 88.8 106.8 87.1 93.2 106.7 88.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Mo 1 - C 2 / 62. LP ( 2)Mo 1 0.67 0.46 0.026 1. BD ( 1)Mo 1 - C 2 / 68. RY*( 1)Mo 1 3.20 10.80 0.170 1. BD ( 1)Mo 1 - C 2 / 69. RY*( 2)Mo 1 0.70 1.36 0.028 1. BD ( 1)Mo 1 - C 2 / 70. RY*( 3)Mo 1 0.62 1.14 0.024 1. BD ( 1)Mo 1 - C 2 / 80. RY*( 4) C 2 1.13 2.10 0.044 1. BD ( 1)Mo 1 - C 2 / 83. RY*( 3) O 3 1.68 2.70 0.062 1. BD ( 1)Mo 1 - C 2 / 85. RY*( 1) C 4 0.51 1.12 0.022 1. BD ( 1)Mo 1 - C 2 / 88. RY*( 4) C 4 0.57 2.05 0.031 1. BD ( 1)Mo 1 - C 2 / 93. RY*( 1) C 6 0.67 1.15 0.025 1. BD ( 1)Mo 1 - C 2 /101. RY*( 1) C 8 0.51 1.12 0.022 1. BD ( 1)Mo 1 - C 2 /104. RY*( 4) C 8 0.57 2.05 0.031 1. BD ( 1)Mo 1 - C 2 /159. BD*( 1)Mo 1 - C 2 1.69 0.94 0.036 1. BD ( 1)Mo 1 - C 2 /160. BD*( 1)Mo 1 - C 4 6.83 0.91 0.071 1. BD ( 1)Mo 1 - C 2 /161. BD*( 1)Mo 1 - C 6 5.26 0.94 0.063 1. BD ( 1)Mo 1 - C 2 /162. BD*( 1)Mo 1 - C 8 6.83 0.91 0.071 1. BD ( 1)Mo 1 - C 2 /163. BD*( 1)Mo 1 - P 10 7.06 0.92 0.072 1. BD ( 1)Mo 1 - C 2 /164. BD*( 1)Mo 1 - P 11 5.96 0.91 0.066 1. BD ( 1)Mo 1 - C 2 /165. BD*( 1) C 2 - O 3 0.75 1.13 0.026 1. BD ( 1)Mo 1 - C 2 /168. BD*( 1) C 4 - O 5 0.75 1.13 0.027 1. BD ( 1)Mo 1 - C 2 /169. BD*( 2) C 4 - O 5 1.59 0.56 0.027 1. BD ( 1)Mo 1 - C 2 /171. BD*( 1) C 6 - O 7 0.61 1.12 0.024 1. BD ( 1)Mo 1 - C 2 /172. BD*( 2) C 6 - O 7 1.77 0.58 0.030 1. BD ( 1)Mo 1 - C 2 /174. BD*( 1) C 8 - O 9 0.75 1.13 0.027 1. BD ( 1)Mo 1 - C 2 /175. BD*( 2) C 8 - O 9 1.59 0.56 0.027 2. BD ( 1)Mo 1 - C 4 / 68. RY*( 1)Mo 1 2.72 10.80 0.156 2. BD ( 1)Mo 1 - C 4 / 77. RY*( 1) C 2 0.63 1.15 0.024 2. BD ( 1)Mo 1 - C 4 / 88. RY*( 4) C 4 1.25 2.06 0.046 2. BD ( 1)Mo 1 - C 4 / 91. RY*( 3) O 5 1.59 2.62 0.059 2. BD ( 1)Mo 1 - C 4 / 93. RY*( 1) C 6 0.61 1.15 0.024 2. BD ( 1)Mo 1 - C 4 /101. RY*( 1) C 8 1.46 1.13 0.037 2. BD ( 1)Mo 1 - C 4 /159. BD*( 1)Mo 1 - C 2 5.64 0.94 0.066 2. BD ( 1)Mo 1 - C 4 /160. BD*( 1)Mo 1 - C 4 0.89 0.92 0.026 2. BD ( 1)Mo 1 - C 4 /161. BD*( 1)Mo 1 - C 6 5.76 0.94 0.067 2. BD ( 1)Mo 1 - C 4 /162. BD*( 1)Mo 1 - C 8 8.04 0.92 0.078 2. BD ( 1)Mo 1 - C 4 /163. BD*( 1)Mo 1 - P 10 4.59 0.92 0.058 2. BD ( 1)Mo 1 - C 4 /164. BD*( 1)Mo 1 - P 11 4.51 0.91 0.058 2. BD ( 1)Mo 1 - C 4 /165. BD*( 1) C 2 - O 3 0.85 1.13 0.028 2. BD ( 1)Mo 1 - C 4 /167. BD*( 3) C 2 - O 3 1.26 0.57 0.025 2. BD ( 1)Mo 1 - C 4 /168. BD*( 1) C 4 - O 5 0.86 1.13 0.028 2. BD ( 1)Mo 1 - C 4 /171. BD*( 1) C 6 - O 7 0.81 1.13 0.027 2. BD ( 1)Mo 1 - C 4 /173. BD*( 3) C 6 - O 7 1.18 0.57 0.024 2. BD ( 1)Mo 1 - C 4 /177. BD*( 1) P 10 - C 24 0.60 0.76 0.019 2. BD ( 1)Mo 1 - C 4 /181. BD*( 1) P 11 - C 16 0.78 0.76 0.022 3. BD ( 1)Mo 1 - C 6 / 62. LP ( 2)Mo 1 0.66 0.46 0.026 3. BD ( 1)Mo 1 - C 6 / 68. RY*( 1)Mo 1 3.62 10.80 0.180 3. BD ( 1)Mo 1 - C 6 / 69. RY*( 2)Mo 1 0.71 1.36 0.028 3. BD ( 1)Mo 1 - C 6 / 70. RY*( 3)Mo 1 0.61 1.14 0.024 3. BD ( 1)Mo 1 - C 6 / 77. RY*( 1) C 2 0.60 1.14 0.024 3. BD ( 1)Mo 1 - C 6 / 78. RY*( 2) C 2 0.55 1.05 0.022 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 / 88. RY*( 4) C 4 0.71 2.05 0.035 3. BD ( 1)Mo 1 - C 6 / 96. RY*( 4) C 6 1.24 2.08 0.046 3. BD ( 1)Mo 1 - C 6 / 99. RY*( 3) O 7 1.82 2.73 0.064 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 /104. RY*( 4) C 8 0.71 2.05 0.035 3. BD ( 1)Mo 1 - C 6 /159. BD*( 1)Mo 1 - C 2 5.36 0.94 0.063 3. BD ( 1)Mo 1 - C 6 /160. BD*( 1)Mo 1 - C 4 7.02 0.91 0.072 3. BD ( 1)Mo 1 - C 6 /161. BD*( 1)Mo 1 - C 6 2.05 0.94 0.039 3. BD ( 1)Mo 1 - C 6 /162. BD*( 1)Mo 1 - C 8 7.02 0.91 0.072 3. BD ( 1)Mo 1 - C 6 /163. BD*( 1)Mo 1 - P 10 6.61 0.92 0.070 3. BD ( 1)Mo 1 - C 6 /164. BD*( 1)Mo 1 - P 11 6.71 0.91 0.070 3. BD ( 1)Mo 1 - C 6 /165. BD*( 1) C 2 - O 3 0.63 1.13 0.024 3. BD ( 1)Mo 1 - C 6 /166. BD*( 2) C 2 - O 3 1.55 0.58 0.028 3. BD ( 1)Mo 1 - C 6 /168. BD*( 1) C 4 - O 5 0.77 1.13 0.027 3. BD ( 1)Mo 1 - C 6 /170. BD*( 3) C 4 - O 5 1.41 0.56 0.026 3. BD ( 1)Mo 1 - C 6 /171. BD*( 1) C 6 - O 7 0.77 1.12 0.027 3. BD ( 1)Mo 1 - C 6 /174. BD*( 1) C 8 - O 9 0.77 1.13 0.027 3. BD ( 1)Mo 1 - C 6 /176. BD*( 3) C 8 - O 9 1.41 0.56 0.026 3. BD ( 1)Mo 1 - C 6 /178. BD*( 1) P 10 - C 28 1.39 0.75 0.029 4. BD ( 1)Mo 1 - C 8 / 68. RY*( 1)Mo 1 2.72 10.80 0.156 4. BD ( 1)Mo 1 - C 8 / 77. RY*( 1) C 2 0.63 1.15 0.024 4. BD ( 1)Mo 1 - C 8 / 85. RY*( 1) C 4 1.46 1.13 0.037 4. BD ( 1)Mo 1 - C 8 / 93. RY*( 1) C 6 0.61 1.15 0.024 4. BD ( 1)Mo 1 - C 8 /104. RY*( 4) C 8 1.25 2.06 0.046 4. BD ( 1)Mo 1 - C 8 /107. RY*( 3) O 9 1.59 2.62 0.059 4. BD ( 1)Mo 1 - C 8 /159. BD*( 1)Mo 1 - C 2 5.64 0.94 0.066 4. BD ( 1)Mo 1 - C 8 /160. BD*( 1)Mo 1 - C 4 8.04 0.92 0.078 4. BD ( 1)Mo 1 - C 8 /161. BD*( 1)Mo 1 - C 6 5.76 0.94 0.067 4. BD ( 1)Mo 1 - C 8 /162. BD*( 1)Mo 1 - C 8 0.89 0.92 0.026 4. BD ( 1)Mo 1 - C 8 /163. BD*( 1)Mo 1 - P 10 4.59 0.92 0.058 4. BD ( 1)Mo 1 - C 8 /164. BD*( 1)Mo 1 - P 11 4.51 0.91 0.058 4. BD ( 1)Mo 1 - C 8 /165. BD*( 1) C 2 - O 3 0.85 1.13 0.028 4. BD ( 1)Mo 1 - C 8 /167. BD*( 3) C 2 - O 3 1.26 0.57 0.025 4. BD ( 1)Mo 1 - C 8 /171. BD*( 1) C 6 - O 7 0.81 1.13 0.027 4. BD ( 1)Mo 1 - C 8 /173. BD*( 3) C 6 - O 7 1.18 0.57 0.024 4. BD ( 1)Mo 1 - C 8 /174. BD*( 1) C 8 - O 9 0.86 1.13 0.028 4. BD ( 1)Mo 1 - C 8 /179. BD*( 1) P 10 - C 32 0.60 0.76 0.019 4. BD ( 1)Mo 1 - C 8 /180. BD*( 1) P 11 - C 12 0.78 0.76 0.022 5. BD ( 1)Mo 1 - P 10 / 68. RY*( 1)Mo 1 2.44 10.60 0.148 5. BD ( 1)Mo 1 - P 10 / 70. RY*( 3)Mo 1 0.70 0.94 0.024 5. BD ( 1)Mo 1 - P 10 / 77. RY*( 1) C 2 1.37 0.95 0.033 5. BD ( 1)Mo 1 - P 10 / 85. RY*( 1) C 4 0.53 0.93 0.020 5. BD ( 1)Mo 1 - P 10 / 88. RY*( 4) C 4 0.75 1.86 0.034 5. BD ( 1)Mo 1 - P 10 / 93. RY*( 1) C 6 0.65 0.95 0.023 5. BD ( 1)Mo 1 - P 10 /101. RY*( 1) C 8 0.53 0.93 0.020 5. BD ( 1)Mo 1 - P 10 /104. RY*( 4) C 8 0.76 1.86 0.034 5. BD ( 1)Mo 1 - P 10 /109. RY*( 1) P 10 0.54 2.37 0.033 5. BD ( 1)Mo 1 - P 10 /112. RY*( 4) P 10 1.74 14.81 0.148 5. BD ( 1)Mo 1 - P 10 /159. BD*( 1)Mo 1 - C 2 7.70 0.74 0.068 5. BD ( 1)Mo 1 - P 10 /160. BD*( 1)Mo 1 - C 4 4.05 0.72 0.048 5. BD ( 1)Mo 1 - P 10 /161. BD*( 1)Mo 1 - C 6 4.54 0.74 0.052 5. BD ( 1)Mo 1 - P 10 /162. BD*( 1)Mo 1 - C 8 4.05 0.72 0.048 5. BD ( 1)Mo 1 - P 10 /163. BD*( 1)Mo 1 - P 10 4.08 0.72 0.049 5. BD ( 1)Mo 1 - P 10 /164. BD*( 1)Mo 1 - P 11 1.95 0.71 0.033 5. BD ( 1)Mo 1 - P 10 /168. BD*( 1) C 4 - O 5 0.66 0.93 0.023 5. BD ( 1)Mo 1 - P 10 /169. BD*( 2) C 4 - O 5 2.23 0.36 0.026 5. BD ( 1)Mo 1 - P 10 /170. BD*( 3) C 4 - O 5 0.64 0.36 0.014 5. BD ( 1)Mo 1 - P 10 /171. BD*( 1) C 6 - O 7 0.76 0.93 0.024 5. BD ( 1)Mo 1 - P 10 /172. BD*( 2) C 6 - O 7 1.55 0.38 0.022 5. BD ( 1)Mo 1 - P 10 /174. BD*( 1) C 8 - O 9 0.66 0.93 0.023 5. BD ( 1)Mo 1 - P 10 /175. BD*( 2) C 8 - O 9 2.23 0.36 0.026 5. BD ( 1)Mo 1 - P 10 /176. BD*( 3) C 8 - O 9 0.64 0.36 0.014 5. BD ( 1)Mo 1 - P 10 /177. BD*( 1) P 10 - C 24 1.75 0.56 0.029 5. BD ( 1)Mo 1 - P 10 /178. BD*( 1) P 10 - C 28 2.63 0.56 0.035 5. BD ( 1)Mo 1 - P 10 /179. BD*( 1) P 10 - C 32 1.75 0.56 0.029 5. BD ( 1)Mo 1 - P 10 /182. BD*( 1) P 11 - C 20 1.14 0.56 0.023 5. BD ( 1)Mo 1 - P 10 /192. BD*( 1) C 24 - H 25 2.20 0.82 0.039 5. BD ( 1)Mo 1 - P 10 /197. BD*( 1) C 28 - H 31 2.14 0.81 0.038 5. BD ( 1)Mo 1 - P 10 /199. BD*( 1) C 32 - H 34 2.20 0.82 0.039 6. BD ( 1)Mo 1 - P 11 / 68. RY*( 1)Mo 1 2.39 10.60 0.146 6. BD ( 1)Mo 1 - P 11 / 69. RY*( 2)Mo 1 0.51 1.17 0.022 6. BD ( 1)Mo 1 - P 11 / 70. RY*( 3)Mo 1 0.64 0.94 0.023 6. BD ( 1)Mo 1 - P 11 / 77. RY*( 1) C 2 0.58 0.95 0.021 6. BD ( 1)Mo 1 - P 11 / 88. RY*( 4) C 4 0.67 1.86 0.032 6. BD ( 1)Mo 1 - P 11 / 93. RY*( 1) C 6 1.52 0.95 0.035 6. BD ( 1)Mo 1 - P 11 /104. RY*( 4) C 8 0.67 1.86 0.032 6. BD ( 1)Mo 1 - P 11 /116. RY*( 4) P 11 1.62 14.95 0.143 6. BD ( 1)Mo 1 - P 11 /159. BD*( 1)Mo 1 - C 2 4.41 0.74 0.051 6. BD ( 1)Mo 1 - P 11 /160. BD*( 1)Mo 1 - C 4 4.10 0.72 0.049 6. BD ( 1)Mo 1 - P 11 /161. BD*( 1)Mo 1 - C 6 7.06 0.74 0.065 6. BD ( 1)Mo 1 - P 11 /162. BD*( 1)Mo 1 - C 8 4.10 0.72 0.049 6. BD ( 1)Mo 1 - P 11 /163. BD*( 1)Mo 1 - P 10 1.73 0.72 0.032 6. BD ( 1)Mo 1 - P 11 /164. BD*( 1)Mo 1 - P 11 3.91 0.71 0.047 6. BD ( 1)Mo 1 - P 11 /165. BD*( 1) C 2 - O 3 0.79 0.93 0.025 6. BD ( 1)Mo 1 - P 11 /166. BD*( 2) C 2 - O 3 1.10 0.38 0.019 6. BD ( 1)Mo 1 - P 11 /168. BD*( 1) C 4 - O 5 0.63 0.93 0.022 6. BD ( 1)Mo 1 - P 11 /169. BD*( 2) C 4 - O 5 0.89 0.36 0.016 6. BD ( 1)Mo 1 - P 11 /170. BD*( 3) C 4 - O 5 2.14 0.36 0.025 6. BD ( 1)Mo 1 - P 11 /174. BD*( 1) C 8 - O 9 0.63 0.93 0.022 6. BD ( 1)Mo 1 - P 11 /175. BD*( 2) C 8 - O 9 0.89 0.36 0.016 6. BD ( 1)Mo 1 - P 11 /176. BD*( 3) C 8 - O 9 2.14 0.36 0.025 6. BD ( 1)Mo 1 - P 11 /180. BD*( 1) P 11 - C 12 2.16 0.56 0.032 6. BD ( 1)Mo 1 - P 11 /181. BD*( 1) P 11 - C 16 2.16 0.56 0.032 6. BD ( 1)Mo 1 - P 11 /182. BD*( 1) P 11 - C 20 1.63 0.56 0.028 6. BD ( 1)Mo 1 - P 11 /184. BD*( 1) C 12 - H 14 2.19 0.81 0.039 6. BD ( 1)Mo 1 - P 11 /186. BD*( 1) C 16 - H 17 2.19 0.81 0.039 6. BD ( 1)Mo 1 - P 11 /190. BD*( 1) C 20 - H 22 2.11 0.82 0.038 7. BD ( 1) C 2 - O 3 / 77. RY*( 1) C 2 2.03 1.73 0.053 7. BD ( 1) C 2 - O 3 /159. BD*( 1)Mo 1 - C 2 1.08 1.52 0.037 8. BD ( 2) C 2 - O 3 / 62. LP ( 2)Mo 1 1.72 0.33 0.038 9. BD ( 3) C 2 - O 3 / 61. LP ( 1)Mo 1 1.00 0.26 0.028 9. BD ( 3) C 2 - O 3 / 63. LP ( 3)Mo 1 1.37 0.31 0.032 10. BD ( 1) C 4 - O 5 / 68. RY*( 1)Mo 1 0.89 11.42 0.090 10. BD ( 1) C 4 - O 5 / 85. RY*( 1) C 4 2.34 1.75 0.057 10. BD ( 1) C 4 - O 5 /104. RY*( 4) C 8 0.69 2.68 0.038 10. BD ( 1) C 4 - O 5 /160. BD*( 1)Mo 1 - C 4 0.73 1.54 0.031 11. BD ( 2) C 4 - O 5 / 61. LP ( 1)Mo 1 1.52 0.28 0.036 12. BD ( 3) C 4 - O 5 / 63. LP ( 3)Mo 1 1.40 0.33 0.033 13. BD ( 1) C 6 - O 7 / 62. LP ( 2)Mo 1 0.55 1.05 0.038 13. BD ( 1) C 6 - O 7 / 93. RY*( 1) C 6 2.05 1.73 0.053 13. BD ( 1) C 6 - O 7 /161. BD*( 1)Mo 1 - C 6 0.99 1.52 0.036 14. BD ( 2) C 6 - O 7 / 62. LP ( 2)Mo 1 1.56 0.33 0.036 15. BD ( 3) C 6 - O 7 / 61. LP ( 1)Mo 1 0.84 0.26 0.025 15. BD ( 3) C 6 - O 7 / 63. LP ( 3)Mo 1 1.59 0.31 0.034 16. BD ( 1) C 8 - O 9 / 68. RY*( 1)Mo 1 0.89 11.42 0.090 16. BD ( 1) C 8 - O 9 / 88. RY*( 4) C 4 0.69 2.68 0.038 16. BD ( 1) C 8 - O 9 /101. RY*( 1) C 8 2.34 1.75 0.057 16. BD ( 1) C 8 - O 9 /162. BD*( 1)Mo 1 - C 8 0.73 1.54 0.031 17. BD ( 2) C 8 - O 9 / 61. LP ( 1)Mo 1 1.52 0.28 0.036 18. BD ( 3) C 8 - O 9 / 63. LP ( 3)Mo 1 1.40 0.33 0.033 19. BD ( 1) P 10 - C 24 /178. BD*( 1) P 10 - C 28 0.62 0.72 0.019 19. BD ( 1) P 10 - C 24 /179. BD*( 1) P 10 - C 32 0.55 0.72 0.018 19. BD ( 1) P 10 - C 24 /195. BD*( 1) C 28 - H 29 1.43 0.97 0.033 19. BD ( 1) P 10 - C 24 /198. BD*( 1) C 32 - H 33 1.42 0.98 0.033 20. BD ( 1) P 10 - C 28 / 68. RY*( 1)Mo 1 0.58 10.77 0.071 20. BD ( 1) P 10 - C 28 /177. BD*( 1) P 10 - C 24 0.61 0.73 0.019 20. BD ( 1) P 10 - C 28 /179. BD*( 1) P 10 - C 32 0.61 0.73 0.019 20. BD ( 1) P 10 - C 28 /194. BD*( 1) C 24 - H 27 1.36 0.99 0.033 20. BD ( 1) P 10 - C 28 /200. BD*( 1) C 32 - H 35 1.36 0.99 0.033 21. BD ( 1) P 10 - C 32 /177. BD*( 1) P 10 - C 24 0.55 0.72 0.018 21. BD ( 1) P 10 - C 32 /178. BD*( 1) P 10 - C 28 0.62 0.72 0.019 21. BD ( 1) P 10 - C 32 /193. BD*( 1) C 24 - H 26 1.42 0.98 0.033 21. BD ( 1) P 10 - C 32 /196. BD*( 1) C 28 - H 30 1.43 0.97 0.033 22. BD ( 1) P 11 - C 12 /181. BD*( 1) P 11 - C 16 0.63 0.72 0.019 22. BD ( 1) P 11 - C 12 /182. BD*( 1) P 11 - C 20 0.59 0.73 0.019 22. BD ( 1) P 11 - C 12 /187. BD*( 1) C 16 - H 18 1.38 0.99 0.033 22. BD ( 1) P 11 - C 12 /189. BD*( 1) C 20 - H 21 1.37 0.99 0.033 23. BD ( 1) P 11 - C 16 /180. BD*( 1) P 11 - C 12 0.63 0.72 0.019 23. BD ( 1) P 11 - C 16 /182. BD*( 1) P 11 - C 20 0.59 0.73 0.019 23. BD ( 1) P 11 - C 16 /183. BD*( 1) C 12 - H 13 1.38 0.99 0.033 23. BD ( 1) P 11 - C 16 /191. BD*( 1) C 20 - H 23 1.37 0.99 0.033 24. BD ( 1) P 11 - C 20 /180. BD*( 1) P 11 - C 12 0.57 0.72 0.018 24. BD ( 1) P 11 - C 20 /181. BD*( 1) P 11 - C 16 0.57 0.72 0.018 24. BD ( 1) P 11 - C 20 /185. BD*( 1) C 12 - H 15 1.43 0.98 0.033 24. BD ( 1) P 11 - C 20 /188. BD*( 1) C 16 - H 19 1.43 0.98 0.033 25. BD ( 1) C 12 - H 13 /181. BD*( 1) P 11 - C 16 1.75 0.73 0.032 26. BD ( 1) C 12 - H 14 /164. BD*( 1)Mo 1 - P 11 0.91 0.88 0.026 27. BD ( 1) C 12 - H 15 /182. BD*( 1) P 11 - C 20 1.67 0.74 0.031 28. BD ( 1) C 16 - H 17 /164. BD*( 1)Mo 1 - P 11 0.91 0.88 0.026 29. BD ( 1) C 16 - H 18 /180. BD*( 1) P 11 - C 12 1.75 0.73 0.032 30. BD ( 1) C 16 - H 19 /182. BD*( 1) P 11 - C 20 1.67 0.74 0.031 31. BD ( 1) C 20 - H 21 /180. BD*( 1) P 11 - C 12 1.72 0.72 0.032 32. BD ( 1) C 20 - H 22 /164. BD*( 1)Mo 1 - P 11 1.07 0.88 0.028 33. BD ( 1) C 20 - H 23 /181. BD*( 1) P 11 - C 16 1.72 0.72 0.032 34. BD ( 1) C 24 - H 25 /163. BD*( 1)Mo 1 - P 10 0.97 0.89 0.027 35. BD ( 1) C 24 - H 26 /179. BD*( 1) P 10 - C 32 1.75 0.73 0.032 36. BD ( 1) C 24 - H 27 /178. BD*( 1) P 10 - C 28 1.81 0.72 0.033 37. BD ( 1) C 28 - H 29 /177. BD*( 1) P 10 - C 24 1.60 0.74 0.031 38. BD ( 1) C 28 - H 30 /179. BD*( 1) P 10 - C 32 1.60 0.74 0.031 39. BD ( 1) C 28 - H 31 /163. BD*( 1)Mo 1 - P 10 0.90 0.90 0.026 40. BD ( 1) C 32 - H 33 /177. BD*( 1) P 10 - C 24 1.75 0.73 0.032 41. BD ( 1) C 32 - H 34 /163. BD*( 1)Mo 1 - P 10 0.97 0.89 0.027 42. BD ( 1) C 32 - H 35 /178. BD*( 1) P 10 - C 28 1.81 0.72 0.032 43. CR ( 1)Mo 1 / 68. RY*( 1)Mo 1 2.90 12.54 0.171 43. CR ( 1)Mo 1 / 77. RY*( 1) C 2 2.81 2.89 0.080 43. CR ( 1)Mo 1 / 80. RY*( 4) C 2 0.75 3.84 0.048 43. CR ( 1)Mo 1 / 85. RY*( 1) C 4 2.42 2.87 0.074 43. CR ( 1)Mo 1 / 88. RY*( 4) C 4 0.85 3.80 0.051 43. CR ( 1)Mo 1 / 93. RY*( 1) C 6 2.89 2.90 0.082 43. CR ( 1)Mo 1 / 96. RY*( 4) C 6 0.73 3.83 0.047 43. CR ( 1)Mo 1 /101. RY*( 1) C 8 2.42 2.87 0.074 43. CR ( 1)Mo 1 /104. RY*( 4) C 8 0.85 3.80 0.051 43. CR ( 1)Mo 1 /109. RY*( 1) P 10 0.50 4.31 0.042 43. CR ( 1)Mo 1 /159. BD*( 1)Mo 1 - C 2 1.20 2.68 0.052 43. CR ( 1)Mo 1 /160. BD*( 1)Mo 1 - C 4 1.09 2.66 0.049 43. CR ( 1)Mo 1 /161. BD*( 1)Mo 1 - C 6 1.34 2.68 0.055 43. CR ( 1)Mo 1 /162. BD*( 1)Mo 1 - C 8 1.09 2.66 0.049 43. CR ( 1)Mo 1 /165. BD*( 1) C 2 - O 3 7.27 2.87 0.129 43. CR ( 1)Mo 1 /168. BD*( 1) C 4 - O 5 6.67 2.87 0.124 43. CR ( 1)Mo 1 /171. BD*( 1) C 6 - O 7 7.29 2.87 0.129 43. CR ( 1)Mo 1 /174. BD*( 1) C 8 - O 9 6.67 2.87 0.124 43. CR ( 1)Mo 1 /178. BD*( 1) P 10 - C 28 0.79 2.50 0.040 43. CR ( 1)Mo 1 /180. BD*( 1) P 11 - C 12 0.57 2.50 0.034 43. CR ( 1)Mo 1 /181. BD*( 1) P 11 - C 16 0.57 2.50 0.034 44. CR ( 2)Mo 1 /159. BD*( 1)Mo 1 - C 2 1.08 1.80 0.040 44. CR ( 2)Mo 1 /161. BD*( 1)Mo 1 - C 6 1.43 1.80 0.047 44. CR ( 2)Mo 1 /165. BD*( 1) C 2 - O 3 1.57 1.99 0.050 44. CR ( 2)Mo 1 /169. BD*( 2) C 4 - O 5 1.03 1.42 0.036 44. CR ( 2)Mo 1 /171. BD*( 1) C 6 - O 7 1.76 1.99 0.053 44. CR ( 2)Mo 1 /175. BD*( 2) C 8 - O 9 1.03 1.42 0.036 44. CR ( 2)Mo 1 /178. BD*( 1) P 10 - C 28 0.66 1.62 0.029 45. CR ( 3)Mo 1 / 68. RY*( 1)Mo 1 0.51 11.66 0.069 45. CR ( 3)Mo 1 /159. BD*( 1)Mo 1 - C 2 1.57 1.80 0.049 45. CR ( 3)Mo 1 /161. BD*( 1)Mo 1 - C 6 1.38 1.81 0.046 45. CR ( 3)Mo 1 /165. BD*( 1) C 2 - O 3 1.05 1.99 0.041 45. CR ( 3)Mo 1 /166. BD*( 2) C 2 - O 3 1.16 1.45 0.039 45. CR ( 3)Mo 1 /170. BD*( 3) C 4 - O 5 0.98 1.42 0.035 45. CR ( 3)Mo 1 /171. BD*( 1) C 6 - O 7 0.85 1.99 0.037 45. CR ( 3)Mo 1 /172. BD*( 2) C 6 - O 7 1.24 1.45 0.040 45. CR ( 3)Mo 1 /176. BD*( 3) C 8 - O 9 0.98 1.42 0.035 46. CR ( 4)Mo 1 / 85. RY*( 1) C 4 0.62 1.99 0.032 46. CR ( 4)Mo 1 /101. RY*( 1) C 8 0.62 1.99 0.032 46. CR ( 4)Mo 1 /160. BD*( 1)Mo 1 - C 4 0.71 1.78 0.033 46. CR ( 4)Mo 1 /162. BD*( 1)Mo 1 - C 8 0.71 1.78 0.033 46. CR ( 4)Mo 1 /167. BD*( 3) C 2 - O 3 1.39 1.43 0.042 46. CR ( 4)Mo 1 /168. BD*( 1) C 4 - O 5 2.57 1.99 0.064 46. CR ( 4)Mo 1 /173. BD*( 3) C 6 - O 7 1.41 1.43 0.042 46. CR ( 4)Mo 1 /174. BD*( 1) C 8 - O 9 2.57 1.99 0.064 47. CR ( 1) C 2 / 62. LP ( 2)Mo 1 0.58 10.05 0.121 47. CR ( 1) C 2 / 76. RY*( 9)Mo 1 0.54 10.78 0.068 47. CR ( 1) C 2 / 84. RY*( 4) O 3 0.66 10.90 0.076 47. CR ( 1) C 2 /159. BD*( 1)Mo 1 - C 2 1.16 10.52 0.101 47. CR ( 1) C 2 /165. BD*( 1) C 2 - O 3 1.13 10.71 0.098 48. CR ( 1) O 3 / 77. RY*( 1) C 2 6.08 19.53 0.309 48. CR ( 1) O 3 /159. BD*( 1)Mo 1 - C 2 1.06 19.32 0.131 49. CR ( 1) C 4 / 63. LP ( 3)Mo 1 0.68 10.06 0.127 49. CR ( 1) C 4 / 74. RY*( 7)Mo 1 0.64 10.78 0.074 49. CR ( 1) C 4 / 92. RY*( 4) O 5 0.65 10.95 0.076 49. CR ( 1) C 4 /160. BD*( 1)Mo 1 - C 4 0.87 10.52 0.088 49. CR ( 1) C 4 /168. BD*( 1) C 4 - O 5 1.22 10.73 0.102 50. CR ( 1) O 5 / 85. RY*( 1) C 4 6.14 19.53 0.311 50. CR ( 1) O 5 /160. BD*( 1)Mo 1 - C 4 0.77 19.32 0.112 51. CR ( 1) C 6 / 62. LP ( 2)Mo 1 0.73 10.05 0.136 51. CR ( 1) C 6 / 76. RY*( 9)Mo 1 0.59 10.78 0.071 51. CR ( 1) C 6 /100. RY*( 4) O 7 0.64 10.90 0.074 51. CR ( 1) C 6 /161. BD*( 1)Mo 1 - C 6 1.02 10.53 0.096 51. CR ( 1) C 6 /171. BD*( 1) C 6 - O 7 1.17 10.71 0.100 52. CR ( 1) O 7 / 93. RY*( 1) C 6 6.10 19.54 0.310 52. CR ( 1) O 7 /161. BD*( 1)Mo 1 - C 6 1.05 19.33 0.131 53. CR ( 1) C 8 / 63. LP ( 3)Mo 1 0.68 10.06 0.127 53. CR ( 1) C 8 / 74. RY*( 7)Mo 1 0.64 10.78 0.074 53. CR ( 1) C 8 /108. RY*( 4) O 9 0.65 10.95 0.076 53. CR ( 1) C 8 /162. BD*( 1)Mo 1 - C 8 0.87 10.52 0.088 53. CR ( 1) C 8 /174. BD*( 1) C 8 - O 9 1.22 10.73 0.102 54. CR ( 1) O 9 /101. RY*( 1) C 8 6.14 19.53 0.311 54. CR ( 1) O 9 /162. BD*( 1)Mo 1 - C 8 0.77 19.32 0.112 55. CR ( 1) C 12 /121. RY*( 1) H 13 0.80 10.96 0.084 55. CR ( 1) C 12 /122. RY*( 1) H 14 0.76 10.92 0.081 55. CR ( 1) C 12 /123. RY*( 1) H 15 0.78 11.01 0.083 56. CR ( 1) C 16 /128. RY*( 1) H 17 0.76 10.92 0.081 56. CR ( 1) C 16 /129. RY*( 1) H 18 0.80 10.96 0.084 56. CR ( 1) C 16 /130. RY*( 1) H 19 0.78 11.01 0.083 57. CR ( 1) C 20 /115. RY*( 3) P 11 0.56 10.96 0.070 57. CR ( 1) C 20 /135. RY*( 1) H 21 0.80 10.94 0.083 57. CR ( 1) C 20 /136. RY*( 1) H 22 0.74 10.94 0.080 57. CR ( 1) C 20 /137. RY*( 1) H 23 0.80 10.94 0.083 58. CR ( 1) C 24 /142. RY*( 1) H 25 0.75 10.92 0.081 58. CR ( 1) C 24 /143. RY*( 1) H 26 0.78 10.96 0.083 58. CR ( 1) C 24 /144. RY*( 1) H 27 0.82 10.96 0.085 59. CR ( 1) C 28 /111. RY*( 3) P 10 0.59 11.02 0.072 59. CR ( 1) C 28 /149. RY*( 1) H 29 0.77 10.99 0.082 59. CR ( 1) C 28 /150. RY*( 1) H 30 0.77 10.99 0.082 59. CR ( 1) C 28 /151. RY*( 1) H 31 0.77 10.93 0.082 60. CR ( 1) C 32 /156. RY*( 1) H 33 0.78 10.96 0.083 60. CR ( 1) C 32 /157. RY*( 1) H 34 0.75 10.92 0.081 60. CR ( 1) C 32 /158. RY*( 1) H 35 0.82 10.96 0.085 61. LP ( 1)Mo 1 / 73. RY*( 6)Mo 1 0.89 0.73 0.027 61. LP ( 1)Mo 1 / 79. RY*( 3) C 2 1.51 0.57 0.031 61. LP ( 1)Mo 1 / 87. RY*( 3) C 4 2.06 0.61 0.037 61. LP ( 1)Mo 1 / 94. RY*( 2) C 6 1.25 0.58 0.028 61. LP ( 1)Mo 1 /103. RY*( 3) C 8 2.06 0.61 0.037 61. LP ( 1)Mo 1 /167. BD*( 3) C 2 - O 3 21.00 0.16 0.057 61. LP ( 1)Mo 1 /169. BD*( 2) C 4 - O 5 37.52 0.15 0.074 61. LP ( 1)Mo 1 /170. BD*( 3) C 4 - O 5 1.63 0.15 0.015 61. LP ( 1)Mo 1 /173. BD*( 3) C 6 - O 7 17.91 0.16 0.053 61. LP ( 1)Mo 1 /175. BD*( 2) C 8 - O 9 37.53 0.15 0.074 61. LP ( 1)Mo 1 /176. BD*( 3) C 8 - O 9 1.62 0.15 0.015 61. LP ( 1)Mo 1 /177. BD*( 1) P 10 - C 24 0.55 0.35 0.014 61. LP ( 1)Mo 1 /179. BD*( 1) P 10 - C 32 0.54 0.35 0.014 61. LP ( 1)Mo 1 /180. BD*( 1) P 11 - C 12 0.59 0.35 0.015 61. LP ( 1)Mo 1 /181. BD*( 1) P 11 - C 16 0.59 0.35 0.015 62. LP ( 2)Mo 1 / 69. RY*( 2)Mo 1 1.47 0.90 0.039 62. LP ( 2)Mo 1 / 70. RY*( 3)Mo 1 1.95 0.67 0.039 62. LP ( 2)Mo 1 / 78. RY*( 2) C 2 1.34 0.58 0.030 62. LP ( 2)Mo 1 / 86. RY*( 2) C 4 0.52 0.55 0.018 62. LP ( 2)Mo 1 / 95. RY*( 3) C 6 0.74 0.56 0.022 62. LP ( 2)Mo 1 / 96. RY*( 4) C 6 0.54 1.62 0.032 62. LP ( 2)Mo 1 /102. RY*( 2) C 8 0.52 0.55 0.018 62. LP ( 2)Mo 1 /109. RY*( 1) P 10 1.58 2.10 0.062 62. LP ( 2)Mo 1 /111. RY*( 3) P 10 3.36 1.03 0.063 62. LP ( 2)Mo 1 /112. RY*( 4) P 10 1.79 14.54 0.174 62. LP ( 2)Mo 1 /113. RY*( 1) P 11 2.22 2.00 0.072 62. LP ( 2)Mo 1 /115. RY*( 3) P 11 3.42 0.97 0.062 62. LP ( 2)Mo 1 /116. RY*( 4) P 11 2.73 14.68 0.216 62. LP ( 2)Mo 1 /159. BD*( 1)Mo 1 - C 2 18.15 0.47 0.096 62. LP ( 2)Mo 1 /161. BD*( 1)Mo 1 - C 6 25.89 0.47 0.114 62. LP ( 2)Mo 1 /163. BD*( 1)Mo 1 - P 10 9.84 0.45 0.069 62. LP ( 2)Mo 1 /164. BD*( 1)Mo 1 - P 11 16.81 0.44 0.089 62. LP ( 2)Mo 1 /165. BD*( 1) C 2 - O 3 0.89 0.66 0.026 62. LP ( 2)Mo 1 /166. BD*( 2) C 2 - O 3 77.16 0.12 0.095 62. LP ( 2)Mo 1 /170. BD*( 3) C 4 - O 5 5.11 0.09 0.022 62. LP ( 2)Mo 1 /171. BD*( 1) C 6 - O 7 1.10 0.66 0.029 62. LP ( 2)Mo 1 /172. BD*( 2) C 6 - O 7 69.30 0.12 0.089 62. LP ( 2)Mo 1 /176. BD*( 3) C 8 - O 9 5.12 0.09 0.022 62. LP ( 2)Mo 1 /177. BD*( 1) P 10 - C 24 0.77 0.29 0.016 62. LP ( 2)Mo 1 /179. BD*( 1) P 10 - C 32 0.77 0.29 0.016 62. LP ( 2)Mo 1 /182. BD*( 1) P 11 - C 20 2.08 0.29 0.026 63. LP ( 3)Mo 1 / 75. RY*( 8)Mo 1 1.67 0.66 0.036 63. LP ( 3)Mo 1 / 86. RY*( 2) C 4 1.10 0.56 0.027 63. LP ( 3)Mo 1 / 88. RY*( 4) C 4 0.93 1.60 0.042 63. LP ( 3)Mo 1 /102. RY*( 2) C 8 1.10 0.56 0.027 63. LP ( 3)Mo 1 /104. RY*( 4) C 8 0.93 1.60 0.042 63. LP ( 3)Mo 1 /110. RY*( 2) P 10 0.80 0.75 0.027 63. LP ( 3)Mo 1 /114. RY*( 2) P 11 1.17 0.77 0.033 63. LP ( 3)Mo 1 /160. BD*( 1)Mo 1 - C 4 26.54 0.46 0.115 63. LP ( 3)Mo 1 /162. BD*( 1)Mo 1 - C 8 26.53 0.46 0.115 63. LP ( 3)Mo 1 /167. BD*( 3) C 2 - O 3 47.48 0.11 0.075 63. LP ( 3)Mo 1 /169. BD*( 2) C 4 - O 5 2.01 0.10 0.014 63. LP ( 3)Mo 1 /170. BD*( 3) C 4 - O 5 45.48 0.10 0.069 63. LP ( 3)Mo 1 /173. BD*( 3) C 6 - O 7 54.76 0.11 0.080 63. LP ( 3)Mo 1 /175. BD*( 2) C 8 - O 9 2.00 0.10 0.014 63. LP ( 3)Mo 1 /176. BD*( 3) C 8 - O 9 45.48 0.10 0.069 64. LP ( 1) O 3 / 77. RY*( 1) C 2 14.43 1.28 0.122 64. LP ( 1) O 3 /159. BD*( 1)Mo 1 - C 2 6.54 1.07 0.076 65. LP ( 1) O 5 / 85. RY*( 1) C 4 14.31 1.28 0.121 65. LP ( 1) O 5 /160. BD*( 1)Mo 1 - C 4 5.08 1.07 0.068 66. LP ( 1) O 7 / 68. RY*( 1)Mo 1 0.52 10.93 0.068 66. LP ( 1) O 7 / 93. RY*( 1) C 6 14.57 1.29 0.123 66. LP ( 1) O 7 /161. BD*( 1)Mo 1 - C 6 6.63 1.08 0.077 67. LP ( 1) O 9 /101. RY*( 1) C 8 14.31 1.28 0.121 67. LP ( 1) O 9 /162. BD*( 1)Mo 1 - C 8 5.08 1.07 0.068 159. BD*( 1)Mo 1 - C 2 / 68. RY*( 1)Mo 1 5.98 9.86 0.927 159. BD*( 1)Mo 1 - C 2 / 69. RY*( 2)Mo 1 4.05 0.43 0.160 159. BD*( 1)Mo 1 - C 2 / 70. RY*( 3)Mo 1 6.91 0.20 0.144 159. BD*( 1)Mo 1 - C 2 / 77. RY*( 1) C 2 1.16 0.21 0.055 159. BD*( 1)Mo 1 - C 2 / 78. RY*( 2) C 2 0.56 0.11 0.030 159. BD*( 1)Mo 1 - C 2 / 85. RY*( 1) C 4 1.34 0.19 0.056 159. BD*( 1)Mo 1 - C 2 / 87. RY*( 3) C 4 1.98 0.08 0.048 159. BD*( 1)Mo 1 - C 2 / 88. RY*( 4) C 4 3.25 1.12 0.230 159. BD*( 1)Mo 1 - C 2 / 91. RY*( 3) O 5 0.76 1.68 0.138 159. BD*( 1)Mo 1 - C 2 / 92. RY*( 4) O 5 1.34 0.41 0.090 159. BD*( 1)Mo 1 - C 2 / 93. RY*( 1) C 6 1.59 0.21 0.065 159. BD*( 1)Mo 1 - C 2 / 95. RY*( 3) C 6 1.54 0.09 0.045 159. BD*( 1)Mo 1 - C 2 / 96. RY*( 4) C 6 2.84 1.15 0.217 159. BD*( 1)Mo 1 - C 2 / 99. RY*( 3) O 7 0.99 1.80 0.163 159. BD*( 1)Mo 1 - C 2 /100. RY*( 4) O 7 0.84 0.38 0.069 159. BD*( 1)Mo 1 - C 2 /101. RY*( 1) C 8 1.34 0.19 0.056 159. BD*( 1)Mo 1 - C 2 /103. RY*( 3) C 8 1.98 0.08 0.049 159. BD*( 1)Mo 1 - C 2 /104. RY*( 4) C 8 3.25 1.12 0.230 159. BD*( 1)Mo 1 - C 2 /107. RY*( 3) O 9 0.76 1.68 0.138 159. BD*( 1)Mo 1 - C 2 /108. RY*( 4) O 9 1.34 0.41 0.090 159. BD*( 1)Mo 1 - C 2 /119. RY*( 3) C 12 2.65 0.04 0.041 159. BD*( 1)Mo 1 - C 2 /126. RY*( 3) C 16 2.65 0.04 0.041 159. BD*( 1)Mo 1 - C 2 /140. RY*( 3) C 24 1.40 0.08 0.041 159. BD*( 1)Mo 1 - C 2 /147. RY*( 3) C 28 0.96 0.13 0.043 159. BD*( 1)Mo 1 - C 2 /154. RY*( 3) C 32 1.41 0.08 0.041 159. BD*( 1)Mo 1 - C 2 /190. BD*( 1) C 20 - H 22 0.61 0.08 0.026 160. BD*( 1)Mo 1 - C 4 / 68. RY*( 1)Mo 1 7.59 9.88 0.946 160. BD*( 1)Mo 1 - C 4 / 69. RY*( 2)Mo 1 4.48 0.45 0.156 160. BD*( 1)Mo 1 - C 4 / 70. RY*( 3)Mo 1 9.80 0.22 0.163 160. BD*( 1)Mo 1 - C 4 / 74. RY*( 7)Mo 1 0.88 0.26 0.053 160. BD*( 1)Mo 1 - C 4 / 77. RY*( 1) C 2 1.67 0.23 0.063 160. BD*( 1)Mo 1 - C 4 / 78. RY*( 2) C 2 0.62 0.13 0.031 160. BD*( 1)Mo 1 - C 4 / 79. RY*( 3) C 2 1.36 0.06 0.032 160. BD*( 1)Mo 1 - C 4 / 80. RY*( 4) C 2 3.39 1.18 0.219 160. BD*( 1)Mo 1 - C 4 / 83. RY*( 3) O 3 1.15 1.79 0.158 160. BD*( 1)Mo 1 - C 4 / 84. RY*( 4) O 3 1.00 0.40 0.069 160. BD*( 1)Mo 1 - C 4 / 85. RY*( 1) C 4 1.71 0.21 0.061 160. BD*( 1)Mo 1 - C 4 / 86. RY*( 2) C 4 0.93 0.10 0.033 160. BD*( 1)Mo 1 - C 4 / 92. RY*( 4) O 5 0.76 0.43 0.063 160. BD*( 1)Mo 1 - C 4 / 93. RY*( 1) C 6 1.95 0.24 0.070 160. BD*( 1)Mo 1 - C 4 / 94. RY*( 2) C 6 1.22 0.07 0.031 160. BD*( 1)Mo 1 - C 4 / 96. RY*( 4) C 6 3.29 1.17 0.214 160. BD*( 1)Mo 1 - C 4 / 99. RY*( 3) O 7 1.28 1.82 0.168 160. BD*( 1)Mo 1 - C 4 /100. RY*( 4) O 7 1.00 0.40 0.070 160. BD*( 1)Mo 1 - C 4 /101. RY*( 1) C 8 4.08 0.21 0.095 160. BD*( 1)Mo 1 - C 4 /104. RY*( 4) C 8 3.47 1.14 0.217 160. BD*( 1)Mo 1 - C 4 /107. RY*( 3) O 9 1.09 1.70 0.150 160. BD*( 1)Mo 1 - C 4 /108. RY*( 4) O 9 2.04 0.43 0.103 160. BD*( 1)Mo 1 - C 4 /126. RY*( 3) C 16 2.12 0.06 0.041 160. BD*( 1)Mo 1 - C 4 /140. RY*( 3) C 24 1.16 0.10 0.038 160. BD*( 1)Mo 1 - C 4 /147. RY*( 3) C 28 0.79 0.15 0.038 160. BD*( 1)Mo 1 - C 4 /159. BD*( 1)Mo 1 - C 2 58.07 0.02 0.091 160. BD*( 1)Mo 1 - C 4 /161. BD*( 1)Mo 1 - C 6 59.27 0.02 0.092 160. BD*( 1)Mo 1 - C 4 /174. BD*( 1) C 8 - O 9 1.24 0.21 0.055 160. BD*( 1)Mo 1 - C 4 /184. BD*( 1) C 12 - H 14 0.51 0.09 0.023 160. BD*( 1)Mo 1 - C 4 /199. BD*( 1) C 32 - H 34 0.50 0.10 0.024 161. BD*( 1)Mo 1 - C 6 / 68. RY*( 1)Mo 1 7.20 9.86 0.951 161. BD*( 1)Mo 1 - C 6 / 69. RY*( 2)Mo 1 4.70 0.43 0.161 161. BD*( 1)Mo 1 - C 6 / 70. RY*( 3)Mo 1 8.44 0.20 0.148 161. BD*( 1)Mo 1 - C 6 / 77. RY*( 1) C 2 1.65 0.21 0.062 161. BD*( 1)Mo 1 - C 6 / 78. RY*( 2) C 2 3.85 0.11 0.073 161. BD*( 1)Mo 1 - C 6 / 80. RY*( 4) C 2 3.42 1.16 0.225 161. BD*( 1)Mo 1 - C 6 / 83. RY*( 3) O 3 1.10 1.77 0.159 161. BD*( 1)Mo 1 - C 6 / 84. RY*( 4) O 3 1.05 0.37 0.071 161. BD*( 1)Mo 1 - C 6 / 85. RY*( 1) C 4 1.83 0.18 0.062 161. BD*( 1)Mo 1 - C 6 / 88. RY*( 4) C 4 4.06 1.12 0.240 161. BD*( 1)Mo 1 - C 6 / 91. RY*( 3) O 5 0.94 1.68 0.143 161. BD*( 1)Mo 1 - C 6 / 92. RY*( 4) O 5 1.63 0.41 0.093 161. BD*( 1)Mo 1 - C 6 / 93. RY*( 1) C 6 1.48 0.21 0.059 161. BD*( 1)Mo 1 - C 6 / 95. RY*( 3) C 6 0.99 0.09 0.034 161. BD*( 1)Mo 1 - C 6 / 99. RY*( 3) O 7 0.66 1.79 0.124 161. BD*( 1)Mo 1 - C 6 /101. RY*( 1) C 8 1.83 0.18 0.062 161. BD*( 1)Mo 1 - C 6 /104. RY*( 4) C 8 4.06 1.12 0.240 161. BD*( 1)Mo 1 - C 6 /107. RY*( 3) O 9 0.94 1.68 0.143 161. BD*( 1)Mo 1 - C 6 /108. RY*( 4) O 9 1.63 0.41 0.093 161. BD*( 1)Mo 1 - C 6 /119. RY*( 3) C 12 3.61 0.04 0.044 161. BD*( 1)Mo 1 - C 6 /126. RY*( 3) C 16 3.61 0.04 0.044 161. BD*( 1)Mo 1 - C 6 /147. RY*( 3) C 28 0.84 0.13 0.037 162. BD*( 1)Mo 1 - C 8 / 68. RY*( 1)Mo 1 7.59 9.88 0.946 162. BD*( 1)Mo 1 - C 8 / 69. RY*( 2)Mo 1 4.48 0.45 0.156 162. BD*( 1)Mo 1 - C 8 / 70. RY*( 3)Mo 1 9.80 0.22 0.163 162. BD*( 1)Mo 1 - C 8 / 74. RY*( 7)Mo 1 0.88 0.26 0.053 162. BD*( 1)Mo 1 - C 8 / 77. RY*( 1) C 2 1.67 0.23 0.063 162. BD*( 1)Mo 1 - C 8 / 78. RY*( 2) C 2 0.62 0.13 0.031 162. BD*( 1)Mo 1 - C 8 / 79. RY*( 3) C 2 1.36 0.06 0.032 162. BD*( 1)Mo 1 - C 8 / 80. RY*( 4) C 2 3.39 1.18 0.219 162. BD*( 1)Mo 1 - C 8 / 83. RY*( 3) O 3 1.15 1.79 0.158 162. BD*( 1)Mo 1 - C 8 / 84. RY*( 4) O 3 1.00 0.40 0.069 162. BD*( 1)Mo 1 - C 8 / 85. RY*( 1) C 4 4.08 0.21 0.095 162. BD*( 1)Mo 1 - C 8 / 88. RY*( 4) C 4 3.47 1.14 0.217 162. BD*( 1)Mo 1 - C 8 / 91. RY*( 3) O 5 1.09 1.70 0.150 162. BD*( 1)Mo 1 - C 8 / 92. RY*( 4) O 5 2.04 0.43 0.103 162. BD*( 1)Mo 1 - C 8 / 93. RY*( 1) C 6 1.95 0.24 0.070 162. BD*( 1)Mo 1 - C 8 / 94. RY*( 2) C 6 1.23 0.07 0.031 162. BD*( 1)Mo 1 - C 8 / 96. RY*( 4) C 6 3.29 1.17 0.214 162. BD*( 1)Mo 1 - C 8 / 99. RY*( 3) O 7 1.28 1.82 0.168 162. BD*( 1)Mo 1 - C 8 /100. RY*( 4) O 7 1.00 0.40 0.070 162. BD*( 1)Mo 1 - C 8 /101. RY*( 1) C 8 1.71 0.21 0.061 162. BD*( 1)Mo 1 - C 8 /102. RY*( 2) C 8 0.93 0.10 0.033 162. BD*( 1)Mo 1 - C 8 /108. RY*( 4) O 9 0.76 0.43 0.063 162. BD*( 1)Mo 1 - C 8 /119. RY*( 3) C 12 2.11 0.06 0.040 162. BD*( 1)Mo 1 - C 8 /147. RY*( 3) C 28 0.79 0.15 0.038 162. BD*( 1)Mo 1 - C 8 /154. RY*( 3) C 32 1.17 0.10 0.038 162. BD*( 1)Mo 1 - C 8 /159. BD*( 1)Mo 1 - C 2 58.08 0.02 0.091 162. BD*( 1)Mo 1 - C 8 /161. BD*( 1)Mo 1 - C 6 59.28 0.02 0.092 162. BD*( 1)Mo 1 - C 8 /168. BD*( 1) C 4 - O 5 1.24 0.21 0.055 162. BD*( 1)Mo 1 - C 8 /186. BD*( 1) C 16 - H 17 0.51 0.09 0.023 162. BD*( 1)Mo 1 - C 8 /192. BD*( 1) C 24 - H 25 0.50 0.10 0.024 163. BD*( 1)Mo 1 - P 10 / 68. RY*( 1)Mo 1 8.64 9.88 1.128 163. BD*( 1)Mo 1 - P 10 / 69. RY*( 2)Mo 1 3.52 0.45 0.154 163. BD*( 1)Mo 1 - P 10 / 70. RY*( 3)Mo 1 4.06 0.22 0.117 163. BD*( 1)Mo 1 - P 10 / 76. RY*( 9)Mo 1 1.17 0.28 0.070 163. BD*( 1)Mo 1 - P 10 / 77. RY*( 1) C 2 5.55 0.23 0.127 163. BD*( 1)Mo 1 - P 10 / 78. RY*( 2) C 2 0.88 0.13 0.041 163. BD*( 1)Mo 1 - P 10 / 80. RY*( 4) C 2 2.82 1.18 0.223 163. BD*( 1)Mo 1 - P 10 / 83. RY*( 3) O 3 1.39 1.79 0.195 163. BD*( 1)Mo 1 - P 10 / 84. RY*( 4) O 3 1.47 0.39 0.094 163. BD*( 1)Mo 1 - P 10 / 85. RY*( 1) C 4 3.63 0.21 0.098 163. BD*( 1)Mo 1 - P 10 / 86. RY*( 2) C 4 1.24 0.10 0.042 163. BD*( 1)Mo 1 - P 10 / 88. RY*( 4) C 4 4.16 1.14 0.265 163. BD*( 1)Mo 1 - P 10 / 91. RY*( 3) O 5 1.18 1.70 0.175 163. BD*( 1)Mo 1 - P 10 / 92. RY*( 4) O 5 1.79 0.43 0.108 163. BD*( 1)Mo 1 - P 10 / 93. RY*( 1) C 6 3.52 0.23 0.103 163. BD*( 1)Mo 1 - P 10 / 95. RY*( 3) C 6 0.95 0.11 0.040 163. BD*( 1)Mo 1 - P 10 / 96. RY*( 4) C 6 3.62 1.17 0.251 163. BD*( 1)Mo 1 - P 10 / 99. RY*( 3) O 7 1.38 1.82 0.195 163. BD*( 1)Mo 1 - P 10 /100. RY*( 4) O 7 1.14 0.40 0.083 163. BD*( 1)Mo 1 - P 10 /101. RY*( 1) C 8 3.64 0.21 0.098 163. BD*( 1)Mo 1 - P 10 /102. RY*( 2) C 8 1.24 0.10 0.042 163. BD*( 1)Mo 1 - P 10 /104. RY*( 4) C 8 4.16 1.14 0.265 163. BD*( 1)Mo 1 - P 10 /107. RY*( 3) O 9 1.18 1.70 0.175 163. BD*( 1)Mo 1 - P 10 /108. RY*( 4) O 9 1.79 0.43 0.108 163. BD*( 1)Mo 1 - P 10 /109. RY*( 1) P 10 5.60 1.65 0.372 163. BD*( 1)Mo 1 - P 10 /111. RY*( 3) P 10 1.93 0.57 0.129 163. BD*( 1)Mo 1 - P 10 /112. RY*( 4) P 10 5.33 14.09 1.072 163. BD*( 1)Mo 1 - P 10 /119. RY*( 3) C 12 1.60 0.06 0.039 163. BD*( 1)Mo 1 - P 10 /126. RY*( 3) C 16 1.60 0.06 0.039 163. BD*( 1)Mo 1 - P 10 /133. RY*( 3) C 20 0.53 0.23 0.044 163. BD*( 1)Mo 1 - P 10 /159. BD*( 1)Mo 1 - C 2 0.94 0.02 0.012 163. BD*( 1)Mo 1 - P 10 /161. BD*( 1)Mo 1 - C 6 153.88 0.02 0.149 163. BD*( 1)Mo 1 - P 10 /165. BD*( 1) C 2 - O 3 1.64 0.21 0.068 164. BD*( 1)Mo 1 - P 11 / 68. RY*( 1)Mo 1 9.34 9.89 1.106 164. BD*( 1)Mo 1 - P 11 / 69. RY*( 2)Mo 1 3.86 0.46 0.154 164. BD*( 1)Mo 1 - P 11 / 70. RY*( 3)Mo 1 4.31 0.23 0.116 164. BD*( 1)Mo 1 - P 11 / 76. RY*( 9)Mo 1 1.00 0.29 0.063 164. BD*( 1)Mo 1 - P 11 / 77. RY*( 1) C 2 3.90 0.24 0.103 164. BD*( 1)Mo 1 - P 11 / 80. RY*( 4) C 2 4.00 1.19 0.251 164. BD*( 1)Mo 1 - P 11 / 83. RY*( 3) O 3 1.61 1.80 0.198 164. BD*( 1)Mo 1 - P 11 / 84. RY*( 4) O 3 1.21 0.40 0.082 164. BD*( 1)Mo 1 - P 11 / 85. RY*( 1) C 4 3.56 0.22 0.094 164. BD*( 1)Mo 1 - P 11 / 86. RY*( 2) C 4 0.88 0.11 0.036 164. BD*( 1)Mo 1 - P 11 / 87. RY*( 3) C 4 1.93 0.11 0.053 164. BD*( 1)Mo 1 - P 11 / 88. RY*( 4) C 4 4.50 1.15 0.261 164. BD*( 1)Mo 1 - P 11 / 91. RY*( 3) O 5 1.30 1.71 0.173 164. BD*( 1)Mo 1 - P 11 / 92. RY*( 4) O 5 1.95 0.44 0.108 164. BD*( 1)Mo 1 - P 11 / 93. RY*( 1) C 6 5.79 0.24 0.128 164. BD*( 1)Mo 1 - P 11 / 96. RY*( 4) C 6 3.18 1.18 0.222 164. BD*( 1)Mo 1 - P 11 / 99. RY*( 3) O 7 1.61 1.83 0.200 164. BD*( 1)Mo 1 - P 11 /100. RY*( 4) O 7 1.67 0.41 0.096 164. BD*( 1)Mo 1 - P 11 /101. RY*( 1) C 8 3.56 0.22 0.094 164. BD*( 1)Mo 1 - P 11 /102. RY*( 2) C 8 0.86 0.11 0.035 164. BD*( 1)Mo 1 - P 11 /103. RY*( 3) C 8 1.95 0.11 0.054 164. BD*( 1)Mo 1 - P 11 /104. RY*( 4) C 8 4.50 1.15 0.261 164. BD*( 1)Mo 1 - P 11 /107. RY*( 3) O 9 1.30 1.71 0.173 164. BD*( 1)Mo 1 - P 11 /108. RY*( 4) O 9 1.95 0.44 0.108 164. BD*( 1)Mo 1 - P 11 /113. RY*( 1) P 11 6.11 1.56 0.356 164. BD*( 1)Mo 1 - P 11 /115. RY*( 3) P 11 2.24 0.53 0.126 164. BD*( 1)Mo 1 - P 11 /116. RY*( 4) P 11 5.71 14.24 1.049 164. BD*( 1)Mo 1 - P 11 /119. RY*( 3) C 12 0.81 0.07 0.028 164. BD*( 1)Mo 1 - P 11 /126. RY*( 3) C 16 0.81 0.07 0.028 164. BD*( 1)Mo 1 - P 11 /140. RY*( 3) C 24 1.45 0.11 0.047 164. BD*( 1)Mo 1 - P 11 /154. RY*( 3) C 32 1.45 0.11 0.047 164. BD*( 1)Mo 1 - P 11 /159. BD*( 1)Mo 1 - C 2 87.61 0.03 0.137 164. BD*( 1)Mo 1 - P 11 /161. BD*( 1)Mo 1 - C 6 1.82 0.03 0.019 164. BD*( 1)Mo 1 - P 11 /163. BD*( 1)Mo 1 - P 10 169.79 0.01 0.116 164. BD*( 1)Mo 1 - P 11 /171. BD*( 1) C 6 - O 7 1.68 0.22 0.066 166. BD*( 2) C 2 - O 3 / 78. RY*( 2) C 2 1.43 0.47 0.067 166. BD*( 2) C 2 - O 3 / 81. RY*( 1) O 3 1.76 0.86 0.103 166. BD*( 2) C 2 - O 3 /164. BD*( 1)Mo 1 - P 11 1.04 0.33 0.039 166. BD*( 2) C 2 - O 3 /165. BD*( 1) C 2 - O 3 1.75 0.55 0.079 167. BD*( 3) C 2 - O 3 / 79. RY*( 3) C 2 1.11 0.41 0.060 167. BD*( 3) C 2 - O 3 / 82. RY*( 2) O 3 1.41 0.85 0.098 169. BD*( 2) C 4 - O 5 / 87. RY*( 3) C 4 1.20 0.46 0.068 169. BD*( 2) C 4 - O 5 / 89. RY*( 1) O 5 1.33 0.84 0.097 169. BD*( 2) C 4 - O 5 /163. BD*( 1)Mo 1 - P 10 0.84 0.36 0.041 169. BD*( 2) C 4 - O 5 /167. BD*( 3) C 2 - O 3 1.74 0.01 0.010 170. BD*( 3) C 4 - O 5 / 86. RY*( 2) C 4 1.11 0.46 0.066 170. BD*( 3) C 4 - O 5 / 90. RY*( 2) O 5 1.31 0.84 0.098 170. BD*( 3) C 4 - O 5 /164. BD*( 1)Mo 1 - P 11 0.99 0.35 0.043 170. BD*( 3) C 4 - O 5 /167. BD*( 3) C 2 - O 3 0.72 0.01 0.006 170. BD*( 3) C 4 - O 5 /173. BD*( 3) C 6 - O 7 1.84 0.01 0.009 172. BD*( 2) C 6 - O 7 / 95. RY*( 3) C 6 1.44 0.45 0.066 172. BD*( 2) C 6 - O 7 / 97. RY*( 1) O 7 1.78 0.86 0.102 172. BD*( 2) C 6 - O 7 /163. BD*( 1)Mo 1 - P 10 0.87 0.34 0.037 172. BD*( 2) C 6 - O 7 /171. BD*( 1) C 6 - O 7 2.04 0.54 0.084 173. BD*( 3) C 6 - O 7 / 94. RY*( 2) C 6 1.13 0.41 0.061 173. BD*( 3) C 6 - O 7 / 98. RY*( 2) O 7 1.43 0.84 0.098 175. BD*( 2) C 8 - O 9 /103. RY*( 3) C 8 1.19 0.46 0.068 175. BD*( 2) C 8 - O 9 /105. RY*( 1) O 9 1.33 0.84 0.097 175. BD*( 2) C 8 - O 9 /163. BD*( 1)Mo 1 - P 10 0.84 0.36 0.041 175. BD*( 2) C 8 - O 9 /167. BD*( 3) C 2 - O 3 1.74 0.01 0.010 176. BD*( 3) C 8 - O 9 /102. RY*( 2) C 8 1.10 0.46 0.066 176. BD*( 3) C 8 - O 9 /106. RY*( 2) O 9 1.31 0.84 0.098 176. BD*( 3) C 8 - O 9 /164. BD*( 1)Mo 1 - P 11 0.99 0.35 0.043 176. BD*( 3) C 8 - O 9 /167. BD*( 3) C 2 - O 3 0.72 0.01 0.006 176. BD*( 3) C 8 - O 9 /173. BD*( 3) C 6 - O 7 1.84 0.01 0.009 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H18O4P2Mo) 1. BD ( 1)Mo 1 - C 2 1.91028 -0.55622 163(g),162(g),160(g),164(g) 161(g),68(g),172(v),62(g) 83(v),159(g),169(v),175(v) 80(g),168(v),174(v),165(g) 69(g),93(v),70(g),171(v) 88(v),104(v),85(v),101(v) 2. BD ( 1)Mo 1 - C 4 1.92632 -0.56114 162(g),161(g),159(g),163(g) 164(g),68(g),91(v),101(v) 167(v),88(g),173(v),160(g) 168(g),165(v),63(g),171(v) 181(v),77(v),93(v),177(v) 3. BD ( 1)Mo 1 - C 6 1.91251 -0.55632 162(g),160(g),164(g),163(g) 159(g),68(g),161(g),99(v) 62(g),166(v),170(v),176(v) 178(v),96(g),171(g),168(v) 174(v),88(v),104(v),69(g) 165(v),70(g),77(v),85(v) 101(v),78(v) 4. BD ( 1)Mo 1 - C 8 1.92632 -0.56114 160(g),161(g),159(g),163(g) 164(g),68(g),107(v),85(v) 167(v),104(g),173(v),162(g) 174(g),165(v),63(g),171(v) 180(v),77(v),93(v),179(v) 5. BD ( 1)Mo 1 - P 10 1.88299 -0.36037 159(g),161(g),163(g),160(g) 162(g),178(g),68(g),192(v) 199(v),169(v),175(v),197(v) 164(g),112(g),177(g),179(g) 172(v),77(v),182(v),171(v) 104(v),88(v),70(g),174(v) 168(v),93(v),176(v),170(v) 109(g),85(v),101(v) 6. BD ( 1)Mo 1 - P 11 1.88494 -0.36096 161(g),159(g),160(g),162(g) 164(g),68(g),186(v),184(v) 180(g),181(g),190(v),170(v) 176(v),163(g),116(g),182(g) 93(v),166(v),175(v),169(v) 165(v),88(v),104(v),70(g) 168(v),174(v),77(v),69(g) 7. BD ( 1) C 2 - O 3 1.99770 -1.14270 77(g),62(v),159(g) 8. BD ( 2) C 2 - O 3 1.99618 -0.42290 62(v) 9. BD ( 3) C 2 - O 3 1.99598 -0.40803 63(v),61(v) 10. BD ( 1) C 4 - O 5 1.99793 -1.17966 85(g),63(v),68(v),160(g) 104(r) 11. BD ( 2) C 4 - O 5 1.99466 -0.42825 61(v) 12. BD ( 3) C 4 - O 5 1.99442 -0.42882 63(v) 13. BD ( 1) C 6 - O 7 1.99776 -1.13962 93(g),62(v),161(g) 14. BD ( 2) C 6 - O 7 1.99617 -0.42541 62(v),172(g) 15. BD ( 3) C 6 - O 7 1.99568 -0.40807 63(v),61(v) 16. BD ( 1) C 8 - O 9 1.99793 -1.17966 101(g),63(v),68(v),162(g) 88(r) 17. BD ( 2) C 8 - O 9 1.99466 -0.42825 61(v) 18. BD ( 3) C 8 - O 9 1.99442 -0.42882 63(v) 19. BD ( 1) P 10 - C 24 1.98131 -0.52297 195(v),198(v),62(v),178(g) 61(v),179(g) 20. BD ( 1) P 10 - C 28 1.98134 -0.52761 200(v),194(v),177(g),179(g) 68(v) 21. BD ( 1) P 10 - C 32 1.98130 -0.52297 196(v),193(v),62(v),178(g) 61(v),177(g) 22. BD ( 1) P 11 - C 12 1.98155 -0.52555 187(v),189(v),181(g),182(g) 23. BD ( 1) P 11 - C 16 1.98155 -0.52555 183(v),191(v),180(g),182(g) 24. BD ( 1) P 11 - C 20 1.98111 -0.52278 62(v),185(v),188(v),180(g) 181(g) 25. BD ( 1) C 12 - H 13 1.99002 -0.53208 181(v) 26. BD ( 1) C 12 - H 14 1.99360 -0.53578 164(v) 27. BD ( 1) C 12 - H 15 1.99081 -0.53583 182(v) 28. BD ( 1) C 16 - H 17 1.99360 -0.53578 164(v) 29. BD ( 1) C 16 - H 18 1.99002 -0.53208 180(v) 30. BD ( 1) C 16 - H 19 1.99081 -0.53584 182(v) 31. BD ( 1) C 20 - H 21 1.98962 -0.52592 180(v) 32. BD ( 1) C 20 - H 22 1.99346 -0.53097 164(v) 33. BD ( 1) C 20 - H 23 1.98962 -0.52592 181(v) 34. BD ( 1) C 24 - H 25 1.99375 -0.53174 163(v) 35. BD ( 1) C 24 - H 26 1.98998 -0.52835 179(v) 36. BD ( 1) C 24 - H 27 1.98981 -0.52647 178(v) 37. BD ( 1) C 28 - H 29 1.99103 -0.53967 177(v) 38. BD ( 1) C 28 - H 30 1.99103 -0.53968 179(v) 39. BD ( 1) C 28 - H 31 1.99331 -0.53905 163(v) 40. BD ( 1) C 32 - H 33 1.98998 -0.52834 177(v) 41. BD ( 1) C 32 - H 34 1.99375 -0.53173 163(v) 42. BD ( 1) C 32 - H 35 1.98981 -0.52646 178(v) 43. CR ( 1)Mo 1 1.97797 -2.30158 171(v),165(v),168(v),174(v) 68(g),93(v),77(v),85(v) 101(v),161(g),159(g),160(g) 162(g),88(v),104(v),178(v) 80(v),96(v),180(v),181(v) 109(v) 44. CR ( 2)Mo 1 1.98969 -1.42374 171(v),165(v),161(g),159(g) 175(v),169(v),178(v) 45. CR ( 3)Mo 1 1.99018 -1.42450 159(g),161(g),172(v),166(v) 176(v),170(v),165(v),171(v) 68(g) 46. CR ( 4)Mo 1 1.99033 -1.42189 168(v),174(v),173(v),167(v) 160(g),162(g),85(v),101(v) 63(g) 47. CR ( 1) C 2 1.99887 -10.14485 62(v),159(g),165(g),84(v) 76(v) 48. CR ( 1) O 3 1.99983 -18.94531 77(v),159(v) 49. CR ( 1) C 4 1.99908 -10.15893 63(v),168(g),160(g),92(v) 74(v) 50. CR ( 1) O 5 1.99983 -18.96655 85(v),160(v) 51. CR ( 1) C 6 1.99887 -10.14487 62(v),171(g),161(g),100(v) 76(v) 52. CR ( 1) O 7 1.99983 -18.94576 93(v),161(v) 53. CR ( 1) C 8 1.99908 -10.15893 63(v),174(g),162(g),108(v) 74(v) 54. CR ( 1) O 9 1.99983 -18.96655 101(v),162(v) 55. CR ( 1) C 12 1.99937 -10.08143 121(v),123(v),122(v) 56. CR ( 1) C 16 1.99937 -10.08144 129(v),130(v),128(v) 57. CR ( 1) C 20 1.99937 -10.07596 135(v),137(v),136(v),115(v) 58. CR ( 1) C 24 1.99937 -10.07668 144(v),143(v),142(v) 59. CR ( 1) C 28 1.99936 -10.08566 151(v),149(v),150(v),111(v) 60. CR ( 1) C 32 1.99937 -10.07667 158(v),156(v),157(v) 61. LP ( 1)Mo 1 1.47574 -0.15232 175(v),169(v),167(v),173(v) 87(v),103(v),79(v),170(v) 176(v),94(v),73(g),180(v) 181(v),177(v),179(v) 62. LP ( 2)Mo 1 1.36783 -0.09244 166(v),172(v),161(g),159(g) 164(g),163(g),176(v),170(v) 115(v),111(v),116(v),113(v) 182(v),70(g),112(v),109(v) 69(g),78(v),171(v),165(v) 179(v),177(v),95(v),96(v) 86(v),102(v) 63. LP ( 3)Mo 1 1.32711 -0.09955 173(v),167(v),170(v),176(v) 160(g),162(g),169(v),175(v) 75(g),114(v),102(v),86(v) 88(v),104(v),110(v) 64. LP ( 1) O 3 1.97064 -0.69398 77(v),159(v) 65. LP ( 1) O 5 1.97274 -0.71440 85(v),160(v) 66. LP ( 1) O 7 1.97039 -0.69454 93(v),161(v),68(r) 67. LP ( 1) O 9 1.97274 -0.71440 101(v),162(v) 68. RY*( 1)Mo 1 0.00299 10.23908 69. RY*( 2)Mo 1 0.00140 0.80631 70. RY*( 3)Mo 1 0.00126 0.58202 71. RY*( 4)Mo 1 0.00115 0.19864 72. RY*( 5)Mo 1 0.00109 0.27193 73. RY*( 6)Mo 1 0.00101 0.57745 74. RY*( 7)Mo 1 0.00085 0.61973 75. RY*( 8)Mo 1 0.00078 0.55902 76. RY*( 9)Mo 1 0.00050 0.63773 77. RY*( 1) C 2 0.02021 0.58567 78. RY*( 2) C 2 0.00509 0.48947 79. RY*( 3) C 2 0.00466 0.42259 80. RY*( 4) C 2 0.00314 1.54132 81. RY*( 1) O 3 0.00116 0.88596 82. RY*( 2) O 3 0.00091 0.85786 83. RY*( 3) O 3 0.00034 2.14606 84. RY*( 4) O 3 0.00016 0.75369 85. RY*( 1) C 4 0.02036 0.56550 86. RY*( 2) C 4 0.00378 0.45828 87. RY*( 3) C 4 0.00364 0.46113 88. RY*( 4) C 4 0.00316 1.49737 89. RY*( 1) O 5 0.00093 0.84066 90. RY*( 2) O 5 0.00089 0.84161 91. RY*( 3) O 5 0.00032 2.05868 92. RY*( 4) O 5 0.00015 0.78639 93. RY*( 1) C 6 0.02033 0.59355 94. RY*( 2) C 6 0.00460 0.42471 95. RY*( 3) C 6 0.00407 0.47198 96. RY*( 4) C 6 0.00322 1.52574 97. RY*( 1) O 7 0.00129 0.88000 98. RY*( 2) O 7 0.00091 0.85602 99. RY*( 3) O 7 0.00033 2.17527 100. RY*( 4) O 7 0.00016 0.75673 101. RY*( 1) C 8 0.02036 0.56550 102. RY*( 2) C 8 0.00378 0.45806 103. RY*( 3) C 8 0.00365 0.46141 104. RY*( 4) C 8 0.00316 1.49738 105. RY*( 1) O 9 0.00093 0.84066 106. RY*( 2) O 9 0.00089 0.84163 107. RY*( 3) O 9 0.00032 2.05869 108. RY*( 4) O 9 0.00015 0.78636 109. RY*( 1) P 10 0.00240 2.00816 110. RY*( 2) P 10 0.00200 0.64827 111. RY*( 3) P 10 0.00167 0.93462 112. RY*( 4) P 10 0.00038 14.45023 113. RY*( 1) P 11 0.00238 1.91202 114. RY*( 2) P 11 0.00197 0.67171 115. RY*( 3) P 11 0.00190 0.87917 116. RY*( 4) P 11 0.00037 14.58444 117. RY*( 1) C 12 0.00293 0.59107 118. RY*( 2) C 12 0.00171 0.33324 119. RY*( 3) C 12 0.00071 0.42187 120. RY*( 4) C 12 0.00007 0.71388 121. RY*( 1) H 13 0.00074 0.87888 122. RY*( 1) H 14 0.00149 0.84100 123. RY*( 1) H 15 0.00079 0.92494 124. RY*( 1) C 16 0.00293 0.59107 125. RY*( 2) C 16 0.00171 0.33324 126. RY*( 3) C 16 0.00071 0.42186 127. RY*( 4) C 16 0.00007 0.71386 128. RY*( 1) H 17 0.00149 0.84099 129. RY*( 1) H 18 0.00074 0.87888 130. RY*( 1) H 19 0.00079 0.92492 131. RY*( 1) C 20 0.00327 0.56281 132. RY*( 2) C 20 0.00186 0.33310 133. RY*( 3) C 20 0.00094 0.59382 134. RY*( 4) C 20 0.00007 0.64207 135. RY*( 1) H 21 0.00064 0.86633 136. RY*( 1) H 22 0.00140 0.86556 137. RY*( 1) H 23 0.00064 0.86634 138. RY*( 1) C 24 0.00304 0.59584 139. RY*( 2) C 24 0.00178 0.33628 140. RY*( 3) C 24 0.00099 0.46115 141. RY*( 4) C 24 0.00008 0.69693 142. RY*( 1) H 25 0.00143 0.84688 143. RY*( 1) H 26 0.00073 0.88456 144. RY*( 1) H 27 0.00065 0.88389 145. RY*( 1) C 28 0.00297 0.59209 146. RY*( 2) C 28 0.00168 0.33167 147. RY*( 3) C 28 0.00063 0.50664 148. RY*( 4) C 28 0.00010 0.66884 149. RY*( 1) H 29 0.00082 0.90327 150. RY*( 1) H 30 0.00082 0.90339 151. RY*( 1) H 31 0.00157 0.84815 152. RY*( 1) C 32 0.00304 0.59597 153. RY*( 2) C 32 0.00178 0.33630 154. RY*( 3) C 32 0.00099 0.46097 155. RY*( 4) C 32 0.00008 0.69697 156. RY*( 1) H 33 0.00073 0.88461 157. RY*( 1) H 34 0.00143 0.84685 158. RY*( 1) H 35 0.00065 0.88401 159. BD*( 1)Mo 1 - C 2 0.10646 0.37931 161(g),164(g),162(g),160(g) 70(g),68(g),69(g),72(g) 88(v),104(v),96(v),126(r) 119(r),87(v),103(v),95(v) 154(r),140(r),92(r),108(r) 93(v),62(g),85(v),101(v) 99(r),77(g),147(r),100(r) 91(r),107(r),190(r),78(g) 160. BD*( 1)Mo 1 - C 4 0.13056 0.35800 162(g),163(g),164(g),159(g) 161(g),70(g),68(g),69(g) 101(v),104(v),80(v),96(v) 72(g),63(g),126(r),108(r) 93(v),85(g),77(v),79(v) 99(r),94(v),140(r),174(v) 83(r),107(r),100(r),84(r) 86(g),74(g),147(r),92(v) 78(v),177(v),181(v) 161. BD*( 1)Mo 1 - C 6 0.12201 0.38060 159(g),163(g),162(g),160(g) 70(g),68(g),69(g),88(v) 104(v),78(v),126(r),119(r) 80(v),62(g),92(r),108(r) 85(v),101(v),77(v),93(g) 83(r),84(r),95(g),91(r) 107(r),164(g),147(r),99(v) 72(g) 162. BD*( 1)Mo 1 - C 8 0.13056 0.35800 160(g),163(g),164(g),159(g) 161(g),70(g),68(g),69(g) 85(v),88(v),80(v),96(v) 72(g),63(g),119(r),92(r) 93(v),101(g),77(v),79(v) 99(r),94(v),154(r),168(v) 83(r),91(r),100(r),84(r) 102(g),74(g),147(r),108(v) 78(v),179(v),180(v) 163. BD*( 1)Mo 1 - P 10 0.10388 0.36021 162(g),160(g),164(g),161(g) 68(g),109(g),112(g),77(v) 104(v),88(v),70(g),96(v) 69(g),101(v),85(v),93(v) 80(v),111(g),92(r),108(r) 119(r),126(r),84(r),165(v) 83(r),99(r),86(v),102(v) 107(r),91(r),76(g),100(r) 182(v),95(v),78(v),62(g) 133(r) 164. BD*( 1)Mo 1 - P 11 0.11740 0.34921 162(g),160(g),163(g),159(g) 68(g),72(g),113(g),116(g) 93(v),88(v),104(v),70(g) 80(v),69(g),77(v),96(v) 85(v),101(v),115(g),92(r) 108(r),103(v),87(v),100(r) 99(r),83(r),171(v),154(r) 140(r),62(g),91(r),107(r) 84(r),76(g),161(g),86(v) 102(v),126(v),119(v),179(v) 177(v) 165. BD*( 1) C 2 - O 3 0.01404 0.56948 166. BD*( 2) C 2 - O 3 0.22770 0.02396 172(r),62(v),81(g),165(g) 78(g),164(v) 167. BD*( 3) C 2 - O 3 0.19651 0.01230 63(v),61(v),173(r),82(g) 79(g),169(r),175(r) 168. BD*( 1) C 4 - O 5 0.01056 0.57271 169. BD*( 2) C 4 - O 5 0.18730 -0.00062 175(r),61(v),89(g),87(g) 167(r),163(v) 170. BD*( 3) C 4 - O 5 0.18352 0.00018 176(r),63(v),90(g),86(g) 173(r),164(v),62(v) 171. BD*( 1) C 6 - O 7 0.01519 0.56598 172. BD*( 2) C 6 - O 7 0.23411 0.02286 166(r),62(v),171(g),97(g) 95(g),163(v) 173. BD*( 3) C 6 - O 7 0.19934 0.01156 63(v),61(v),167(r),98(g) 94(g),170(r),176(r) 174. BD*( 1) C 8 - O 9 0.01056 0.57271 175. BD*( 2) C 8 - O 9 0.18730 -0.00062 169(r),61(v),105(g),103(g) 167(r),163(v) 176. BD*( 3) C 8 - O 9 0.18352 0.00018 170(r),63(v),106(g),102(g) 173(r),164(v),62(v) 177. BD*( 1) P 10 - C 24 0.02983 0.20080 178. BD*( 1) P 10 - C 28 0.03952 0.19495 179. BD*( 1) P 10 - C 32 0.02983 0.20080 180. BD*( 1) P 11 - C 12 0.03314 0.19772 181. BD*( 1) P 11 - C 16 0.03314 0.19772 182. BD*( 1) P 11 - C 20 0.02992 0.20212 183. BD*( 1) C 12 - H 13 0.00450 0.46000 184. BD*( 1) C 12 - H 14 0.00856 0.45228 185. BD*( 1) C 12 - H 15 0.00471 0.45305 186. BD*( 1) C 16 - H 17 0.00856 0.45228 187. BD*( 1) C 16 - H 18 0.00450 0.46000 188. BD*( 1) C 16 - H 19 0.00471 0.45305 189. BD*( 1) C 20 - H 21 0.00435 0.46591 190. BD*( 1) C 20 - H 22 0.00841 0.45863 191. BD*( 1) C 20 - H 23 0.00435 0.46592 192. BD*( 1) C 24 - H 25 0.00830 0.45667 193. BD*( 1) C 24 - H 26 0.00453 0.46186 194. BD*( 1) C 24 - H 27 0.00435 0.46705 195. BD*( 1) C 28 - H 29 0.00471 0.44859 196. BD*( 1) C 28 - H 30 0.00471 0.44859 197. BD*( 1) C 28 - H 31 0.00904 0.45066 198. BD*( 1) C 32 - H 33 0.00453 0.46187 199. BD*( 1) C 32 - H 34 0.00830 0.45667 200. BD*( 1) C 32 - H 35 0.00435 0.46707 ------------------------------- Total Lewis 179.12581 ( 98.4208%) Valence non-Lewis 2.66136 ( 1.4623%) Rydberg non-Lewis 0.21283 ( 0.1169%) ------------------------------- 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= 44843. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -10.5655 -1.9122 -0.0007 -0.0003 0.0002 6.8547 Low frequencies --- 7.7854 33.2632 52.2871 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 33.5451414 42.0139756 2358.0084563 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 -- -1.5816 33.1088 52.2866 Red. masses -- 2.9631 3.0778 6.1751 Frc consts -- 0.0000 0.0020 0.0099 IR Inten -- 0.2153 0.1260 0.0383 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.10 3 8 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 -0.19 4 6 0.00 -0.03 0.01 -0.03 -0.02 0.01 0.10 -0.02 -0.01 5 8 0.00 -0.04 0.01 -0.06 -0.03 0.01 0.19 -0.05 -0.01 6 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.13 7 8 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.26 8 6 0.00 0.03 0.01 0.03 0.02 0.01 -0.10 0.02 -0.01 9 8 0.00 0.04 0.01 0.06 0.03 0.01 -0.19 0.05 -0.01 10 15 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 11 15 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.06 12 6 0.03 -0.01 -0.05 0.12 0.15 0.10 -0.05 0.11 0.16 13 1 0.05 -0.02 -0.04 0.21 0.24 0.04 -0.13 0.18 0.12 14 1 0.02 -0.02 -0.07 0.11 0.13 0.08 -0.03 0.14 0.27 15 1 0.02 -0.01 -0.03 0.12 0.16 0.24 -0.03 0.09 0.15 16 6 -0.03 0.01 -0.05 -0.12 -0.15 0.10 0.05 -0.11 0.16 17 1 -0.02 0.02 -0.07 -0.11 -0.13 0.08 0.03 -0.14 0.27 18 1 -0.05 0.02 -0.04 -0.21 -0.24 0.04 0.13 -0.18 0.12 19 1 -0.02 0.01 -0.03 -0.12 -0.16 0.24 0.03 -0.09 0.15 20 6 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 0.00 0.07 21 1 -0.02 0.01 -0.06 -0.08 -0.11 -0.34 0.03 -0.06 0.03 22 1 0.00 0.00 -0.08 0.00 0.00 -0.23 0.00 0.00 0.15 23 1 0.02 -0.01 -0.06 0.08 0.11 -0.34 -0.03 0.06 0.03 24 6 0.12 -0.16 -0.11 0.00 0.02 -0.02 0.07 0.01 -0.13 25 1 0.10 -0.14 -0.09 0.00 0.01 -0.03 0.06 0.01 -0.18 26 1 0.19 -0.26 -0.04 0.00 0.04 -0.02 0.11 0.02 -0.11 27 1 0.13 -0.16 -0.25 -0.01 0.01 0.00 0.07 0.02 -0.14 28 6 0.00 0.00 0.24 0.00 0.00 -0.04 0.00 0.00 -0.09 29 1 -0.10 0.10 0.33 0.07 0.00 -0.09 -0.02 -0.01 -0.08 30 1 0.10 -0.10 0.33 -0.07 0.00 -0.09 0.02 0.01 -0.08 31 1 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 -0.12 32 6 -0.12 0.15 -0.11 0.00 -0.02 -0.02 -0.07 -0.01 -0.13 33 1 -0.19 0.26 -0.04 0.00 -0.04 -0.02 -0.11 -0.02 -0.11 34 1 -0.10 0.14 -0.09 0.00 -0.01 -0.03 -0.06 -0.01 -0.18 35 1 -0.13 0.16 -0.25 0.01 -0.01 0.00 -0.07 -0.02 -0.14 4 5 6 A A A Frequencies -- 53.9358 55.5536 66.5560 Red. masses -- 9.1087 10.6172 5.6880 Frc consts -- 0.0156 0.0193 0.0148 IR Inten -- 1.1648 0.4196 0.4170 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 2 6 -0.01 0.01 0.00 -0.11 0.10 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.00 -0.24 0.21 0.00 0.00 0.00 0.06 4 6 0.06 0.16 0.01 0.16 -0.07 0.00 -0.01 -0.12 -0.08 5 8 0.14 0.37 0.01 0.37 -0.16 -0.01 -0.01 -0.26 -0.08 6 6 -0.07 -0.07 0.00 -0.08 -0.10 0.00 0.00 0.00 -0.05 7 8 -0.16 -0.17 0.00 -0.18 -0.19 0.00 0.00 0.00 -0.04 8 6 0.06 0.16 0.00 0.16 -0.07 0.00 0.01 0.12 -0.08 9 8 0.14 0.36 -0.01 0.37 -0.16 0.01 0.01 0.26 -0.08 10 15 0.06 -0.06 0.00 -0.06 0.06 0.00 0.00 0.00 0.04 11 15 -0.08 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.02 12 6 -0.14 -0.08 0.00 -0.02 0.00 0.00 -0.09 0.07 0.08 13 1 -0.12 -0.08 0.00 -0.03 -0.01 0.00 -0.23 0.12 0.06 14 1 -0.17 -0.13 0.00 -0.02 0.00 0.01 -0.04 0.12 0.21 15 1 -0.17 -0.05 0.00 -0.02 0.00 -0.02 -0.05 0.02 0.02 16 6 -0.14 -0.08 0.00 -0.02 0.00 0.00 0.09 -0.07 0.08 17 1 -0.17 -0.13 0.00 -0.02 0.00 -0.01 0.04 -0.12 0.21 18 1 -0.12 -0.08 0.00 -0.03 -0.01 0.00 0.23 -0.12 0.06 19 1 -0.17 -0.04 0.00 -0.02 0.00 0.02 0.05 -0.02 0.02 20 6 -0.03 -0.18 0.00 0.00 0.01 0.00 0.00 0.00 0.09 21 1 0.00 -0.19 0.00 -0.01 0.01 0.00 0.05 -0.02 0.08 22 1 -0.08 -0.23 0.00 0.00 0.01 0.00 0.00 0.00 0.15 23 1 0.00 -0.19 0.00 -0.01 0.01 0.00 -0.05 0.02 0.08 24 6 0.05 -0.09 0.00 -0.05 0.15 0.00 -0.11 -0.07 0.12 25 1 0.07 -0.11 0.00 -0.09 0.19 0.00 -0.11 -0.06 0.23 26 1 0.06 -0.08 0.00 -0.06 0.12 0.00 -0.18 -0.13 0.09 27 1 0.03 -0.10 -0.01 0.01 0.17 0.01 -0.11 -0.07 0.10 28 6 0.08 -0.06 0.00 -0.18 0.04 0.00 0.00 0.00 0.12 29 1 0.08 -0.05 0.00 -0.19 0.01 0.00 0.02 0.04 0.12 30 1 0.07 -0.05 0.00 -0.19 0.01 0.00 -0.02 -0.04 0.12 31 1 0.08 -0.06 0.00 -0.21 0.10 0.00 0.00 0.00 0.17 32 6 0.05 -0.09 0.00 -0.05 0.15 0.00 0.11 0.07 0.12 33 1 0.06 -0.08 0.00 -0.06 0.12 0.00 0.18 0.13 0.09 34 1 0.07 -0.11 0.00 -0.09 0.19 0.01 0.11 0.06 0.23 35 1 0.03 -0.10 0.01 0.01 0.17 -0.01 0.11 0.07 0.10 7 8 9 A A A Frequencies -- 76.7831 82.7625 83.8068 Red. masses -- 6.2420 8.1347 14.5646 Frc consts -- 0.0217 0.0328 0.0603 IR Inten -- 0.7134 0.7786 0.0181 Atom AN X Y Z X Y Z X Y Z 1 42 -0.03 0.06 0.00 -0.08 -0.05 0.00 0.00 0.00 0.00 2 6 -0.04 0.07 0.00 0.00 -0.13 0.00 0.00 0.00 0.20 3 8 -0.06 0.09 0.00 0.10 -0.22 0.00 0.00 0.00 0.49 4 6 0.03 -0.03 0.00 0.05 0.02 0.00 0.16 0.02 0.00 5 8 0.10 -0.15 -0.01 0.25 0.11 0.00 0.43 0.05 0.00 6 6 0.03 0.13 0.00 0.02 0.06 0.00 0.00 0.00 -0.17 7 8 0.12 0.23 0.00 0.15 0.21 0.00 0.00 0.00 -0.43 8 6 0.03 -0.03 0.00 0.05 0.02 0.00 -0.16 -0.02 0.00 9 8 0.10 -0.15 0.01 0.25 0.11 0.00 -0.44 -0.05 0.00 10 15 0.07 -0.03 0.00 -0.11 -0.04 0.00 0.00 0.00 -0.03 11 15 -0.11 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.01 12 6 -0.16 -0.01 0.00 0.11 0.06 0.00 -0.02 0.02 0.03 13 1 -0.17 -0.02 0.00 0.08 0.07 0.00 -0.06 0.03 0.03 14 1 -0.16 -0.02 0.02 0.16 0.13 -0.01 -0.01 0.04 0.07 15 1 -0.16 -0.01 -0.02 0.16 -0.01 0.02 -0.01 0.00 0.01 16 6 -0.16 -0.01 0.00 0.11 0.06 0.00 0.02 -0.02 0.03 17 1 -0.16 -0.02 -0.02 0.16 0.12 0.01 0.00 -0.04 0.07 18 1 -0.17 -0.02 0.00 0.08 0.07 0.00 0.06 -0.03 0.03 19 1 -0.16 -0.01 0.02 0.16 -0.01 -0.02 0.01 0.00 0.01 20 6 -0.08 -0.09 0.00 -0.08 0.21 0.00 0.00 0.00 0.02 21 1 -0.05 -0.09 0.00 -0.14 0.23 0.00 0.01 -0.01 0.02 22 1 -0.11 -0.12 0.00 0.00 0.29 0.00 0.00 0.00 0.03 23 1 -0.05 -0.09 0.00 -0.14 0.23 0.00 -0.01 0.01 0.02 24 6 0.06 -0.15 -0.01 -0.12 -0.09 0.00 0.03 0.01 -0.05 25 1 0.12 -0.23 0.00 -0.10 -0.12 0.01 0.03 0.00 -0.07 26 1 0.08 -0.11 0.00 -0.12 -0.09 0.00 0.05 0.01 -0.04 27 1 -0.03 -0.19 -0.02 -0.15 -0.10 -0.01 0.03 0.01 -0.06 28 6 0.22 -0.01 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.03 29 1 0.23 0.03 0.00 -0.03 -0.01 0.00 -0.01 -0.01 -0.03 30 1 0.23 0.03 0.00 -0.03 -0.01 0.00 0.02 0.01 -0.03 31 1 0.26 -0.08 0.00 -0.02 -0.07 0.00 0.00 0.00 -0.06 32 6 0.06 -0.15 0.01 -0.12 -0.09 0.00 -0.03 -0.01 -0.05 33 1 0.08 -0.11 0.00 -0.12 -0.09 0.00 -0.05 -0.01 -0.04 34 1 0.12 -0.23 0.00 -0.10 -0.12 -0.01 -0.03 0.00 -0.07 35 1 -0.03 -0.19 0.02 -0.15 -0.10 0.01 -0.03 0.00 -0.06 10 11 12 A A A Frequencies -- 91.7245 91.8243 136.6694 Red. masses -- 10.9005 12.8780 3.4533 Frc consts -- 0.0540 0.0640 0.0380 IR Inten -- 0.9381 0.8883 0.0130 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.09 -0.03 0.09 0.00 -0.02 0.01 0.00 2 6 0.00 0.00 0.11 0.17 -0.09 0.00 0.01 0.00 0.00 3 8 0.00 0.00 0.42 0.48 -0.36 0.00 -0.03 0.02 0.00 4 6 -0.02 0.08 -0.11 0.01 -0.02 0.00 -0.01 0.00 0.00 5 8 -0.05 0.25 -0.10 0.07 -0.18 -0.01 -0.01 0.00 0.00 6 6 0.00 0.00 0.12 -0.15 -0.03 0.00 0.00 0.01 0.00 7 8 0.00 0.00 0.43 -0.36 -0.25 0.00 -0.04 -0.03 0.00 8 6 0.02 -0.08 -0.11 0.01 -0.01 0.01 -0.01 0.00 0.00 9 8 0.05 -0.25 -0.10 0.07 -0.17 0.01 -0.01 0.00 0.00 10 15 0.00 0.00 -0.03 0.03 0.05 0.00 -0.02 0.11 0.00 11 15 0.00 0.00 -0.06 -0.06 0.09 0.00 -0.02 -0.12 0.00 12 6 -0.10 0.06 -0.01 -0.09 0.10 0.01 0.12 -0.13 -0.02 13 1 -0.22 0.10 -0.02 -0.11 0.10 0.00 0.10 -0.15 -0.01 14 1 -0.06 0.09 0.11 -0.08 0.10 0.03 0.17 -0.04 -0.07 15 1 -0.07 0.02 -0.07 -0.08 0.09 0.00 0.18 -0.21 0.00 16 6 0.10 -0.06 -0.01 -0.09 0.10 -0.01 0.12 -0.13 0.02 17 1 0.06 -0.09 0.11 -0.08 0.11 -0.03 0.17 -0.04 0.07 18 1 0.22 -0.10 -0.02 -0.11 0.11 0.00 0.10 -0.15 0.01 19 1 0.07 -0.02 -0.07 -0.08 0.09 0.01 0.18 -0.21 0.00 20 6 0.00 0.00 0.02 -0.04 0.05 0.00 -0.09 0.04 0.00 21 1 0.06 -0.03 0.01 -0.02 0.05 0.00 -0.15 0.05 0.00 22 1 0.00 0.00 0.10 -0.07 0.02 0.00 -0.01 0.12 0.00 23 1 -0.06 0.03 0.01 -0.02 0.05 0.00 -0.15 0.05 0.00 24 6 -0.09 -0.07 0.03 0.03 -0.01 0.00 -0.04 0.01 0.01 25 1 -0.09 -0.06 0.12 0.07 -0.07 -0.02 0.06 -0.12 -0.02 26 1 -0.15 -0.12 0.01 0.04 0.04 0.00 -0.02 0.14 0.00 27 1 -0.09 -0.06 0.00 -0.04 -0.04 0.01 -0.20 -0.05 0.06 28 6 0.00 0.00 0.03 0.13 0.07 0.00 0.20 0.16 0.00 29 1 0.01 0.03 0.03 0.14 0.09 0.00 0.24 0.23 0.00 30 1 -0.01 -0.03 0.03 0.14 0.10 0.00 0.24 0.23 0.00 31 1 0.00 0.00 0.06 0.15 0.02 0.00 0.28 0.03 0.00 32 6 0.09 0.07 0.03 0.02 -0.01 0.00 -0.04 0.01 -0.01 33 1 0.15 0.12 0.01 0.04 0.04 0.00 -0.02 0.14 0.00 34 1 0.09 0.05 0.12 0.07 -0.07 0.01 0.06 -0.12 0.02 35 1 0.08 0.06 0.00 -0.05 -0.04 -0.01 -0.20 -0.05 -0.06 13 14 15 A A A Frequencies -- 138.5055 144.8575 147.7571 Red. masses -- 1.8748 1.1865 3.3364 Frc consts -- 0.0212 0.0147 0.0429 IR Inten -- 0.1392 0.0004 0.0180 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 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.00 3 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 5 8 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 7 8 0.00 0.00 0.03 0.00 0.00 0.01 -0.02 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 9 8 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 15 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.10 0.01 0.00 11 15 0.00 0.00 0.08 0.00 0.00 0.03 0.10 0.02 0.00 12 6 0.09 -0.07 0.01 0.05 -0.02 0.01 0.02 0.01 0.00 13 1 0.43 -0.11 0.02 -0.13 -0.04 0.03 0.10 0.01 0.00 14 1 -0.05 -0.24 -0.22 0.15 0.13 0.08 -0.04 -0.07 -0.02 15 1 -0.02 0.10 0.20 0.15 -0.16 -0.10 -0.04 0.09 0.03 16 6 -0.09 0.07 0.01 -0.05 0.02 0.01 0.02 0.01 0.00 17 1 0.04 0.24 -0.22 -0.15 -0.13 0.08 -0.04 -0.07 0.02 18 1 -0.43 0.12 0.02 0.13 0.04 0.03 0.10 0.01 0.00 19 1 0.02 -0.09 0.20 -0.15 0.16 -0.10 -0.04 0.09 -0.03 20 6 0.00 0.00 0.06 0.00 0.00 0.00 0.20 -0.19 0.00 21 1 0.05 -0.14 -0.04 -0.14 0.30 0.20 0.30 -0.21 0.00 22 1 0.00 0.00 0.22 0.00 0.00 -0.38 0.08 -0.31 0.00 23 1 -0.05 0.14 -0.04 0.14 -0.30 0.20 0.30 -0.21 0.00 24 6 -0.06 -0.06 -0.01 -0.03 -0.05 -0.01 -0.15 -0.10 0.02 25 1 -0.05 -0.06 0.06 0.05 -0.15 -0.04 -0.04 -0.23 0.02 26 1 -0.11 -0.09 -0.02 -0.02 0.07 -0.03 -0.15 0.01 0.00 27 1 -0.08 -0.06 -0.03 -0.15 -0.09 0.05 -0.30 -0.16 0.07 28 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.03 0.00 29 1 0.10 0.03 -0.07 0.20 0.04 -0.12 0.04 0.06 0.00 30 1 -0.10 -0.03 -0.07 -0.20 -0.04 -0.12 0.04 0.06 0.00 31 1 0.00 0.00 0.10 0.00 0.00 0.23 0.05 -0.04 0.00 32 6 0.06 0.06 -0.01 0.03 0.05 -0.01 -0.15 -0.10 -0.02 33 1 0.11 0.09 -0.02 0.02 -0.07 -0.03 -0.15 0.02 0.00 34 1 0.05 0.06 0.06 -0.05 0.15 -0.04 -0.04 -0.23 -0.02 35 1 0.08 0.06 -0.03 0.15 0.09 0.05 -0.30 -0.16 -0.07 16 17 18 A A A Frequencies -- 151.2756 161.4570 173.2616 Red. masses -- 1.1515 2.4906 2.6904 Frc consts -- 0.0155 0.0383 0.0476 IR Inten -- 0.2905 1.5483 1.3743 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.01 0.00 0.00 0.04 0.06 -0.04 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.04 -0.02 0.00 3 8 0.00 0.00 0.02 0.00 0.00 -0.05 -0.02 0.03 0.00 4 6 0.00 0.00 -0.01 0.00 -0.01 0.05 0.03 -0.02 0.00 5 8 0.00 -0.01 -0.01 0.00 0.02 0.06 -0.02 0.02 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.06 -0.05 0.00 7 8 0.00 0.00 0.01 0.00 0.00 -0.05 0.05 -0.06 0.00 8 6 0.00 0.00 -0.01 0.00 0.01 0.05 0.03 -0.02 0.00 9 8 0.00 0.01 -0.01 0.00 -0.02 0.06 -0.02 0.02 0.00 10 15 0.00 0.00 0.03 0.00 0.00 -0.08 -0.03 0.02 0.00 11 15 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 0.04 0.00 12 6 -0.01 0.00 0.00 -0.09 0.04 -0.03 -0.10 0.08 0.03 13 1 0.06 0.00 -0.01 -0.15 0.07 -0.04 -0.23 0.11 0.01 14 1 -0.04 -0.05 -0.04 -0.09 0.03 0.06 -0.05 0.13 0.14 15 1 -0.04 0.04 0.03 -0.10 0.04 -0.07 -0.06 0.03 -0.05 16 6 0.01 0.00 0.00 0.09 -0.04 -0.03 -0.10 0.08 -0.03 17 1 0.04 0.05 -0.04 0.09 -0.03 0.06 -0.05 0.13 -0.14 18 1 -0.05 0.00 -0.01 0.15 -0.07 -0.04 -0.23 0.11 -0.01 19 1 0.04 -0.04 0.03 0.10 -0.04 -0.07 -0.06 0.03 0.05 20 6 0.00 0.00 0.01 0.00 0.00 -0.03 -0.07 0.08 0.00 21 1 0.06 -0.12 -0.06 0.13 -0.27 -0.20 -0.09 0.08 0.00 22 1 0.00 0.00 0.17 0.00 0.00 0.32 -0.04 0.11 0.00 23 1 -0.06 0.12 -0.06 -0.13 0.27 -0.20 -0.09 0.08 0.00 24 6 0.05 0.02 0.00 -0.10 -0.11 -0.02 -0.08 -0.02 0.03 25 1 0.22 -0.21 -0.22 -0.01 -0.20 0.04 0.10 -0.24 -0.07 26 1 0.15 0.38 -0.01 -0.13 -0.05 -0.05 -0.05 0.27 -0.01 27 1 -0.22 -0.07 0.22 -0.22 -0.16 0.01 -0.33 -0.11 0.21 28 6 0.00 0.00 0.04 0.00 0.00 -0.03 0.05 0.04 0.00 29 1 0.13 0.02 -0.04 0.18 0.04 -0.14 0.06 0.07 0.00 30 1 -0.13 -0.02 -0.04 -0.18 -0.04 -0.14 0.06 0.07 0.00 31 1 0.00 0.00 0.19 0.00 0.00 0.19 0.07 -0.01 0.00 32 6 -0.05 -0.02 0.00 0.10 0.11 -0.02 -0.08 -0.02 -0.03 33 1 -0.15 -0.39 -0.01 0.13 0.05 -0.05 -0.05 0.27 0.01 34 1 -0.22 0.21 -0.22 0.01 0.20 0.03 0.10 -0.24 0.07 35 1 0.22 0.07 0.22 0.22 0.16 0.01 -0.33 -0.11 -0.21 19 20 21 A A A Frequencies -- 174.7182 185.0069 185.3880 Red. masses -- 4.4047 1.1543 1.0713 Frc consts -- 0.0792 0.0233 0.0217 IR Inten -- 1.7705 0.0078 0.0514 Atom AN X Y Z X Y Z X Y Z 1 42 0.07 0.08 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 2 6 0.07 0.08 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 3 8 0.07 0.08 0.00 0.00 0.00 0.01 0.00 0.01 0.00 4 6 0.04 0.04 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 5 8 -0.03 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.05 0.05 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 7 8 -0.04 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 8 6 0.04 0.04 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 9 8 -0.03 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 15 -0.06 -0.08 0.00 0.00 0.00 0.04 0.00 -0.01 0.00 11 15 -0.04 -0.06 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 12 6 0.03 -0.09 -0.03 0.02 -0.02 -0.01 0.01 0.00 0.00 13 1 -0.07 -0.13 0.00 -0.10 -0.05 0.01 0.42 0.02 -0.03 14 1 0.11 0.02 -0.02 0.08 0.07 0.03 -0.19 -0.25 -0.22 15 1 0.10 -0.19 -0.10 0.08 -0.11 -0.08 -0.16 0.25 0.26 16 6 0.03 -0.09 0.03 -0.02 0.02 -0.01 0.01 0.00 0.00 17 1 0.11 0.02 0.02 -0.10 -0.10 0.06 -0.18 -0.24 0.22 18 1 -0.07 -0.13 0.00 0.14 0.05 0.02 0.41 0.02 0.03 19 1 0.10 -0.19 0.10 -0.10 0.14 -0.11 -0.15 0.24 -0.25 20 6 -0.13 0.12 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 21 1 -0.21 0.14 0.00 0.07 -0.19 -0.13 -0.06 0.04 0.01 22 1 -0.02 0.23 0.00 0.00 0.00 0.22 -0.02 0.05 -0.01 23 1 -0.21 0.14 0.00 -0.07 0.19 -0.13 -0.05 0.02 0.01 24 6 -0.09 -0.11 0.01 0.05 0.01 0.00 0.00 0.00 0.00 25 1 -0.15 -0.03 0.12 -0.04 0.12 0.04 0.04 -0.06 -0.04 26 1 -0.13 -0.27 0.01 0.06 -0.15 0.04 0.01 0.09 -0.01 27 1 0.00 -0.08 -0.10 0.18 0.05 -0.11 -0.07 -0.03 0.07 28 6 -0.16 -0.11 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 29 1 -0.18 -0.15 0.00 0.35 0.00 -0.25 -0.03 -0.02 0.01 30 1 -0.18 -0.15 0.00 -0.36 -0.01 -0.25 0.00 -0.02 0.01 31 1 -0.20 -0.03 0.00 0.00 0.00 0.35 -0.02 0.00 -0.02 32 6 -0.09 -0.11 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 33 1 -0.13 -0.27 -0.01 -0.05 0.16 0.04 0.02 0.08 0.00 34 1 -0.14 -0.03 -0.12 0.05 -0.12 0.05 0.04 -0.05 0.04 35 1 0.00 -0.08 0.10 -0.18 -0.05 -0.12 -0.06 -0.02 -0.06 22 23 24 A A A Frequencies -- 189.8447 192.5489 247.1013 Red. masses -- 1.3713 1.2318 2.4216 Frc consts -- 0.0291 0.0269 0.0871 IR Inten -- 0.3012 0.0294 0.9060 Atom AN X Y Z X Y Z X Y Z 1 42 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 3 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 5 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 6 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 7 8 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 8 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 10 15 0.03 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.08 11 15 0.01 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 12 6 0.02 -0.03 -0.01 -0.04 0.05 -0.01 -0.07 -0.05 0.03 13 1 -0.06 -0.05 0.00 0.20 0.10 -0.05 -0.05 -0.10 0.05 14 1 0.06 0.03 0.01 -0.18 -0.14 -0.09 -0.12 -0.12 0.02 15 1 0.06 -0.09 -0.08 -0.16 0.23 0.16 -0.13 0.01 -0.03 16 6 0.02 -0.03 0.01 0.04 -0.05 -0.01 0.07 0.06 0.02 17 1 0.07 0.03 -0.01 0.18 0.14 -0.09 0.12 0.13 0.01 18 1 -0.07 -0.06 0.00 -0.21 -0.10 -0.05 0.05 0.11 0.05 19 1 0.07 -0.10 0.08 0.16 -0.23 0.16 0.13 -0.01 -0.03 20 6 0.01 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 -0.12 21 1 0.01 0.00 0.00 -0.04 0.25 0.21 -0.16 0.00 -0.15 22 1 0.01 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 -0.26 23 1 0.01 -0.01 0.00 0.04 -0.25 0.21 0.15 0.00 -0.15 24 6 0.03 0.03 0.01 0.03 -0.01 0.00 0.05 -0.12 0.04 25 1 0.20 -0.19 -0.21 -0.01 0.04 0.03 0.12 -0.21 0.02 26 1 0.10 0.42 -0.03 0.03 -0.09 0.02 0.12 -0.11 0.08 27 1 -0.22 -0.05 0.27 0.08 0.01 -0.06 -0.06 -0.16 -0.04 28 6 -0.07 -0.06 0.00 0.00 0.00 -0.02 0.00 0.00 -0.18 29 1 -0.09 -0.10 0.00 0.25 0.00 -0.18 -0.09 -0.22 -0.19 30 1 -0.09 -0.10 0.00 -0.25 0.00 -0.18 0.09 0.22 -0.19 31 1 -0.11 0.00 0.00 0.00 0.00 0.24 0.00 0.00 -0.42 32 6 0.03 0.03 -0.01 -0.03 0.01 0.00 -0.05 0.12 0.04 33 1 0.10 0.42 0.03 -0.04 0.08 0.02 -0.12 0.11 0.07 34 1 0.20 -0.19 0.20 0.01 -0.04 0.02 -0.12 0.21 0.02 35 1 -0.22 -0.05 -0.27 -0.08 -0.01 -0.06 0.06 0.16 -0.04 25 26 27 A A A Frequencies -- 247.7131 248.7412 251.4954 Red. masses -- 2.6335 2.5003 2.2465 Frc consts -- 0.0952 0.0911 0.0837 IR Inten -- 1.4850 0.3098 0.0010 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 3 8 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 7 8 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 8 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 15 0.03 -0.06 0.00 0.06 -0.06 0.00 0.00 0.00 0.05 11 15 -0.05 -0.09 0.00 0.02 0.05 0.00 0.00 0.00 -0.07 12 6 0.07 0.09 0.14 -0.04 -0.06 -0.09 0.11 0.07 -0.03 13 1 0.05 0.28 0.02 -0.02 -0.18 -0.02 0.06 0.13 -0.06 14 1 0.13 0.17 0.23 -0.08 -0.11 -0.16 0.19 0.19 -0.01 15 1 0.13 0.01 0.30 -0.08 -0.01 -0.18 0.20 -0.04 0.03 16 6 0.07 0.09 -0.14 -0.04 -0.06 0.09 -0.11 -0.07 -0.03 17 1 0.13 0.17 -0.23 -0.08 -0.11 0.16 -0.19 -0.19 -0.01 18 1 0.05 0.28 -0.02 -0.02 -0.18 0.02 -0.06 -0.13 -0.06 19 1 0.13 0.01 -0.30 -0.08 -0.01 0.18 -0.20 0.04 0.03 20 6 -0.05 -0.10 0.00 0.02 0.05 0.00 0.00 0.00 0.16 21 1 -0.03 -0.10 0.00 0.01 0.05 0.00 0.20 0.00 0.19 22 1 -0.07 -0.12 0.00 0.03 0.06 0.00 0.00 0.00 0.35 23 1 -0.03 -0.10 0.00 0.02 0.05 0.00 -0.20 0.00 0.19 24 6 -0.05 0.05 0.08 -0.08 0.07 0.14 0.03 -0.08 0.02 25 1 -0.10 0.12 0.14 -0.16 0.18 0.26 0.08 -0.14 0.01 26 1 -0.17 0.05 0.01 -0.28 0.05 0.03 0.07 -0.06 0.04 27 1 0.03 0.09 0.17 0.04 0.13 0.26 -0.05 -0.11 -0.02 28 6 0.04 -0.06 0.00 0.11 -0.06 0.00 0.00 0.00 -0.12 29 1 0.05 -0.05 0.00 0.12 -0.03 0.00 -0.14 -0.15 -0.08 30 1 0.05 -0.05 0.00 0.12 -0.02 0.00 0.14 0.15 -0.08 31 1 0.05 -0.08 0.00 0.13 -0.10 0.00 0.00 0.00 -0.37 32 6 -0.05 0.05 -0.08 -0.08 0.07 -0.14 -0.03 0.08 0.02 33 1 -0.17 0.05 -0.02 -0.28 0.05 -0.03 -0.07 0.06 0.04 34 1 -0.10 0.12 -0.14 -0.16 0.18 -0.26 -0.08 0.14 0.01 35 1 0.03 0.09 -0.17 0.04 0.13 -0.26 0.05 0.11 -0.02 28 29 30 A A A Frequencies -- 308.4487 316.6236 397.0322 Red. masses -- 3.1260 3.0738 12.1614 Frc consts -- 0.1752 0.1816 1.1295 IR Inten -- 13.5771 11.6352 0.0516 Atom AN X Y Z X Y Z X Y Z 1 42 -0.02 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.34 3 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.17 4 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.55 0.18 0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.07 0.04 6 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.19 7 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 8 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.55 -0.18 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.07 0.04 10 15 0.04 0.03 0.00 0.15 0.12 0.00 0.00 0.00 -0.04 11 15 0.16 -0.12 0.00 -0.04 0.03 0.00 0.00 0.00 0.02 12 6 -0.10 -0.03 0.11 0.03 0.01 -0.02 0.01 -0.02 0.02 13 1 -0.13 0.08 0.05 0.04 -0.01 -0.01 0.01 -0.03 0.03 14 1 -0.20 -0.20 0.32 0.07 0.06 -0.07 0.01 0.00 0.00 15 1 -0.22 0.14 0.08 0.07 -0.04 -0.01 0.01 -0.03 0.01 16 6 -0.10 -0.03 -0.11 0.03 0.01 0.02 -0.01 0.02 0.02 17 1 -0.20 -0.20 -0.32 0.07 0.06 0.07 -0.01 0.00 0.00 18 1 -0.13 0.08 -0.05 0.04 -0.01 0.01 -0.01 0.03 0.03 19 1 -0.22 0.14 -0.08 0.07 -0.04 0.01 -0.01 0.03 0.01 20 6 0.05 0.15 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 21 1 -0.12 0.19 0.00 0.03 -0.05 0.00 -0.03 0.00 0.00 22 1 0.25 0.34 0.00 -0.07 -0.09 0.00 0.00 0.00 -0.03 23 1 -0.12 0.19 0.00 0.03 -0.05 0.00 0.03 0.00 0.00 24 6 0.00 -0.02 0.03 0.00 -0.09 0.12 -0.03 0.00 -0.04 25 1 0.02 -0.04 0.10 0.10 -0.18 0.35 -0.02 -0.01 -0.01 26 1 -0.04 -0.04 0.01 -0.13 -0.16 0.05 -0.06 0.01 -0.06 27 1 -0.03 -0.04 0.02 -0.14 -0.15 0.05 -0.05 -0.01 -0.01 28 6 -0.03 0.02 0.00 -0.16 0.08 0.00 0.00 0.00 0.01 29 1 -0.05 -0.01 0.00 -0.23 -0.07 0.00 0.00 0.05 0.02 30 1 -0.05 -0.01 0.00 -0.23 -0.07 0.00 0.00 -0.05 0.02 31 1 -0.06 0.08 0.00 -0.30 0.32 0.00 0.00 0.00 0.05 32 6 0.00 -0.02 -0.03 0.00 -0.09 -0.12 0.03 0.00 -0.04 33 1 -0.04 -0.04 -0.01 -0.13 -0.16 -0.05 0.06 -0.01 -0.06 34 1 0.02 -0.04 -0.10 0.10 -0.18 -0.35 0.02 0.01 -0.01 35 1 -0.03 -0.04 -0.02 -0.14 -0.15 -0.05 0.05 0.01 -0.01 31 32 33 A A A Frequencies -- 399.9046 420.0945 428.3105 Red. masses -- 12.1559 17.5573 14.1583 Frc consts -- 1.1454 1.8256 1.5303 IR Inten -- 0.5888 42.7697 0.2590 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.02 0.00 2 6 0.00 0.00 -0.16 0.00 0.00 0.21 -0.05 -0.03 0.00 3 8 0.00 0.00 0.08 0.00 0.00 -0.07 -0.04 -0.04 0.00 4 6 -0.18 0.54 0.10 -0.01 0.25 -0.40 0.01 0.01 0.47 5 8 0.07 -0.21 0.09 0.00 -0.07 -0.42 0.01 -0.03 0.52 6 6 0.00 0.00 -0.32 0.00 0.00 0.24 0.04 -0.01 0.00 7 8 0.00 0.00 0.15 0.00 0.00 -0.09 0.02 -0.02 0.00 8 6 0.18 -0.54 0.10 0.01 -0.25 -0.40 0.01 0.01 -0.47 9 8 -0.07 0.21 0.09 0.01 0.07 -0.42 0.01 -0.03 -0.52 10 15 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 11 15 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.01 0.03 -0.04 0.00 0.01 -0.01 0.00 0.00 0.01 13 1 -0.02 0.07 -0.06 0.01 0.02 -0.02 -0.02 0.01 0.00 14 1 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.03 15 1 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 0.00 16 6 0.01 -0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 -0.01 17 1 0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 0.00 -0.03 18 1 0.02 -0.07 -0.06 -0.01 -0.02 -0.02 -0.02 0.01 0.00 19 1 0.01 -0.04 -0.02 0.01 -0.02 0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.05 0.02 0.03 0.02 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.04 0.00 0.00 0.02 0.01 0.01 0.00 23 1 -0.05 -0.02 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 24 6 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 25 1 -0.02 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 26 1 -0.04 -0.01 -0.03 -0.02 0.01 -0.03 0.01 0.01 0.00 27 1 -0.02 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.03 0.01 0.00 0.02 0.01 0.00 0.00 0.00 30 1 0.00 -0.03 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 32 6 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 33 1 0.04 0.01 -0.03 0.02 -0.01 -0.03 0.01 0.01 0.00 34 1 0.02 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 35 1 0.02 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 457.5091 472.4945 483.6644 Red. masses -- 14.6957 15.4337 12.5925 Frc consts -- 1.8123 2.0301 1.7356 IR Inten -- 1.7393 0.6389 5.1878 Atom AN X Y Z X Y Z X Y Z 1 42 -0.11 -0.01 0.00 -0.02 0.14 0.00 -0.09 -0.01 0.00 2 6 0.04 0.53 0.00 -0.37 -0.20 0.00 0.52 -0.26 0.00 3 8 0.41 0.27 0.00 -0.26 -0.36 0.00 -0.05 0.25 0.00 4 6 -0.12 -0.02 0.02 -0.03 0.21 -0.04 -0.26 -0.01 0.01 5 8 0.04 0.01 0.02 0.01 -0.07 -0.06 0.09 0.00 0.00 6 6 0.05 -0.49 0.00 0.43 -0.21 0.00 0.46 0.31 0.00 7 8 0.38 -0.19 0.00 0.34 -0.38 0.00 -0.04 -0.23 0.00 8 6 -0.12 -0.02 -0.02 -0.03 0.21 0.04 -0.26 -0.01 -0.01 9 8 0.04 0.01 -0.02 0.01 -0.07 0.06 0.09 0.00 0.00 10 15 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 11 15 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 12 6 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.02 0.00 15 1 0.01 -0.01 0.02 0.01 0.00 0.00 -0.03 0.05 -0.05 16 6 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 0.02 17 1 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 -0.02 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 19 1 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.03 0.05 0.05 20 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.04 0.02 0.00 21 1 -0.02 0.00 0.00 0.01 -0.01 0.00 0.07 0.01 -0.01 22 1 0.00 0.01 0.00 -0.02 -0.02 0.00 0.01 -0.01 0.00 23 1 -0.02 0.00 0.00 0.01 -0.01 0.00 0.07 0.01 0.01 24 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.02 25 1 0.00 -0.01 -0.01 0.01 -0.01 0.02 0.00 0.01 0.00 26 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.02 0.01 27 1 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.05 0.01 0.06 28 6 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 -0.05 0.00 29 1 0.00 0.03 0.00 -0.01 0.01 0.00 -0.03 -0.08 0.00 30 1 0.00 0.03 0.00 -0.01 0.01 0.00 -0.03 -0.08 0.00 31 1 0.01 0.00 0.00 -0.01 0.03 0.00 -0.04 0.02 0.00 32 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 -0.02 33 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.01 34 1 0.00 -0.01 0.01 0.01 -0.01 -0.02 0.00 0.01 0.00 35 1 -0.02 0.00 0.02 0.00 -0.01 0.00 0.05 0.01 -0.06 37 38 39 A A A Frequencies -- 543.6110 561.1390 590.0726 Red. masses -- 12.2487 12.3962 13.9050 Frc consts -- 2.1326 2.2997 2.8525 IR Inten -- 0.0003 1.9434 58.5297 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.15 2 6 0.00 0.00 0.61 0.36 -0.28 0.00 0.00 0.00 0.59 3 8 0.00 0.00 -0.19 -0.08 0.11 0.00 0.00 0.00 -0.17 4 6 0.31 0.01 -0.01 -0.03 0.49 0.01 -0.01 0.25 0.09 5 8 -0.08 0.00 0.00 0.01 -0.16 0.00 0.00 -0.07 0.09 6 6 0.00 0.00 -0.59 -0.34 -0.33 0.00 0.00 0.00 0.60 7 8 0.00 0.00 0.18 0.08 0.12 0.00 0.00 0.00 -0.18 8 6 -0.31 -0.01 -0.01 -0.03 0.49 -0.01 0.01 -0.25 0.09 9 8 0.08 0.00 0.00 0.01 -0.16 0.00 0.00 0.07 0.09 10 15 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 13 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.03 -0.06 0.05 14 1 -0.01 0.00 0.02 0.01 0.00 -0.01 0.02 0.00 -0.02 15 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.02 -0.05 0.02 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.03 17 1 0.01 0.00 0.02 0.01 0.00 0.01 -0.02 0.00 -0.02 18 1 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.03 0.06 0.05 19 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.05 0.02 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.01 22 1 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.00 0.00 23 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.02 0.01 -0.01 24 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.03 25 1 0.00 0.01 -0.02 -0.01 0.01 0.00 0.01 0.00 -0.02 26 1 0.02 0.01 0.01 0.00 0.00 0.00 0.06 0.02 0.04 27 1 0.01 0.01 0.01 0.00 0.01 -0.01 0.04 0.00 0.02 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 30 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 31 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 32 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 33 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.02 0.04 34 1 0.00 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.00 -0.02 35 1 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.04 0.00 0.02 40 41 42 A A A Frequencies -- 607.2828 632.7315 633.5081 Red. masses -- 13.8477 8.9423 5.5212 Frc consts -- 3.0089 2.1093 1.3055 IR Inten -- 58.0862 38.1022 17.9310 Atom AN X Y Z X Y Z X Y Z 1 42 -0.15 -0.01 0.00 -0.01 0.10 0.00 -0.01 -0.04 0.00 2 6 0.18 -0.05 0.00 0.22 -0.26 0.00 -0.08 0.10 0.00 3 8 0.02 0.10 0.00 -0.11 0.01 0.00 0.04 -0.01 0.00 4 6 0.62 0.04 -0.01 0.02 -0.28 -0.01 0.00 0.11 0.00 5 8 -0.19 -0.01 0.00 -0.01 0.08 0.00 0.00 -0.03 0.00 6 6 0.17 0.07 0.00 -0.19 -0.28 0.00 0.08 0.11 0.00 7 8 0.03 -0.09 0.00 0.11 0.02 0.00 -0.04 -0.01 0.00 8 6 0.62 0.04 0.01 0.02 -0.28 0.01 0.00 0.11 0.00 9 8 -0.19 -0.01 0.00 -0.01 0.08 0.00 0.00 -0.03 0.00 10 15 -0.01 0.00 0.00 0.10 0.09 0.00 0.09 0.07 0.00 11 15 -0.01 0.00 0.00 0.01 -0.01 0.00 0.11 -0.09 0.00 12 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.14 -0.19 13 1 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.05 0.16 -0.21 14 1 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.04 0.07 -0.05 15 1 -0.01 0.02 -0.02 0.01 0.00 0.00 -0.03 0.19 -0.18 16 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.14 0.19 17 1 -0.01 0.00 0.00 0.00 0.02 0.01 -0.04 0.07 0.05 18 1 -0.01 0.00 0.00 0.01 0.01 0.01 -0.05 0.16 0.21 19 1 -0.01 0.02 0.02 0.01 0.00 0.00 -0.03 0.19 0.18 20 6 0.05 0.03 0.00 -0.04 -0.02 0.00 -0.18 -0.10 0.00 21 1 0.08 0.01 -0.01 -0.05 -0.01 0.00 -0.21 -0.08 0.01 22 1 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.09 -0.01 0.00 23 1 0.08 0.01 0.01 -0.05 -0.01 0.00 -0.21 -0.08 -0.01 24 6 0.02 -0.01 0.03 -0.11 0.03 -0.16 -0.10 0.03 -0.14 25 1 0.00 0.01 0.01 -0.07 -0.01 -0.05 -0.06 -0.01 -0.04 26 1 0.02 0.01 0.03 -0.15 -0.01 -0.17 -0.12 -0.01 -0.15 27 1 0.05 0.01 0.04 -0.15 0.02 -0.16 -0.14 0.01 -0.14 28 6 0.01 -0.03 0.00 0.06 -0.24 0.00 0.05 -0.17 0.00 29 1 -0.01 -0.06 0.00 0.01 -0.30 0.02 0.02 -0.20 0.01 30 1 -0.01 -0.06 0.00 0.01 -0.30 -0.02 0.02 -0.20 -0.01 31 1 -0.02 0.01 0.00 -0.03 -0.09 0.00 0.00 -0.09 0.00 32 6 0.02 -0.01 -0.03 -0.11 0.03 0.16 -0.10 0.03 0.14 33 1 0.02 0.01 -0.03 -0.15 -0.01 0.17 -0.12 -0.01 0.15 34 1 0.00 0.01 -0.01 -0.07 -0.01 0.05 -0.06 -0.01 0.04 35 1 0.05 0.01 -0.04 -0.15 0.02 0.16 -0.14 0.01 0.14 43 44 45 A A A Frequencies -- 634.5010 690.7084 694.3738 Red. masses -- 5.3666 5.1858 5.1661 Frc consts -- 1.2730 1.4576 1.4676 IR Inten -- 39.7117 10.2234 4.5140 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 0.08 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 3 8 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.09 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 5 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.07 0.09 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 7 8 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 -0.01 0.09 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 9 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.10 0.08 0.00 -0.15 0.18 0.00 0.00 0.00 -0.04 11 15 -0.11 0.09 0.00 -0.01 -0.01 0.00 0.00 0.00 0.23 12 6 0.00 -0.12 0.17 0.00 0.00 -0.01 -0.02 0.22 -0.24 13 1 0.04 -0.15 0.19 0.00 0.01 -0.01 -0.01 0.04 -0.14 14 1 0.03 -0.06 0.05 0.00 0.01 -0.01 -0.04 0.21 -0.31 15 1 0.03 -0.16 0.16 0.00 0.00 0.00 0.00 0.20 -0.30 16 6 0.00 -0.12 -0.17 0.00 0.00 0.01 0.02 -0.22 -0.24 17 1 0.03 -0.06 -0.05 0.00 0.01 0.01 0.04 -0.21 -0.31 18 1 0.04 -0.15 -0.19 0.00 0.01 0.01 0.01 -0.04 -0.14 19 1 0.03 -0.16 -0.16 0.00 0.00 0.00 0.00 -0.20 -0.30 20 6 0.19 0.11 0.00 0.02 0.01 0.00 0.00 0.00 0.04 21 1 0.24 0.08 -0.02 0.02 0.01 0.00 -0.20 -0.09 -0.05 22 1 0.08 0.00 0.00 0.02 0.01 0.00 0.00 0.00 -0.08 23 1 0.24 0.08 0.02 0.02 0.01 0.00 0.20 0.09 -0.05 24 6 -0.11 0.03 -0.15 0.11 0.01 0.18 0.04 -0.01 0.04 25 1 -0.06 -0.02 -0.04 0.18 -0.06 0.14 0.03 0.00 0.05 26 1 -0.14 -0.01 -0.16 0.23 -0.07 0.26 0.01 0.00 0.02 27 1 -0.16 0.01 -0.16 0.00 -0.04 -0.05 0.03 -0.01 0.05 28 6 0.05 -0.18 0.00 0.05 -0.37 0.00 0.00 0.00 -0.01 29 1 0.02 -0.21 0.01 0.09 -0.26 0.02 0.00 0.03 0.01 30 1 0.02 -0.21 -0.01 0.09 -0.26 -0.02 0.00 -0.03 0.01 31 1 -0.01 -0.08 0.00 0.08 -0.43 0.00 0.00 0.00 0.02 32 6 -0.11 0.03 0.15 0.11 0.01 -0.18 -0.04 0.01 0.04 33 1 -0.14 -0.01 0.16 0.23 -0.07 -0.26 -0.01 0.00 0.02 34 1 -0.06 -0.02 0.04 0.18 -0.06 -0.14 -0.03 0.00 0.05 35 1 -0.16 0.01 0.16 0.00 -0.04 0.05 -0.03 0.01 0.05 46 47 48 A A A Frequencies -- 694.9089 697.0600 861.5093 Red. masses -- 5.1889 5.1804 1.1585 Frc consts -- 1.4763 1.4830 0.5066 IR Inten -- 7.6438 6.7342 0.0150 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 -0.01 0.01 0.00 0.00 0.00 0.23 0.00 0.00 0.00 11 15 0.15 0.18 0.00 0.00 0.00 0.04 0.00 0.00 0.00 12 6 0.04 -0.10 0.16 0.00 0.04 -0.04 0.02 0.03 0.02 13 1 -0.02 -0.22 0.25 0.00 0.00 -0.02 -0.03 -0.20 0.16 14 1 -0.02 -0.18 0.14 -0.01 0.03 -0.05 -0.06 -0.08 -0.06 15 1 -0.05 0.01 -0.07 0.00 0.03 -0.05 -0.04 0.10 -0.24 16 6 0.04 -0.10 -0.16 0.00 -0.03 -0.04 -0.02 -0.03 0.02 17 1 -0.02 -0.19 -0.14 0.01 -0.03 -0.05 0.06 0.08 -0.06 18 1 -0.02 -0.22 -0.25 0.00 0.00 -0.02 0.03 0.20 0.16 19 1 -0.05 0.00 0.07 0.00 -0.03 -0.05 0.04 -0.10 -0.24 20 6 -0.36 -0.15 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 21 1 -0.25 -0.16 0.02 -0.03 -0.02 -0.01 0.21 0.11 0.07 22 1 -0.40 -0.18 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 23 1 -0.25 -0.16 -0.02 0.03 0.02 -0.01 -0.22 -0.11 0.07 24 6 0.00 0.00 0.01 -0.22 0.04 -0.24 -0.03 0.04 0.02 25 1 0.01 0.00 0.01 -0.21 0.01 -0.31 0.07 -0.09 -0.06 26 1 0.01 -0.01 0.01 -0.05 0.00 -0.14 0.20 -0.10 0.18 27 1 0.00 0.00 -0.01 -0.20 0.05 -0.30 -0.13 -0.02 -0.26 28 6 0.00 -0.02 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 29 1 0.01 -0.02 0.00 0.04 -0.22 -0.05 -0.06 0.28 0.08 30 1 0.01 -0.02 0.00 -0.04 0.22 -0.05 0.06 -0.28 0.08 31 1 0.00 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.13 32 6 0.01 0.00 -0.01 0.22 -0.04 -0.24 0.03 -0.04 0.02 33 1 0.01 -0.01 -0.01 0.05 0.00 -0.14 -0.20 0.10 0.18 34 1 0.01 0.00 -0.01 0.21 -0.01 -0.31 -0.07 0.09 -0.06 35 1 0.00 0.00 0.01 0.20 -0.05 -0.30 0.13 0.02 -0.26 49 50 51 A A A Frequencies -- 862.6067 914.0607 914.5622 Red. masses -- 1.1576 1.2134 1.2118 Frc consts -- 0.5075 0.5973 0.5972 IR Inten -- 0.0000 3.4223 8.6393 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 0.01 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 12 6 -0.03 -0.04 -0.03 0.06 -0.04 -0.05 0.02 0.00 0.00 13 1 0.03 0.23 -0.18 -0.17 0.25 -0.20 -0.03 0.00 0.00 14 1 0.07 0.08 0.07 -0.04 -0.25 0.45 -0.02 -0.06 0.06 15 1 0.05 -0.11 0.27 -0.13 0.22 -0.05 -0.03 0.06 -0.06 16 6 0.03 0.04 -0.03 -0.06 0.04 -0.05 0.02 0.00 0.00 17 1 -0.07 -0.08 0.07 0.04 0.25 0.45 -0.02 -0.06 -0.07 18 1 -0.03 -0.23 -0.18 0.16 -0.25 -0.20 -0.03 0.00 0.00 19 1 -0.05 0.11 0.27 0.13 -0.22 -0.05 -0.03 0.06 0.06 20 6 0.00 0.00 0.05 0.00 0.00 -0.03 -0.01 0.03 0.00 21 1 -0.25 -0.13 -0.08 0.14 0.07 0.04 0.10 -0.01 -0.01 22 1 0.00 0.00 -0.13 0.00 0.00 0.08 -0.14 -0.10 0.00 23 1 0.25 0.13 -0.08 -0.14 -0.07 0.04 0.10 -0.01 0.01 24 6 -0.02 0.03 0.02 0.00 0.00 0.00 -0.01 -0.05 0.01 25 1 0.06 -0.08 -0.05 -0.02 0.01 -0.03 -0.16 0.11 -0.19 26 1 0.18 -0.08 0.16 0.02 0.01 0.01 0.03 0.10 0.01 27 1 -0.11 -0.01 -0.23 0.02 0.01 0.01 0.20 0.04 0.17 28 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.09 0.01 0.00 29 1 -0.06 0.24 0.07 0.00 -0.01 0.00 -0.14 -0.32 0.04 30 1 0.06 -0.24 0.07 0.00 0.01 0.00 -0.14 -0.32 -0.04 31 1 0.00 0.00 0.11 0.00 0.00 0.00 -0.22 0.54 0.00 32 6 0.02 -0.03 0.02 0.00 0.00 0.00 -0.01 -0.05 -0.01 33 1 -0.18 0.09 0.16 -0.02 -0.01 0.01 0.03 0.10 -0.01 34 1 -0.06 0.08 -0.05 0.02 -0.01 -0.03 -0.16 0.11 0.19 35 1 0.11 0.01 -0.23 -0.02 0.00 0.00 0.20 0.04 -0.17 52 53 54 A A A Frequencies -- 917.9332 921.3733 1008.7538 Red. masses -- 1.2127 1.2153 1.3382 Frc consts -- 0.6021 0.6079 0.8023 IR Inten -- 3.9182 4.2129 5.9425 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 -0.01 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.04 11 15 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 12 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 13 1 0.11 -0.01 0.01 -0.01 0.02 -0.02 -0.03 0.02 -0.01 14 1 0.07 0.20 -0.21 0.00 -0.02 0.03 -0.01 -0.05 0.07 15 1 0.10 -0.19 0.18 -0.01 0.02 0.00 -0.02 0.04 -0.04 16 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.02 17 1 0.07 0.20 0.21 0.00 0.02 0.03 0.04 0.07 0.00 18 1 0.11 -0.01 -0.01 0.01 -0.02 -0.02 0.03 0.10 0.09 19 1 0.10 -0.19 -0.18 0.01 -0.02 0.00 0.03 -0.08 -0.16 20 6 0.03 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.04 21 1 -0.33 0.05 0.04 0.01 0.00 0.00 -0.14 -0.09 -0.05 22 1 0.45 0.34 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.08 23 1 -0.33 0.05 -0.04 -0.01 0.00 0.00 0.17 0.09 -0.04 24 6 0.00 -0.01 0.00 0.05 0.05 -0.05 0.00 -0.06 -0.02 25 1 -0.05 0.03 -0.06 0.22 -0.09 0.45 -0.14 0.10 -0.10 26 1 0.01 0.03 0.00 -0.30 -0.09 -0.21 -0.07 0.10 -0.09 27 1 0.06 0.01 0.05 -0.23 -0.06 -0.03 0.17 0.02 0.22 28 6 0.03 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.11 29 1 -0.04 -0.10 0.01 -0.03 0.15 0.04 -0.12 0.42 0.11 30 1 -0.04 -0.10 -0.01 0.03 -0.15 0.04 0.11 -0.45 0.11 31 1 -0.07 0.17 0.00 0.00 0.00 0.08 -0.01 0.02 0.19 32 6 0.00 -0.01 0.00 -0.05 -0.05 -0.05 -0.01 0.07 -0.02 33 1 0.01 0.03 0.00 0.30 0.09 -0.21 0.12 -0.13 -0.13 34 1 -0.05 0.03 0.06 -0.22 0.09 0.45 0.16 -0.12 -0.09 35 1 0.06 0.01 -0.05 0.23 0.06 -0.03 -0.20 -0.02 0.28 55 56 57 A A A Frequencies -- 1008.7876 1010.7819 1011.4797 Red. masses -- 1.3381 1.3388 1.3419 Frc consts -- 0.8023 0.8059 0.8089 IR Inten -- 4.0784 25.3780 30.1123 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.01 -0.02 -0.01 0.00 0.00 -0.02 0.02 -0.04 0.00 11 15 0.02 0.03 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.00 12 6 -0.03 -0.07 -0.05 0.06 0.02 0.02 0.03 0.04 0.02 13 1 0.02 0.33 -0.29 -0.08 -0.12 0.11 -0.03 -0.16 0.14 14 1 0.08 0.05 0.19 -0.07 -0.17 0.09 -0.05 -0.07 -0.04 15 1 0.02 -0.11 0.35 -0.07 0.17 -0.26 -0.03 0.09 -0.20 16 6 -0.02 -0.07 0.05 -0.06 -0.02 0.02 0.03 0.04 -0.02 17 1 0.07 0.03 -0.20 0.06 0.17 0.09 -0.05 -0.07 0.04 18 1 0.01 0.31 0.28 0.08 0.12 0.11 -0.03 -0.15 -0.14 19 1 0.01 -0.09 -0.31 0.07 -0.17 -0.26 -0.03 0.09 0.20 20 6 -0.02 0.02 -0.01 0.00 0.00 0.11 0.02 -0.03 0.00 21 1 0.09 0.01 0.00 -0.40 -0.23 -0.12 -0.08 0.01 0.01 22 1 -0.12 -0.08 0.01 0.00 0.00 -0.21 0.13 0.09 0.00 23 1 0.04 -0.02 0.01 0.40 0.23 -0.12 -0.08 0.01 -0.01 24 6 -0.03 0.04 0.03 0.00 0.02 0.01 -0.05 0.06 0.04 25 1 0.07 -0.08 -0.03 0.06 -0.04 0.04 0.07 -0.11 -0.11 26 1 0.15 -0.09 0.15 0.04 -0.04 0.04 0.27 -0.13 0.26 27 1 -0.13 -0.01 -0.23 -0.07 -0.01 -0.10 -0.16 0.00 -0.34 28 6 0.03 0.01 0.02 0.00 0.00 0.04 0.04 0.02 0.00 29 1 -0.01 -0.15 -0.01 0.05 -0.17 -0.05 -0.05 -0.11 0.02 30 1 -0.05 0.01 -0.03 -0.04 0.17 -0.05 -0.05 -0.11 -0.02 31 1 -0.05 0.14 -0.04 0.00 0.00 -0.08 -0.07 0.22 0.00 32 6 -0.02 0.02 -0.02 0.00 -0.02 0.01 -0.05 0.06 -0.04 33 1 0.12 -0.05 -0.11 -0.04 0.04 0.04 0.27 -0.13 -0.26 34 1 0.02 -0.04 0.06 -0.06 0.04 0.03 0.07 -0.11 0.10 35 1 -0.06 0.00 0.14 0.07 0.01 -0.10 -0.16 0.00 0.34 58 59 60 A A A Frequencies -- 1018.9444 1026.9939 1363.8642 Red. masses -- 1.3859 1.3969 1.1712 Frc consts -- 0.8478 0.8681 1.2836 IR Inten -- 213.2582 130.7846 11.8128 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.04 0.02 0.00 0.04 0.03 0.00 0.00 0.00 0.00 11 15 0.04 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 12 6 -0.06 0.02 0.02 0.05 -0.02 -0.02 0.00 -0.02 0.02 13 1 0.12 -0.10 0.09 -0.10 0.10 -0.09 -0.01 0.09 -0.05 14 1 0.03 0.18 -0.26 -0.02 -0.15 0.23 0.04 0.06 -0.09 15 1 0.09 -0.16 0.08 -0.07 0.13 -0.05 -0.05 0.06 -0.08 16 6 -0.06 0.02 -0.02 0.05 -0.02 0.02 0.00 -0.02 -0.02 17 1 0.03 0.18 0.26 -0.02 -0.15 -0.23 0.04 0.06 0.09 18 1 0.12 -0.10 -0.09 -0.10 0.10 0.09 -0.01 0.09 0.05 19 1 0.09 -0.16 -0.08 -0.07 0.13 0.05 -0.05 0.06 0.08 20 6 -0.03 0.06 0.00 0.03 -0.05 0.00 -0.03 -0.01 0.00 21 1 0.20 -0.03 -0.03 -0.16 0.03 0.03 0.14 0.03 0.05 22 1 -0.28 -0.20 0.00 0.23 0.16 0.00 0.10 0.11 0.00 23 1 0.20 -0.03 0.03 -0.16 0.03 -0.03 0.14 0.03 -0.05 24 6 -0.05 -0.03 0.03 -0.04 -0.05 0.03 -0.02 0.00 -0.03 25 1 -0.13 0.03 -0.27 -0.17 0.07 -0.29 0.07 -0.07 0.14 26 1 0.20 0.04 0.16 0.16 0.08 0.11 0.14 -0.04 0.08 27 1 0.11 0.04 -0.03 0.18 0.04 0.06 0.10 0.05 0.14 28 6 -0.04 -0.01 0.00 -0.06 -0.01 0.00 -0.02 0.10 0.00 29 1 0.05 0.12 -0.02 0.08 0.17 -0.03 -0.01 -0.44 -0.15 30 1 0.05 0.12 0.02 0.08 0.17 0.03 -0.01 -0.44 0.15 31 1 0.07 -0.19 0.00 0.10 -0.29 0.00 0.25 -0.40 0.00 32 6 -0.05 -0.03 -0.03 -0.04 -0.05 -0.03 -0.02 0.00 0.03 33 1 0.20 0.04 -0.16 0.16 0.08 -0.11 0.14 -0.04 -0.08 34 1 -0.13 0.04 0.27 -0.17 0.07 0.29 0.07 -0.07 -0.14 35 1 0.12 0.04 0.03 0.18 0.04 -0.06 0.10 0.05 -0.14 61 62 63 A A A Frequencies -- 1366.2175 1367.8871 1369.9334 Red. masses -- 1.1701 1.1687 1.1694 Frc consts -- 1.2868 1.2884 1.2931 IR Inten -- 25.7734 22.6526 31.7069 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 15 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.05 -0.07 0.00 -0.03 0.04 0.00 0.00 0.00 13 1 0.03 -0.36 0.20 -0.01 0.21 -0.12 0.00 0.02 -0.01 14 1 -0.09 -0.16 0.35 0.06 0.10 -0.19 0.00 0.01 -0.02 15 1 0.15 -0.17 0.33 -0.09 0.10 -0.19 -0.01 0.01 -0.02 16 6 0.01 -0.05 -0.07 0.00 -0.03 -0.04 0.00 0.00 0.00 17 1 0.09 0.16 0.35 0.06 0.10 0.19 0.00 -0.01 -0.02 18 1 -0.03 0.36 0.20 -0.01 0.21 0.12 0.00 -0.02 -0.01 19 1 -0.15 0.17 0.33 -0.09 0.10 0.19 0.01 -0.01 -0.02 20 6 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.39 0.10 0.14 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.28 0.29 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.39 0.10 -0.14 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 0.07 25 1 -0.01 0.01 -0.02 -0.03 0.03 -0.06 -0.14 0.14 -0.34 26 1 -0.02 0.01 -0.01 -0.06 0.02 -0.04 -0.35 0.08 -0.20 27 1 -0.01 -0.01 -0.02 -0.04 -0.02 -0.07 -0.21 -0.10 -0.34 28 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 29 1 0.01 0.01 0.00 -0.02 0.18 0.07 0.01 0.00 0.00 30 1 -0.01 -0.01 0.00 -0.02 0.18 -0.07 -0.01 0.00 0.00 31 1 0.00 0.00 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 32 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 0.01 0.07 33 1 0.02 -0.01 -0.01 -0.06 0.02 0.04 0.35 -0.08 -0.20 34 1 0.01 -0.01 -0.02 -0.03 0.03 0.06 0.14 -0.14 -0.34 35 1 0.01 0.01 -0.02 -0.04 -0.02 0.07 0.21 0.10 -0.34 64 65 66 A A A Frequencies -- 1390.3067 1392.0379 1482.7588 Red. masses -- 1.1652 1.1651 1.0547 Frc consts -- 1.3270 1.3302 1.3663 IR Inten -- 21.0245 6.1868 0.0992 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 0.04 -0.05 0.00 -0.01 0.02 0.02 0.02 0.01 13 1 0.02 -0.26 0.15 0.00 0.11 -0.06 -0.18 0.12 -0.05 14 1 -0.07 -0.12 0.25 0.02 0.04 -0.10 -0.17 -0.22 -0.17 15 1 0.11 -0.12 0.23 -0.04 0.04 -0.10 0.13 -0.16 0.02 16 6 0.00 0.04 0.05 0.00 -0.01 -0.02 -0.02 -0.02 0.01 17 1 -0.07 -0.12 -0.25 0.02 0.04 0.10 0.17 0.22 -0.17 18 1 0.02 -0.26 -0.15 0.00 0.11 0.06 0.18 -0.12 -0.05 19 1 0.11 -0.12 -0.23 -0.04 0.04 0.10 -0.13 0.16 0.02 20 6 -0.06 -0.03 0.00 0.02 0.01 0.00 0.00 0.00 -0.04 21 1 0.32 0.08 0.11 -0.11 -0.03 -0.04 -0.23 0.13 0.04 22 1 0.23 0.25 0.00 -0.08 -0.09 0.00 0.00 0.00 0.41 23 1 0.32 0.08 -0.11 -0.11 -0.03 0.04 0.23 -0.13 0.04 24 6 -0.02 0.00 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 25 1 0.05 -0.05 0.11 0.12 -0.13 0.27 -0.12 0.15 0.13 26 1 0.11 -0.03 0.07 0.28 -0.07 0.16 0.12 0.11 0.03 27 1 0.07 0.04 0.12 0.17 0.09 0.28 -0.13 -0.06 -0.02 28 6 0.00 -0.02 0.00 0.01 -0.05 0.00 0.00 0.00 0.02 29 1 0.02 0.07 0.01 -0.01 0.25 0.10 0.10 0.11 -0.02 30 1 0.02 0.07 -0.01 -0.01 0.25 -0.10 -0.10 -0.11 -0.02 31 1 -0.05 0.08 0.00 -0.13 0.21 0.00 0.00 0.00 -0.23 32 6 -0.02 0.00 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 33 1 0.11 -0.03 -0.07 0.28 -0.07 -0.16 -0.12 -0.11 0.03 34 1 0.05 -0.05 -0.11 0.12 -0.13 -0.27 0.12 -0.15 0.13 35 1 0.07 0.04 -0.12 0.17 0.09 -0.28 0.13 0.06 -0.02 67 68 69 A A A Frequencies -- 1485.0041 1491.5201 1495.1537 Red. masses -- 1.0542 1.0537 1.0524 Frc consts -- 1.3697 1.3811 1.3861 IR Inten -- 0.7350 2.1541 0.9259 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 -0.02 0.00 0.00 0.00 -0.01 -0.01 13 1 -0.10 0.06 -0.02 0.27 0.00 -0.01 0.00 -0.09 0.05 14 1 -0.09 -0.12 -0.09 0.03 0.04 0.17 0.10 0.13 0.05 15 1 0.07 -0.08 0.02 0.02 -0.06 -0.16 -0.10 0.13 0.07 16 6 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 17 1 0.09 0.12 -0.09 0.03 0.04 -0.17 0.10 0.13 -0.05 18 1 0.10 -0.06 -0.02 0.27 0.00 0.01 0.00 -0.09 -0.05 19 1 -0.07 0.08 0.02 0.02 -0.06 0.16 -0.10 0.13 -0.07 20 6 0.00 0.00 -0.03 0.02 -0.03 0.00 -0.02 0.04 0.00 21 1 -0.18 0.09 0.03 -0.05 0.31 0.23 0.04 -0.34 -0.25 22 1 0.00 0.00 0.31 -0.14 -0.17 0.00 0.15 0.18 0.00 23 1 0.18 -0.09 0.03 -0.05 0.31 -0.23 0.04 -0.34 0.25 24 6 -0.02 0.03 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 25 1 0.21 -0.27 -0.22 0.03 -0.03 0.05 0.06 -0.07 0.05 26 1 -0.20 -0.20 -0.06 -0.01 0.12 -0.02 -0.03 0.15 -0.04 27 1 0.22 0.11 0.05 0.08 0.03 -0.10 0.13 0.04 -0.13 28 6 0.00 0.00 -0.02 0.03 0.01 0.00 0.03 0.01 0.00 29 1 -0.10 -0.09 0.02 -0.29 0.03 0.20 -0.29 0.04 0.21 30 1 0.10 0.09 0.02 -0.29 0.03 -0.20 -0.29 0.04 -0.21 31 1 0.00 0.00 0.21 0.12 -0.17 0.00 0.11 -0.16 0.00 32 6 0.02 -0.03 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 33 1 0.20 0.20 -0.06 -0.01 0.12 0.02 -0.03 0.16 0.04 34 1 -0.21 0.27 -0.22 0.03 -0.03 -0.05 0.06 -0.07 -0.06 35 1 -0.22 -0.11 0.05 0.08 0.03 0.10 0.14 0.05 0.14 70 71 72 A A A Frequencies -- 1495.3656 1496.4122 1498.3414 Red. masses -- 1.0525 1.0522 1.0512 Frc consts -- 1.3866 1.3881 1.3905 IR Inten -- 6.5888 2.8868 29.3829 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.03 0.00 0.00 -0.03 0.00 0.00 0.01 -0.02 -0.02 13 1 -0.31 -0.02 0.03 0.34 0.03 -0.03 -0.11 -0.16 0.08 14 1 -0.03 -0.04 -0.19 0.03 0.04 0.20 0.17 0.22 0.00 15 1 -0.02 0.06 0.21 0.03 -0.08 -0.23 -0.19 0.26 0.17 16 6 -0.03 0.00 0.00 0.03 0.00 0.00 -0.01 0.02 -0.02 17 1 0.03 0.04 -0.18 -0.03 -0.04 0.20 -0.17 -0.22 0.00 18 1 0.31 0.02 0.03 -0.34 -0.03 -0.03 0.11 0.16 0.08 19 1 0.03 -0.07 0.21 -0.03 0.08 -0.23 0.19 -0.26 0.17 20 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 21 1 0.14 -0.07 -0.02 -0.12 0.06 0.02 -0.23 0.12 0.03 22 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.39 23 1 -0.14 0.08 -0.03 0.12 -0.06 0.02 0.23 -0.12 0.03 24 6 0.02 0.02 -0.01 0.02 0.02 -0.01 0.01 0.00 -0.01 25 1 -0.05 0.06 -0.16 -0.06 0.08 -0.14 -0.08 0.10 0.03 26 1 -0.01 -0.33 0.05 0.01 -0.31 0.06 0.06 0.00 0.03 27 1 -0.19 -0.06 0.26 -0.20 -0.06 0.25 -0.11 -0.05 0.03 28 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 29 1 0.05 0.05 -0.01 0.04 0.03 -0.01 -0.12 -0.12 0.02 30 1 -0.04 -0.05 -0.01 -0.03 -0.03 -0.01 0.12 0.12 0.02 31 1 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 0.26 32 6 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 33 1 0.01 0.32 0.05 -0.01 0.31 0.06 -0.06 0.00 0.03 34 1 0.05 -0.06 -0.16 0.06 -0.08 -0.14 0.07 -0.10 0.03 35 1 0.19 0.06 0.25 0.20 0.06 0.25 0.11 0.05 0.03 73 74 75 A A A Frequencies -- 1499.0550 1501.6521 1505.1609 Red. masses -- 1.0491 1.0504 1.0515 Frc consts -- 1.3890 1.3955 1.4036 IR Inten -- 22.7571 8.1209 6.0657 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.00 0.02 0.01 13 1 0.02 -0.01 0.00 0.25 -0.17 0.07 0.01 0.08 -0.04 14 1 0.02 0.02 0.02 0.24 0.32 0.22 -0.11 -0.15 -0.03 15 1 -0.01 0.01 0.00 -0.20 0.23 -0.05 0.12 -0.15 -0.05 16 6 0.00 0.00 0.00 -0.02 -0.03 0.02 0.00 -0.02 0.01 17 1 0.02 0.02 -0.02 0.24 0.32 -0.22 0.11 0.15 -0.03 18 1 0.02 -0.01 0.00 0.25 -0.17 -0.07 -0.01 -0.08 -0.04 19 1 -0.01 0.01 0.00 -0.20 0.23 0.05 -0.12 0.15 -0.05 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 -0.03 -0.02 -0.01 0.01 0.00 0.08 -0.04 -0.01 22 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.14 23 1 0.00 -0.03 0.02 -0.01 0.01 0.00 -0.08 0.04 -0.01 24 6 0.02 -0.03 -0.02 0.01 0.01 0.00 0.01 -0.01 -0.01 25 1 -0.26 0.34 0.28 -0.02 0.03 -0.09 -0.10 0.14 0.06 26 1 0.27 0.22 0.09 -0.01 -0.17 0.03 0.09 0.01 0.04 27 1 -0.29 -0.14 -0.04 -0.09 -0.03 0.13 -0.15 -0.06 0.03 28 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.05 29 1 -0.02 -0.01 0.01 0.14 0.00 -0.10 -0.27 -0.28 0.05 30 1 -0.02 -0.01 -0.01 0.14 0.00 0.10 0.27 0.28 0.05 31 1 0.02 -0.02 0.00 -0.06 0.09 0.00 0.00 0.00 0.59 32 6 0.02 -0.03 0.02 0.01 0.01 0.00 -0.01 0.01 -0.01 33 1 0.27 0.22 -0.09 -0.01 -0.17 -0.03 -0.09 -0.01 0.04 34 1 -0.26 0.34 -0.28 -0.02 0.03 0.08 0.10 -0.14 0.06 35 1 -0.29 -0.14 0.04 -0.09 -0.03 -0.13 0.15 0.06 0.03 76 77 78 A A A Frequencies -- 1511.0639 1516.3486 1848.0259 Red. masses -- 1.0466 1.0467 13.2264 Frc consts -- 1.4080 1.4180 26.6139 IR Inten -- 14.0089 26.4555 1068.3208 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 0.34 0.39 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.27 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.45 -0.44 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.31 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 13 1 -0.20 -0.10 0.06 0.30 0.09 -0.06 0.00 0.00 0.00 14 1 0.09 0.12 -0.09 -0.04 -0.06 0.15 0.00 0.00 0.00 15 1 -0.12 0.18 0.18 0.09 -0.15 -0.25 0.00 0.00 0.00 16 6 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 17 1 0.09 0.12 0.09 -0.04 -0.06 -0.15 0.00 0.00 0.00 18 1 -0.20 -0.10 -0.06 0.30 0.09 0.06 0.00 0.00 0.00 19 1 -0.12 0.18 -0.18 0.09 -0.15 0.25 0.00 0.00 0.00 20 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 21 1 -0.02 0.19 0.14 0.02 -0.16 -0.12 -0.02 0.04 0.02 22 1 -0.09 -0.11 0.00 0.08 0.09 0.00 -0.03 -0.02 0.00 23 1 -0.02 0.19 -0.14 0.02 -0.16 0.12 -0.02 0.04 -0.02 24 6 -0.02 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 25 1 0.06 -0.07 0.16 0.05 -0.06 0.10 -0.01 0.01 -0.01 26 1 0.00 0.30 -0.05 -0.01 0.21 -0.04 0.00 0.01 0.00 27 1 0.18 0.06 -0.24 0.14 0.04 -0.17 -0.02 -0.01 -0.02 28 6 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 29 1 0.17 -0.01 -0.12 0.25 -0.04 -0.18 0.00 0.00 0.00 30 1 0.17 -0.01 0.12 0.25 -0.04 0.18 0.00 0.00 0.00 31 1 -0.08 0.11 0.00 -0.10 0.15 0.00 0.00 0.00 0.00 32 6 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 33 1 0.00 0.30 0.05 -0.01 0.21 0.04 0.00 0.01 0.00 34 1 0.06 -0.07 -0.16 0.05 -0.06 -0.10 -0.01 0.01 0.01 35 1 0.18 0.06 0.24 0.14 0.04 0.17 -0.02 -0.01 0.02 79 80 81 A A A Frequencies -- 1850.2601 1869.5243 1960.0271 Red. masses -- 13.2212 13.2058 13.1849 Frc consts -- 26.6678 27.1942 29.8435 IR Inten -- 1960.8417 666.6399 321.5040 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 0.34 0.39 0.00 -0.24 -0.28 0.00 3 8 0.00 0.00 0.00 -0.24 -0.27 0.00 0.16 0.19 0.00 4 6 0.01 -0.01 0.57 -0.01 0.01 -0.35 -0.01 0.01 -0.46 5 8 -0.01 0.01 -0.42 0.00 0.00 0.25 0.01 -0.01 0.31 6 6 0.00 0.00 0.00 -0.28 0.27 0.00 0.26 -0.24 0.00 7 8 0.00 0.00 0.00 0.19 -0.19 0.00 -0.17 0.16 0.00 8 6 -0.01 0.01 0.57 -0.01 0.01 0.35 -0.01 0.01 0.46 9 8 0.01 -0.01 -0.42 0.00 0.00 -0.25 0.01 -0.01 -0.31 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 14 1 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 15 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 18 1 0.04 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 19 1 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 -0.01 0.04 0.02 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.02 0.00 23 1 -0.01 0.00 0.00 -0.01 0.04 -0.02 0.00 -0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.00 -0.03 0.01 -0.01 -0.01 -0.01 0.01 -0.03 26 1 -0.03 -0.04 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.01 27 1 -0.02 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.03 0.04 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.01 34 1 0.01 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 0.03 35 1 0.02 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 82 83 84 A A A Frequencies -- 3054.3844 3056.3239 3056.6586 Red. masses -- 1.0322 1.0326 1.0327 Frc consts -- 5.6739 5.6832 5.6847 IR Inten -- 7.2536 11.5425 12.1038 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 0.01 0.01 -0.02 0.02 0.00 0.00 0.00 13 1 0.00 -0.06 -0.09 -0.01 -0.21 -0.31 0.00 -0.01 -0.01 14 1 -0.12 0.08 0.01 -0.39 0.26 0.05 -0.01 0.01 0.00 15 1 0.09 0.07 0.00 0.30 0.21 0.00 0.01 0.01 0.00 16 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 0.00 17 1 -0.12 0.08 -0.01 0.39 -0.26 0.05 0.01 -0.01 0.00 18 1 0.00 -0.06 0.09 0.01 0.21 -0.31 0.00 0.01 -0.01 19 1 0.10 0.07 0.00 -0.30 -0.21 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 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 25 1 0.05 0.04 -0.01 0.01 0.01 0.00 -0.35 -0.31 0.05 26 1 -0.03 0.01 0.04 -0.01 0.00 0.01 0.19 -0.06 -0.31 27 1 0.01 -0.04 0.00 0.00 -0.01 0.00 -0.12 0.34 0.00 28 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.27 -0.11 0.41 0.00 0.00 0.01 0.00 0.00 0.00 30 1 0.27 -0.11 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.54 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 33 1 -0.03 0.01 -0.04 0.01 0.00 0.01 -0.19 0.06 -0.31 34 1 0.05 0.04 0.01 -0.01 -0.01 0.00 0.36 0.31 0.05 35 1 0.01 -0.04 0.00 0.00 0.01 0.00 0.12 -0.35 0.00 85 86 87 A A A Frequencies -- 3056.9254 3057.2334 3057.7744 Red. masses -- 1.0328 1.0328 1.0328 Frc consts -- 5.6862 5.6875 5.6895 IR Inten -- 15.5568 48.7569 33.3359 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 0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 13 1 0.01 0.15 0.22 0.00 -0.03 -0.05 -0.01 -0.13 -0.19 14 1 0.28 -0.19 -0.04 -0.06 0.04 0.01 -0.24 0.16 0.03 15 1 -0.21 -0.15 0.00 0.04 0.03 0.00 0.18 0.13 0.00 16 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 17 1 0.28 -0.19 0.04 -0.06 0.04 -0.01 -0.24 0.16 -0.03 18 1 0.01 0.15 -0.22 0.00 -0.03 0.05 -0.01 -0.13 0.19 19 1 -0.21 -0.15 0.00 0.04 0.03 0.00 0.18 0.13 0.00 20 6 0.02 0.00 0.00 -0.03 0.00 0.00 0.03 0.01 0.00 21 1 -0.02 -0.13 0.19 0.02 0.17 -0.24 -0.03 -0.20 0.29 22 1 -0.22 0.23 0.00 0.27 -0.28 0.00 -0.32 0.34 0.00 23 1 -0.02 -0.13 -0.19 0.02 0.17 0.24 -0.03 -0.20 -0.29 24 6 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.01 25 1 0.18 0.16 -0.03 0.28 0.25 -0.04 0.11 0.10 -0.02 26 1 -0.10 0.03 0.16 -0.15 0.05 0.25 -0.06 0.02 0.10 27 1 0.06 -0.17 0.00 0.10 -0.27 0.00 0.04 -0.11 0.00 28 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 29 1 0.05 -0.02 0.07 -0.05 0.02 -0.07 -0.06 0.03 -0.10 30 1 0.05 -0.02 -0.07 -0.05 0.02 0.07 -0.06 0.03 0.10 31 1 -0.10 -0.05 0.00 0.10 0.05 0.00 0.13 0.07 0.00 32 6 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.01 0.00 0.01 33 1 -0.10 0.03 -0.16 -0.15 0.05 -0.25 -0.06 0.02 -0.10 34 1 0.18 0.16 0.03 0.28 0.25 0.04 0.11 0.10 0.02 35 1 0.06 -0.17 0.00 0.10 -0.27 0.00 0.04 -0.11 0.00 88 89 90 A A A Frequencies -- 3155.9384 3158.8102 3160.1018 Red. masses -- 1.1016 1.1018 1.1016 Frc consts -- 6.4642 6.4774 6.4813 IR Inten -- 19.0471 0.0625 9.1110 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 0.00 -0.06 0.02 0.03 -0.05 0.02 0.02 13 1 0.00 0.01 0.02 -0.03 -0.16 -0.26 -0.03 -0.16 -0.26 14 1 -0.08 0.06 0.01 0.42 -0.29 -0.04 0.37 -0.25 -0.04 15 1 -0.08 -0.06 0.00 0.28 0.22 0.00 0.22 0.17 0.00 16 6 0.01 0.00 0.00 0.06 -0.02 0.03 -0.05 0.02 -0.02 17 1 -0.08 0.06 -0.01 -0.42 0.29 -0.04 0.37 -0.25 0.04 18 1 0.00 0.01 -0.02 0.03 0.16 -0.26 -0.03 -0.16 0.26 19 1 -0.08 -0.06 0.00 -0.28 -0.22 0.00 0.22 0.17 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 21 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.03 0.12 -0.19 22 1 0.02 -0.02 0.00 0.00 0.00 0.00 -0.23 0.24 0.00 23 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.03 0.12 0.19 24 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.08 0.07 -0.01 -0.01 -0.01 0.00 0.04 0.04 0.00 26 1 0.04 -0.02 -0.07 0.00 0.00 0.01 0.02 -0.01 -0.04 27 1 -0.03 0.06 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 28 6 0.09 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 29 1 -0.21 0.11 -0.37 0.04 -0.02 0.06 -0.04 0.02 -0.06 30 1 -0.21 0.11 0.37 -0.04 0.02 0.06 -0.04 0.02 0.06 31 1 -0.62 -0.36 0.00 0.00 0.00 0.00 -0.10 -0.06 0.00 32 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.04 -0.02 0.07 0.00 0.00 0.01 0.02 -0.01 0.04 34 1 0.08 0.07 0.01 0.01 0.01 0.00 0.04 0.04 0.00 35 1 -0.03 0.06 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 91 92 93 A A A Frequencies -- 3160.2762 3162.2347 3163.3403 Red. masses -- 1.1020 1.1011 1.1010 Frc consts -- 6.4845 6.4874 6.4912 IR Inten -- 0.6855 41.5238 32.5367 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 13 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.08 -0.13 14 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.20 -0.14 -0.02 15 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.13 0.10 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 17 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.20 -0.14 0.02 18 1 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.08 0.13 19 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.13 0.10 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.08 0.00 21 1 0.00 0.00 0.00 0.01 0.04 -0.06 -0.05 -0.23 0.36 22 1 0.00 0.00 0.00 -0.07 0.07 0.00 0.44 -0.44 0.00 23 1 0.00 0.00 0.00 0.01 0.04 0.06 -0.05 -0.23 -0.36 24 6 -0.04 -0.04 0.03 0.04 0.04 -0.03 0.00 0.00 0.00 25 1 0.39 0.33 -0.04 -0.38 -0.32 0.04 -0.04 -0.04 0.00 26 1 0.18 -0.08 -0.32 -0.18 0.08 0.31 -0.02 0.01 0.03 27 1 -0.12 0.28 0.00 0.11 -0.26 0.00 0.01 -0.03 0.00 28 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 29 1 0.01 0.00 0.01 -0.05 0.03 -0.09 -0.02 0.01 -0.03 30 1 -0.01 0.00 0.01 -0.05 0.03 0.09 -0.02 0.01 0.03 31 1 0.00 0.00 0.00 -0.14 -0.09 0.00 -0.04 -0.03 0.00 32 6 0.04 0.04 0.03 0.04 0.04 0.03 0.00 0.00 0.00 33 1 -0.18 0.08 -0.32 -0.18 0.08 -0.31 -0.02 0.01 -0.03 34 1 -0.39 -0.33 -0.04 -0.38 -0.32 -0.04 -0.04 -0.04 0.00 35 1 0.12 -0.28 0.00 0.11 -0.25 0.00 0.01 -0.03 0.00 94 95 96 A A A Frequencies -- 3170.2776 3173.6265 3174.3138 Red. masses -- 1.1015 1.1010 1.1011 Frc consts -- 6.5225 6.5337 6.5369 IR Inten -- 9.9444 0.0809 14.2959 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 -0.03 -0.03 -0.02 -0.03 -0.04 -0.03 13 1 -0.01 -0.16 -0.25 0.01 0.19 0.32 0.01 0.26 0.42 14 1 0.05 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 15 1 -0.18 -0.13 0.01 0.30 0.22 -0.02 0.41 0.29 -0.02 16 6 -0.01 -0.03 0.02 0.03 0.03 -0.02 -0.03 -0.04 0.03 17 1 -0.05 0.02 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 18 1 0.01 0.16 -0.25 -0.01 -0.20 0.32 0.01 0.25 -0.41 19 1 0.18 0.13 0.01 -0.31 -0.22 -0.02 0.40 0.29 0.02 20 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 -0.03 0.04 0.01 0.06 -0.09 0.00 0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 1 0.00 0.03 0.04 -0.01 -0.06 -0.09 0.00 0.01 0.01 24 6 0.00 -0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 25 1 0.01 0.01 0.00 0.02 0.01 -0.01 -0.01 0.00 0.00 26 1 -0.03 0.01 0.05 -0.12 0.04 0.20 0.02 -0.01 -0.04 27 1 -0.03 0.08 0.00 -0.09 0.25 -0.01 0.02 -0.05 0.00 28 6 0.00 0.00 0.08 0.00 0.00 0.04 0.01 0.00 0.00 29 1 -0.31 0.15 -0.47 -0.15 0.07 -0.22 -0.02 0.01 -0.04 30 1 0.32 -0.15 -0.47 0.15 -0.07 -0.22 -0.02 0.01 0.04 31 1 0.00 0.00 0.02 0.00 0.00 0.01 -0.05 -0.03 0.00 32 6 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.01 0.00 33 1 0.03 -0.01 0.05 0.12 -0.04 0.20 0.02 -0.01 0.04 34 1 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 35 1 0.03 -0.08 0.00 0.09 -0.25 -0.01 0.02 -0.05 0.00 97 98 99 A A A Frequencies -- 3174.5048 3175.3419 3177.4059 Red. masses -- 1.1013 1.1015 1.1014 Frc consts -- 6.5391 6.5434 6.5516 IR Inten -- 6.4727 8.2648 5.5867 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 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.01 13 1 0.00 -0.09 -0.15 0.00 -0.02 -0.04 0.00 -0.05 -0.08 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 -0.11 0.01 -0.04 -0.03 0.00 -0.07 -0.05 0.00 16 6 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.09 -0.14 0.00 -0.02 0.04 0.00 0.05 -0.08 19 1 0.15 0.11 0.01 -0.04 -0.03 0.00 0.07 0.05 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.09 21 1 -0.01 -0.04 0.05 0.00 0.00 0.00 0.07 0.41 -0.55 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 23 1 0.01 0.04 0.05 0.00 0.00 0.00 -0.07 -0.41 -0.55 24 6 0.03 -0.04 -0.03 -0.03 0.05 0.03 0.00 0.00 0.00 25 1 0.03 0.01 -0.01 -0.04 -0.02 0.01 0.00 0.00 0.00 26 1 -0.20 0.06 0.35 0.23 -0.07 -0.39 0.00 0.00 0.00 27 1 -0.15 0.41 -0.02 0.19 -0.49 0.02 0.00 0.00 0.00 28 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.14 -0.07 0.21 0.01 0.00 0.01 0.01 -0.01 0.02 30 1 -0.14 0.07 0.21 0.01 0.00 -0.01 -0.01 0.01 0.02 31 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.03 0.04 -0.03 -0.03 0.05 -0.03 0.00 0.00 0.00 33 1 0.20 -0.06 0.34 0.23 -0.07 0.39 0.00 0.00 0.00 34 1 -0.03 -0.01 -0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 35 1 0.15 -0.41 -0.02 0.19 -0.50 -0.02 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 15 and mass 30.97376 Atom 11 has atomic number 15 and mass 30.97376 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Molecular mass: 361.97354 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 5144.710906124.340897152.13854 X 1.00000 0.00056 0.00001 Y -0.00056 1.00000 0.00004 Z -0.00001 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01684 0.01414 0.01211 Rotational constants (GHZ): 0.35080 0.29468 0.25234 1 imaginary frequencies ignored. Zero-point vibrational energy 693282.9 (Joules/Mol) 165.69858 (Kcal/Mol) Warning -- explicit consideration of 39 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.64 75.23 77.60 79.93 95.76 (Kelvin) 110.47 119.08 120.58 131.97 132.11 196.64 199.28 208.42 212.59 217.65 232.30 249.28 251.38 266.18 266.73 273.14 277.03 355.52 356.40 357.88 361.85 443.79 455.55 571.24 575.37 604.42 616.24 658.25 679.81 695.88 782.13 807.35 848.98 873.74 910.36 911.48 912.90 993.77 999.05 999.82 1002.91 1239.52 1241.10 1315.13 1315.85 1320.70 1325.65 1451.37 1451.42 1454.29 1455.29 1466.03 1477.61 1962.29 1965.68 1968.08 1971.03 2000.34 2002.83 2133.36 2136.59 2145.96 2151.19 2151.49 2153.00 2155.78 2156.80 2160.54 2165.59 2174.08 2181.68 2658.89 2662.11 2689.83 2820.04 4394.57 4397.36 4397.84 4398.23 4398.67 4399.45 4540.69 4544.82 4546.68 4546.93 4549.74 4551.34 4561.32 4566.14 4567.12 4567.40 4568.60 4571.57 Zero-point correction= 0.264057 (Hartree/Particle) Thermal correction to Energy= 0.289205 Thermal correction to Enthalpy= 0.290150 Thermal correction to Gibbs Free Energy= 0.208544 Sum of electronic and zero-point Energies= -773.096176 Sum of electronic and thermal Energies= -773.071028 Sum of electronic and thermal Enthalpies= -773.070083 Sum of electronic and thermal Free Energies= -773.151689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 181.479 85.777 171.753 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.553 Rotational 0.889 2.981 33.777 Vibrational 179.702 79.815 94.424 Vibration 1 0.594 1.983 5.634 Vibration 2 0.596 1.977 4.729 Vibration 3 0.596 1.976 4.668 Vibration 4 0.596 1.975 4.609 Vibration 5 0.598 1.970 4.253 Vibration 6 0.599 1.965 3.971 Vibration 7 0.600 1.961 3.824 Vibration 8 0.601 1.960 3.800 Vibration 9 0.602 1.955 3.623 Vibration 10 0.602 1.955 3.621 Vibration 11 0.614 1.917 2.850 Vibration 12 0.614 1.915 2.824 Vibration 13 0.616 1.908 2.739 Vibration 14 0.617 1.905 2.701 Vibration 15 0.619 1.901 2.656 Vibration 16 0.622 1.890 2.533 Vibration 17 0.627 1.875 2.400 Vibration 18 0.627 1.874 2.384 Vibration 19 0.631 1.860 2.277 Vibration 20 0.631 1.860 2.273 Vibration 21 0.633 1.854 2.229 Vibration 22 0.635 1.850 2.203 Vibration 23 0.661 1.768 1.751 Vibration 24 0.661 1.767 1.747 Vibration 25 0.662 1.765 1.739 Vibration 26 0.663 1.760 1.720 Vibration 27 0.698 1.658 1.371 Vibration 28 0.704 1.642 1.327 Vibration 29 0.764 1.476 0.974 Vibration 30 0.766 1.470 0.963 Vibration 31 0.783 1.427 0.892 Vibration 32 0.790 1.409 0.864 Vibration 33 0.816 1.344 0.773 Vibration 34 0.829 1.311 0.731 Vibration 35 0.840 1.286 0.700 Vibration 36 0.899 1.154 0.558 Vibration 37 0.917 1.115 0.522 Vibration 38 0.947 1.053 0.467 Vibration 39 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.119274D-95 -95.923453 -220.871914 Total V=0 0.342222D+26 25.534308 58.794917 Vib (Bot) 0.819977-111 -111.086198 -255.785424 Vib (Bot) 1 0.625226D+01 0.796037 1.832943 Vib (Bot) 2 0.395275D+01 0.596900 1.374413 Vib (Bot) 3 0.383124D+01 0.583340 1.343189 Vib (Bot) 4 0.371903D+01 0.570430 1.313463 Vib (Bot) 5 0.310020D+01 0.491390 1.131467 Vib (Bot) 6 0.268346D+01 0.428695 0.987106 Vib (Bot) 7 0.248729D+01 0.395726 0.911192 Vib (Bot) 8 0.245588D+01 0.390207 0.898485 Vib (Bot) 9 0.224087D+01 0.350417 0.806864 Vib (Bot) 10 0.223840D+01 0.349937 0.805760 Vib (Bot) 11 0.148911D+01 0.172928 0.398181 Vib (Bot) 12 0.146866D+01 0.166921 0.384349 Vib (Bot) 13 0.140183D+01 0.146694 0.337776 Vib (Bot) 14 0.137319D+01 0.137732 0.317140 Vib (Bot) 15 0.133990D+01 0.127072 0.292595 Vib (Bot) 16 0.125157D+01 0.097455 0.224398 Vib (Bot) 17 0.116188D+01 0.065162 0.150042 Vib (Bot) 18 0.115164D+01 0.061315 0.141184 Vib (Bot) 19 0.108374D+01 0.034925 0.080418 Vib (Bot) 20 0.108137D+01 0.033973 0.078225 Vib (Bot) 21 0.105429D+01 0.022961 0.052869 Vib (Bot) 22 0.103846D+01 0.016388 0.037736 Vib (Bot) 23 0.790924D+00 -0.101865 -0.234553 Vib (Bot) 24 0.788745D+00 -0.103064 -0.237313 Vib (Bot) 25 0.785105D+00 -0.105072 -0.241938 Vib (Bot) 26 0.775494D+00 -0.110422 -0.254256 Vib (Bot) 27 0.613596D+00 -0.212118 -0.488419 Vib (Bot) 28 0.594903D+00 -0.225554 -0.519357 Vib (Bot) 29 0.449895D+00 -0.346889 -0.798742 Vib (Bot) 30 0.445728D+00 -0.350930 -0.808045 Vib (Bot) 31 0.417946D+00 -0.378880 -0.872404 Vib (Bot) 32 0.407340D+00 -0.390043 -0.898106 Vib (Bot) 33 0.372535D+00 -0.428833 -0.987425 Vib (Bot) 34 0.356236D+00 -0.448263 -1.032163 Vib (Bot) 35 0.344702D+00 -0.462556 -1.065074 Vib (Bot) 36 0.290453D+00 -0.536924 -1.236314 Vib (Bot) 37 0.276669D+00 -0.558039 -1.284932 Vib (Bot) 38 0.255633D+00 -0.592382 -1.364011 Vib (Bot) 39 0.244038D+00 -0.612542 -1.410430 Vib (V=0) 0.235268D+11 10.371563 23.881407 Vib (V=0) 1 0.677222D+01 0.830731 1.912829 Vib (V=0) 2 0.448425D+01 0.651690 1.500572 Vib (V=0) 3 0.436373D+01 0.639858 1.473328 Vib (V=0) 4 0.425249D+01 0.628643 1.447505 Vib (V=0) 5 0.364026D+01 0.561133 1.292055 Vib (V=0) 6 0.322964D+01 0.509154 1.172371 Vib (V=0) 7 0.303704D+01 0.482451 1.110885 Vib (V=0) 8 0.300626D+01 0.478027 1.100697 Vib (V=0) 9 0.279598D+01 0.446533 1.028181 Vib (V=0) 10 0.279356D+01 0.446158 1.027317 Vib (V=0) 11 0.207081D+01 0.316141 0.727942 Vib (V=0) 12 0.205144D+01 0.312058 0.718541 Vib (V=0) 13 0.198833D+01 0.298488 0.687293 Vib (V=0) 14 0.196139D+01 0.292564 0.673654 Vib (V=0) 15 0.193015D+01 0.285591 0.657598 Vib (V=0) 16 0.184775D+01 0.266643 0.613968 Vib (V=0) 17 0.176490D+01 0.246720 0.568094 Vib (V=0) 18 0.175549D+01 0.244400 0.562751 Vib (V=0) 19 0.169352D+01 0.228791 0.526810 Vib (V=0) 20 0.169137D+01 0.228238 0.525537 Vib (V=0) 21 0.166685D+01 0.221896 0.510933 Vib (V=0) 22 0.165256D+01 0.218157 0.502325 Vib (V=0) 23 0.143571D+01 0.157068 0.361663 Vib (V=0) 24 0.143387D+01 0.156511 0.360379 Vib (V=0) 25 0.143080D+01 0.155579 0.358234 Vib (V=0) 26 0.142271D+01 0.153116 0.352562 Vib (V=0) 27 0.129152D+01 0.111100 0.255818 Vib (V=0) 28 0.127712D+01 0.106230 0.244605 Vib (V=0) 29 0.117261D+01 0.069154 0.159233 Vib (V=0) 30 0.116983D+01 0.068123 0.156859 Vib (V=0) 31 0.115167D+01 0.061329 0.141216 Vib (V=0) 32 0.114492D+01 0.058776 0.135338 Vib (V=0) 33 0.112352D+01 0.050582 0.116470 Vib (V=0) 34 0.111392D+01 0.046856 0.107890 Vib (V=0) 35 0.110731D+01 0.044267 0.101929 Vib (V=0) 36 0.107824D+01 0.032716 0.075331 Vib (V=0) 37 0.107144D+01 0.029969 0.069005 Vib (V=0) 38 0.106156D+01 0.025944 0.059739 Vib (V=0) 39 0.105638D+01 0.023819 0.054845 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270689D+09 8.432470 19.416481 Rotational 0.537371D+07 6.730275 15.497030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000129445 -0.000114957 0.000002331 2 6 -0.000067312 -0.000083340 -0.000000642 3 8 0.000098746 0.000081715 0.000000245 4 6 -0.000035556 0.000130030 -0.000104059 5 8 -0.000035024 -0.000024179 0.000108622 6 6 0.000161533 -0.000080869 -0.000000523 7 8 -0.000091790 0.000081331 0.000000075 8 6 -0.000035787 0.000130196 0.000104235 9 8 -0.000035031 -0.000023905 -0.000109202 10 15 0.000034624 -0.000213527 -0.000000749 11 15 0.000035723 -0.000094693 -0.000000476 12 6 0.000065742 0.000048721 -0.000075464 13 1 0.000008209 0.000001684 0.000028674 14 1 -0.000003660 -0.000039985 0.000062578 15 1 -0.000069705 0.000000351 -0.000022251 16 6 0.000066054 0.000048426 0.000074911 17 1 -0.000003871 -0.000040028 -0.000062714 18 1 0.000008154 0.000001449 -0.000028126 19 1 -0.000070012 0.000000853 0.000022651 20 6 -0.000009605 -0.000005989 0.000000510 21 1 0.000050325 -0.000022604 -0.000027799 22 1 -0.000001707 0.000044833 0.000000002 23 1 0.000050360 -0.000022902 0.000027399 24 6 -0.000025049 -0.000014520 0.000000277 25 1 0.000027214 -0.000001481 0.000019122 26 1 0.000013303 0.000020586 -0.000000312 27 1 -0.000024859 0.000016809 -0.000015450 28 6 -0.000005770 0.000045459 -0.000000211 29 1 0.000010847 0.000028736 0.000046995 30 1 0.000010584 0.000027287 -0.000047369 31 1 0.000012073 0.000052491 0.000000035 32 6 -0.000022891 -0.000014602 0.000000370 33 1 0.000012687 0.000021009 -0.000000318 34 1 0.000026354 -0.000001113 -0.000019233 35 1 -0.000025459 0.000016727 0.000015866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213527 RMS 0.000055603 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Mo -0.000129( 1) -0.000115( 36) 0.000002( 71) 2 C -0.000067( 2) -0.000083( 37) -0.000001( 72) 3 O 0.000099( 3) 0.000082( 38) 0.000000( 73) 4 C -0.000036( 4) 0.000130( 39) -0.000104( 74) 5 O -0.000035( 5) -0.000024( 40) 0.000109( 75) 6 C 0.000162( 6) -0.000081( 41) -0.000001( 76) 7 O -0.000092( 7) 0.000081( 42) 0.000000( 77) 8 C -0.000036( 8) 0.000130( 43) 0.000104( 78) 9 O -0.000035( 9) -0.000024( 44) -0.000109( 79) 10 P 0.000035( 10) -0.000214( 45) -0.000001( 80) 11 P 0.000036( 11) -0.000095( 46) 0.000000( 81) 12 C 0.000066( 12) 0.000049( 47) -0.000075( 82) 13 H 0.000008( 13) 0.000002( 48) 0.000029( 83) 14 H -0.000004( 14) -0.000040( 49) 0.000063( 84) 15 H -0.000070( 15) 0.000000( 50) -0.000022( 85) 16 C 0.000066( 16) 0.000048( 51) 0.000075( 86) 17 H -0.000004( 17) -0.000040( 52) -0.000063( 87) 18 H 0.000008( 18) 0.000001( 53) -0.000028( 88) 19 H -0.000070( 19) 0.000001( 54) 0.000023( 89) 20 C -0.000010( 20) -0.000006( 55) 0.000001( 90) 21 H 0.000050( 21) -0.000023( 56) -0.000028( 91) 22 H -0.000002( 22) 0.000045( 57) 0.000000( 92) 23 H 0.000050( 23) -0.000023( 58) 0.000027( 93) 24 C -0.000025( 24) -0.000015( 59) 0.000000( 94) 25 H 0.000027( 25) -0.000001( 60) 0.000019( 95) 26 H 0.000013( 26) 0.000021( 61) 0.000000( 96) 27 H -0.000025( 27) 0.000017( 62) -0.000015( 97) 28 C -0.000006( 28) 0.000045( 63) 0.000000( 98) 29 H 0.000011( 29) 0.000029( 64) 0.000047( 99) 30 H 0.000011( 30) 0.000027( 65) -0.000047( 100) 31 H 0.000012( 31) 0.000052( 66) 0.000000( 101) 32 C -0.000023( 32) -0.000015( 67) 0.000000( 102) 33 H 0.000013( 33) 0.000021( 68) 0.000000( 103) 34 H 0.000026( 34) -0.000001( 69) -0.000019( 104) 35 H -0.000025( 35) 0.000017( 70) 0.000016( 105) ------------------------------------------------------------------------ Internal Forces: Max 0.000213527 RMS 0.000055603 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 0.00013 0.00072 0.00076 0.00084 Eigenvalues --- 0.00092 0.00107 0.00120 0.00129 0.00134 Eigenvalues --- 0.00148 0.00166 0.00219 0.00237 0.00302 Eigenvalues --- 0.00321 0.00339 0.00374 0.00402 0.00407 Eigenvalues --- 0.00575 0.00639 0.00643 0.00681 0.00999 Eigenvalues --- 0.01082 0.01114 0.02263 0.02408 0.04191 Eigenvalues --- 0.04200 0.04605 0.04607 0.04661 0.04671 Eigenvalues --- 0.05072 0.05094 0.05881 0.05893 0.05923 Eigenvalues --- 0.05930 0.07484 0.07577 0.09849 0.10409 Eigenvalues --- 0.10708 0.10745 0.10763 0.10835 0.10879 Eigenvalues --- 0.10942 0.11086 0.11109 0.11506 0.11531 Eigenvalues --- 0.11581 0.11597 0.11801 0.13044 0.13084 Eigenvalues --- 0.13894 0.15005 0.15937 0.15958 0.16133 Eigenvalues --- 0.16181 0.18056 0.18171 0.29743 0.30737 Eigenvalues --- 0.31149 0.31183 0.31704 0.31825 0.47731 Eigenvalues --- 0.49164 0.51372 0.55212 0.55316 0.56862 Eigenvalues --- 0.57036 0.57188 0.57251 0.76798 0.77758 Eigenvalues --- 0.77976 0.81293 0.81867 0.82450 0.83193 Eigenvalues --- 0.84188 0.85313 0.85654 0.85767 0.85937 Eigenvalues --- 1.75757 1.76975 1.79687 1.96781 Eigenvalue 1 out of range, new value = 0.000000 Eigenvector: 1 X1 0.00001 Y1 0.00001 Z1 0.02423 X2 0.00000 Y2 0.00001 Z2 0.05348 X3 -0.00001 Y3 0.00003 Z3 0.07353 X4 0.00837 Y4 -0.05083 Z4 0.02308 X5 0.01123 Y5 -0.07966 Z5 0.02236 X6 -0.00001 Y6 0.00000 Z6 0.06423 X7 -0.00004 Y7 -0.00003 Z7 0.08900 X8 -0.00825 Y8 0.05080 Z8 0.02308 X9 -0.01099 Y9 0.07959 Z9 0.02236 X10 -0.00001 Y10 0.00005 Z10 0.00831 X11 -0.00001 Y11 -0.00001 Z11 -0.04200 X12 0.03359 Y12 -0.02572 Z12 -0.06637 X13 0.06724 Y13 -0.04150 Z13 -0.05823 X14 0.02541 Y14 -0.03236 Z14 -0.10407 X15 0.02841 Y15 -0.01752 Z15 -0.05113 X16 -0.03361 Y16 0.02568 Z16 -0.06637 X17 -0.02541 Y17 0.03233 Z17 -0.10407 X18 -0.06727 Y18 0.04145 Z18 -0.05823 X19 -0.02842 Y19 0.01747 Z19 -0.05111 X20 -0.00001 Y20 -0.00001 Z20 -0.06907 X21 -0.02069 Y21 0.01489 Z21 -0.06119 X22 -0.00001 Y22 -0.00002 Z22 -0.10004 X23 0.02067 Y23 -0.01492 Z23 -0.06119 X24 0.11528 Y24 -0.14538 Z24 -0.10106 X25 0.10259 Y25 -0.12924 Z25 -0.09126 X26 0.18527 Y26 -0.24626 Z26 -0.04017 X27 0.12476 Y27 -0.14568 Z27 -0.23815 X28 -0.00006 Y28 0.00020 Z28 0.22792 X29 -0.10398 Y29 0.09032 Z29 0.32265 X30 0.10379 Y30 -0.08975 Z30 0.32286 X31 -0.00002 Y31 0.00014 Z31 0.17329 X32 -0.11532 Y32 0.14526 Z32 -0.10141 X33 -0.18533 Y33 0.24688 Z33 -0.04059 X34 -0.10225 Y34 0.12866 Z34 -0.09137 X35 -0.12525 Y35 0.14520 Z35 -0.23895 Angle between quadratic step and forces= 82.71 degrees. Linear search not attempted -- first point. TrRot= -0.000739 0.001667 0.001868 -1.448186 -0.000565 1.448258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00130 -0.00013 0.00000 0.00051 -0.00013 -0.00143 Y1 -1.33349 -0.00011 0.00000 0.00248 0.00415 -1.32935 Z1 0.00003 0.00000 0.00000 0.00219 0.00480 0.00483 X2 -2.52009 -0.00007 0.00000 0.00645 0.00601 -2.51408 Y2 -4.10796 -0.00008 0.00000 -0.00279 -0.00130 -4.10926 Z2 -0.00005 0.00000 0.00000 0.00487 0.00887 0.00883 X3 -4.00080 0.00010 0.00000 0.01255 0.01223 -3.98857 Y3 -5.80378 0.00008 0.00000 -0.00796 -0.00657 -5.81035 Z3 -0.00011 0.00000 0.00000 0.00671 0.01157 0.01145 X4 -0.04003 -0.00004 0.00000 -0.00868 -0.00907 -0.04910 Y4 -1.25852 0.00013 0.00000 0.00517 0.00468 -1.25383 Z4 -3.83977 -0.00010 0.00000 0.00246 0.00503 -3.83475 X5 -0.08138 -0.00004 0.00000 -0.02146 -0.02170 -0.10307 Y5 -1.20190 -0.00002 0.00000 0.01004 0.00829 -1.19361 Z5 -6.08370 0.00011 0.00000 0.00290 0.00543 -6.07827 X6 2.72343 0.00016 0.00000 0.00345 0.00299 2.72643 Y6 -3.90054 -0.00008 0.00000 0.00481 0.00668 -3.89386 Z6 0.00024 0.00000 0.00000 0.00572 0.00996 0.01020 X7 4.35797 -0.00009 0.00000 0.00536 0.00501 4.36298 Y7 -5.45169 0.00008 0.00000 0.00704 0.00903 -5.44266 Z7 0.00037 0.00000 0.00000 0.00790 0.01312 0.01349 X8 -0.04046 -0.00004 0.00000 -0.01003 -0.01095 -0.05141 Y8 -1.25840 0.00013 0.00000 0.01434 0.01815 -1.24024 Z8 3.83983 0.00010 0.00000 0.00170 0.00426 3.84409 X9 -0.08208 -0.00004 0.00000 -0.02325 -0.02432 -0.10640 Y9 -1.20171 -0.00002 0.00000 0.02442 0.02949 -1.17222 Z9 6.08375 -0.00011 0.00000 0.00113 0.00365 6.08740 X10 3.66256 0.00003 0.00000 0.00493 0.00404 3.66661 Y10 2.07577 -0.00021 0.00000 -0.00234 -0.00041 2.07536 Z10 0.00002 0.00000 0.00000 0.00066 0.00162 0.00163 X11 -3.73946 0.00004 0.00000 0.00109 0.00021 -3.73925 Y11 2.00478 -0.00009 0.00000 -0.00076 0.00064 2.00542 Z11 -0.00010 0.00000 0.00000 -0.00371 -0.00323 -0.00333 X12 -4.00347 0.00007 0.00000 -0.00142 -0.00227 -4.00574 Y12 4.25463 0.00005 0.00000 -0.00276 -0.00294 4.25170 Z12 -2.76838 -0.00008 0.00000 -0.00523 -0.00602 -2.77440 X13 -4.08817 0.00001 0.00000 0.00716 0.00651 -4.08166 Y13 3.16931 0.00000 0.00000 -0.00335 -0.00452 3.16479 Z13 -4.52731 0.00003 0.00000 -0.00514 -0.00533 -4.53264 X14 -5.70688 0.00000 0.00000 -0.00740 -0.00834 -5.71522 Y14 5.42297 -0.00004 0.00000 -0.01117 -0.01138 5.41158 Z14 -2.60372 0.00006 0.00000 -0.00789 -0.00945 -2.61317 X15 -2.34252 -0.00007 0.00000 -0.00738 -0.00832 -2.35084 Y15 5.48555 0.00000 0.00000 0.00533 0.00523 5.49078 Z15 -2.83508 -0.00002 0.00000 -0.00186 -0.00323 -2.83832 X16 -4.00305 0.00007 0.00000 -0.00772 -0.00896 -4.01201 Y16 4.25519 0.00005 0.00000 0.00142 0.00435 4.25953 Z16 2.76777 0.00007 0.00000 -0.00624 -0.00704 2.76073 X17 -5.70640 0.00000 0.00000 -0.01228 -0.01359 -5.71999 Y17 5.42359 -0.00004 0.00000 -0.00586 -0.00315 5.42044 Z17 2.60308 -0.00006 0.00000 -0.01027 -0.01184 2.59124 X18 -4.08762 0.00001 0.00000 -0.00523 -0.00651 -4.09413 Y18 3.17020 0.00000 0.00000 0.00339 0.00730 3.17750 Z18 4.52692 -0.00003 0.00000 -0.00504 -0.00523 4.52169 X19 -2.34201 -0.00007 0.00000 -0.01282 -0.01415 -2.35616 Y19 5.48601 0.00000 0.00000 0.00811 0.01120 5.49721 Z19 2.83407 0.00002 0.00000 -0.00658 -0.00796 2.82611 X20 -6.99983 -0.00001 0.00000 0.00523 0.00445 -6.99538 Y20 0.54666 -0.00001 0.00000 -0.00918 -0.00802 0.53864 Z20 0.00030 0.00000 0.00000 -0.00641 -0.00533 -0.00503 X21 -7.22066 0.00005 0.00000 0.00775 0.00694 -7.21372 Y21 -0.64538 -0.00002 0.00000 -0.00908 -0.00699 -0.65237 Z21 1.67564 -0.00003 0.00000 -0.00607 -0.00433 1.67131 X22 -8.46186 0.00000 0.00000 0.00082 -0.00006 -8.46192 Y22 2.01523 0.00004 0.00000 -0.01348 -0.01243 2.00280 Z22 0.00027 0.00000 0.00000 -0.00917 -0.00901 -0.00873 X23 -7.22093 0.00005 0.00000 0.01164 0.01107 -7.20986 Y23 -0.64571 -0.00002 0.00000 -0.01152 -0.01131 -0.65702 Z23 -1.67476 0.00003 0.00000 -0.00554 -0.00380 -1.67856 X24 5.90494 -0.00003 0.00000 0.01387 0.01282 5.91776 Y24 1.77385 -0.00001 0.00000 -0.02034 -0.01670 1.75715 Z24 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NY Job cpu time: 0 days 1 hours 8 minutes 4.6 seconds. File lengths (MBytes): RWF= 200 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 8 10:10:27 2009.