Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83597/Gau-13141.inp" -scrdir="/home/scan-user-1/run/83597/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13142. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5771096.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------- P opt i ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.70306 0.68546 0.01248 H -3.08711 1.70905 0.01926 H -3.08492 0.16763 -0.87145 H -3.05477 0.16716 0.90856 C -0.26235 -0.9997 -0.02651 C -0.26634 1.57108 1.45336 H 0.83076 -0.9962 -0.04635 H -0.60057 -1.52464 0.87089 H -0.63289 -1.52795 -0.90908 H -0.60647 1.05928 2.35761 H 0.82678 1.58706 1.44295 H -0.63747 2.59938 1.46519 C -0.31662 1.5669 -1.51224 H -0.68536 1.0515 -2.40314 H -0.68964 2.59459 -1.51544 H 0.77622 1.5847 -1.53788 P -0.88697 0.70593 -0.01831 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703064 0.685456 0.012484 2 1 0 -3.087110 1.709052 0.019265 3 1 0 -3.084918 0.167629 -0.871445 4 1 0 -3.054773 0.167155 0.908556 5 6 0 -0.262348 -0.999702 -0.026509 6 6 0 -0.266339 1.571079 1.453361 7 1 0 0.830762 -0.996198 -0.046352 8 1 0 -0.600574 -1.524643 0.870888 9 1 0 -0.632886 -1.527950 -0.909085 10 1 0 -0.606466 1.059285 2.357607 11 1 0 0.826784 1.587064 1.442949 12 1 0 -0.637474 2.599382 1.465193 13 6 0 -0.316620 1.566898 -1.512244 14 1 0 -0.685357 1.051502 -2.403143 15 1 0 -0.689644 2.594585 -1.515442 16 1 0 0.776224 1.584702 -1.537881 17 15 0 -0.886974 0.705926 -0.018308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093292 1.780267 0.000000 4 H 1.093289 1.780261 1.780256 0.000000 5 C 2.966205 3.913914 3.169145 3.167576 0.000000 6 C 2.966157 3.167400 3.913922 3.169098 2.966301 7 H 3.913994 4.761555 4.167472 4.166848 1.093295 8 H 3.168889 4.167122 3.474403 2.981056 1.093288 9 H 3.167663 4.166921 2.981420 3.470264 1.093291 10 H 3.167819 3.470394 4.167079 2.981586 3.168888 11 H 3.913943 4.166572 4.761577 4.167517 3.168102 12 H 3.168618 2.980623 4.166927 3.474033 3.913988 13 C 2.965948 3.168807 3.167340 3.913698 2.966107 14 H 3.168656 3.474024 2.980808 4.166959 3.167769 15 H 3.167521 2.981164 3.470185 4.166776 3.913873 16 H 3.913785 4.167195 4.166611 4.761410 3.168915 17 P 1.816466 2.418320 2.418380 2.418409 1.816423 6 7 8 9 10 6 C 0.000000 7 H 3.169177 0.000000 8 H 3.167725 1.780254 0.000000 9 H 3.914012 1.780262 1.780269 0.000000 10 H 1.093289 3.474140 2.981115 4.167224 0.000000 11 H 1.093289 2.981824 3.470925 4.167254 1.780268 12 H 1.093293 4.167575 4.166790 4.761521 1.780243 13 C 2.966035 3.167774 3.913767 3.168897 3.913749 14 H 3.913842 3.470757 4.166891 2.981364 4.761409 15 H 3.168682 4.166964 4.761359 4.167276 4.167083 16 H 3.167752 2.981389 4.167225 3.474130 4.166860 17 P 1.816449 2.418394 2.418291 2.418315 2.418371 11 12 13 14 15 11 H 0.000000 12 H 1.780262 0.000000 13 C 3.168745 3.167666 0.000000 14 H 4.167231 4.166803 1.093298 0.000000 15 H 3.473720 2.981096 1.093296 1.780207 0.000000 16 H 2.981260 3.470817 1.093290 1.780224 1.780206 17 P 2.418396 2.418306 1.816156 2.418162 2.418137 16 17 16 H 0.000000 17 P 2.418176 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3092290 3.3090585 3.3088508 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6813762633 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827011119 A.U. after 11 cycles NFock= 11 Conv=0.61D-09 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96980 -0.99275 Alpha occ. eigenvalues -- -0.89088 -0.89085 -0.89084 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53931 -0.53927 -0.53926 Alpha virt. eigenvalues -- -0.11006 -0.11004 -0.11001 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00637 0.00637 0.00639 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43577 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69736 0.69737 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71617 0.71618 0.71629 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81613 0.81614 0.81620 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50571 1.50578 Alpha virt. eigenvalues -- 1.50585 1.75112 1.85231 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93272 1.93273 1.93273 1.96535 Alpha virt. eigenvalues -- 1.96536 1.96547 2.14680 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19107 2.19108 2.19112 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47507 2.47508 2.47514 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67387 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00654 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22459 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25158 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27342 4.27343 4.27345 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 1 1 C 1S 0.00000 -0.09949 -0.28062 0.80349 0.50168 2 2S 0.00007 -0.00495 -0.01406 0.04058 0.02554 3 2PX 0.00009 -0.00005 -0.00014 0.00035 0.00019 4 2PY 0.00000 0.00005 -0.00001 0.00002 -0.00001 5 2PZ 0.00000 0.00001 -0.00004 -0.00003 0.00002 6 3S 0.00069 0.00110 0.00375 -0.01297 -0.00950 7 3PX -0.00007 -0.00030 -0.00026 -0.00131 -0.00214 8 3PY 0.00000 -0.00019 0.00002 -0.00007 0.00003 9 3PZ 0.00000 -0.00003 0.00016 0.00012 -0.00004 10 4XX -0.00018 0.00089 0.00256 -0.00749 -0.00477 11 4YY 0.00002 0.00090 0.00253 -0.00720 -0.00447 12 4ZZ 0.00002 0.00090 0.00253 -0.00720 -0.00447 13 4XY 0.00000 0.00005 -0.00001 0.00001 -0.00002 14 4XZ 0.00000 0.00001 -0.00004 -0.00002 0.00003 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00007 0.00000 0.00006 -0.00010 0.00000 17 2S -0.00033 0.00021 -0.00087 0.00176 0.00039 18 3PX -0.00003 0.00007 -0.00001 -0.00001 -0.00006 19 3PY 0.00003 -0.00004 -0.00005 0.00017 0.00014 20 3PZ 0.00000 0.00000 -0.00003 -0.00002 0.00001 21 3 H 1S -0.00007 0.00005 0.00004 -0.00010 0.00000 22 2S -0.00033 -0.00072 -0.00036 0.00179 0.00044 23 3PX -0.00003 -0.00005 0.00005 0.00000 -0.00005 24 3PY -0.00001 0.00002 0.00005 -0.00007 -0.00008 25 3PZ -0.00002 -0.00001 0.00006 -0.00016 -0.00011 26 4 H 1S -0.00007 0.00004 0.00008 -0.00008 -0.00002 27 2S -0.00033 -0.00056 -0.00119 0.00127 0.00083 28 3PX -0.00003 -0.00003 -0.00005 -0.00006 0.00000 29 3PY -0.00001 0.00003 0.00000 -0.00010 -0.00006 30 3PZ 0.00002 0.00001 -0.00004 0.00017 0.00010 31 5 C 1S 0.00000 0.94243 0.22978 0.07264 0.19916 32 2S 0.00007 0.04759 0.01168 0.00372 0.01028 33 2PX -0.00003 -0.00014 -0.00006 0.00003 -0.00002 34 2PY 0.00008 0.00038 0.00007 0.00004 0.00005 35 2PZ 0.00000 0.00001 -0.00004 -0.00003 0.00002 36 3S 0.00069 -0.01519 -0.00423 -0.00154 -0.00477 37 3PX 0.00002 0.00051 0.00040 0.00000 0.00061 38 3PY -0.00007 -0.00144 -0.00077 -0.00049 -0.00167 39 3PZ 0.00000 -0.00004 0.00015 0.00010 -0.00008 40 4XX 0.00000 -0.00849 -0.00205 -0.00068 -0.00178 41 4YY -0.00016 -0.00874 -0.00218 -0.00067 -0.00193 42 4ZZ 0.00002 -0.00845 -0.00205 -0.00064 -0.00175 43 4XY 0.00008 0.00013 0.00002 0.00006 0.00008 44 4XZ 0.00000 0.00000 0.00001 0.00001 -0.00001 45 4YZ 0.00000 0.00001 -0.00004 -0.00003 0.00002 46 6 C 1S 0.00000 -0.28571 0.90599 0.11585 0.26465 47 2S 0.00007 -0.01434 0.04578 0.00590 0.01359 48 2PX -0.00003 0.00002 -0.00014 0.00003 -0.00003 49 2PY -0.00004 0.00010 -0.00017 -0.00001 -0.00006 50 2PZ -0.00007 0.00010 -0.00032 -0.00006 -0.00006 51 3S 0.00069 0.00402 -0.01480 -0.00221 -0.00580 52 3PX 0.00002 0.00012 0.00061 0.00001 0.00063 53 3PY 0.00003 -0.00010 0.00073 0.00019 0.00096 54 3PZ 0.00006 0.00012 0.00135 0.00051 0.00146 55 4XX 0.00000 0.00259 -0.00815 -0.00107 -0.00237 56 4YY -0.00002 0.00255 -0.00821 -0.00106 -0.00237 57 4ZZ -0.00011 0.00263 -0.00834 -0.00104 -0.00250 58 4XY -0.00004 0.00001 -0.00006 -0.00004 -0.00004 59 4XZ -0.00007 0.00004 -0.00010 -0.00005 -0.00008 60 4YZ -0.00009 0.00000 -0.00016 -0.00003 -0.00009 61 7 H 1S -0.00007 -0.00011 0.00001 -0.00002 0.00004 62 2S -0.00033 0.00193 -0.00003 0.00055 -0.00011 63 3PX 0.00003 0.00021 0.00009 -0.00002 0.00007 64 3PY -0.00002 0.00005 -0.00003 0.00005 -0.00001 65 3PZ 0.00000 0.00000 -0.00003 -0.00002 0.00001 66 8 H 1S -0.00007 -0.00011 0.00001 0.00003 0.00002 67 2S -0.00033 0.00195 0.00004 -0.00049 0.00011 68 3PX 0.00000 -0.00009 -0.00004 0.00002 -0.00002 69 3PY -0.00003 -0.00005 -0.00006 -0.00007 -0.00001 70 3PZ 0.00002 0.00019 0.00005 0.00005 0.00005 71 9 H 1S -0.00007 -0.00011 -0.00004 0.00000 0.00004 72 2S -0.00033 0.00179 0.00087 0.00003 -0.00029 73 3PX 0.00000 -0.00009 -0.00004 0.00002 -0.00002 74 3PY -0.00003 -0.00007 0.00005 0.00000 -0.00006 75 3PZ -0.00002 -0.00019 -0.00003 -0.00004 -0.00006 76 10 H 1S -0.00007 0.00007 -0.00009 0.00003 0.00001 77 2S -0.00033 -0.00101 0.00167 -0.00038 0.00026 78 3PX 0.00000 0.00001 -0.00009 0.00002 -0.00003 79 3PY 0.00000 0.00006 -0.00012 -0.00001 -0.00005 80 3PZ 0.00004 0.00000 0.00015 0.00009 0.00004 81 11 H 1S -0.00007 0.00007 -0.00009 -0.00003 0.00003 82 2S -0.00033 -0.00103 0.00160 0.00065 0.00005 83 3PX 0.00003 -0.00003 0.00022 -0.00001 0.00009 84 3PY 0.00001 0.00005 0.00000 -0.00002 -0.00001 85 3PZ 0.00001 0.00003 -0.00003 -0.00006 0.00001 86 12 H 1S -0.00007 0.00003 -0.00011 0.00000 0.00004 87 2S -0.00033 -0.00024 0.00198 0.00010 -0.00018 88 3PX 0.00000 0.00002 -0.00010 0.00002 -0.00003 89 3PY 0.00004 -0.00010 0.00016 0.00004 0.00010 90 3PZ 0.00001 -0.00003 -0.00006 -0.00002 0.00003 91 13 C 1S 0.00000 -0.07862 -0.18310 -0.56709 0.79032 92 2S 0.00007 -0.00390 -0.00914 -0.02854 0.04010 93 2PX -0.00003 0.00000 0.00000 0.00011 -0.00009 94 2PY -0.00004 0.00006 0.00003 0.00012 -0.00015 95 2PZ 0.00007 -0.00002 -0.00010 -0.00020 0.00026 96 3S 0.00069 0.00078 0.00223 0.00847 -0.01402 97 3PX 0.00002 0.00017 0.00025 -0.00020 0.00073 98 3PY 0.00003 -0.00001 0.00024 -0.00011 0.00119 99 3PZ -0.00006 -0.00034 -0.00022 0.00021 -0.00204 100 4XX 0.00000 0.00072 0.00168 0.00510 -0.00710 101 4YY -0.00002 0.00068 0.00167 0.00514 -0.00714 102 4ZZ -0.00012 0.00073 0.00163 0.00521 -0.00732 103 4XY -0.00004 -0.00001 0.00002 0.00001 -0.00007 104 4XZ 0.00006 -0.00002 -0.00002 -0.00002 0.00012 105 4YZ 0.00009 0.00003 0.00000 -0.00007 0.00017 106 14 H 1S -0.00007 0.00005 0.00002 0.00010 -0.00004 107 2S -0.00033 -0.00067 -0.00013 -0.00151 0.00113 108 3PX 0.00000 -0.00001 0.00000 0.00007 -0.00007 109 3PY -0.00001 0.00004 0.00002 0.00007 -0.00012 110 3PZ -0.00004 -0.00004 0.00007 0.00005 -0.00015 111 15 H 1S -0.00007 0.00000 0.00005 0.00010 -0.00004 112 2S -0.00033 0.00026 -0.00064 -0.00155 0.00108 113 3PX 0.00000 0.00000 -0.00001 0.00007 -0.00007 114 3PY 0.00004 -0.00006 -0.00003 -0.00008 0.00019 115 3PZ -0.00001 0.00005 -0.00003 -0.00004 0.00002 116 16 H 1S -0.00007 0.00004 0.00007 0.00007 -0.00005 117 2S -0.00033 -0.00053 -0.00102 -0.00099 0.00131 118 3PX 0.00003 0.00001 0.00001 -0.00014 0.00019 119 3PY 0.00001 0.00004 0.00002 0.00000 -0.00002 120 3PZ -0.00002 -0.00001 -0.00006 0.00000 0.00003 121 17 P 1S 0.99624 0.00000 -0.00001 0.00000 -0.00001 122 2S 0.01418 -0.00008 -0.00011 -0.00007 -0.00030 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.02733 -0.00027 -0.00038 -0.00024 -0.00098 127 3PX 0.00000 0.00013 0.00027 -0.00040 -0.00004 128 3PY 0.00000 -0.00047 0.00006 -0.00013 0.00014 129 3PZ 0.00000 -0.00008 0.00039 0.00025 -0.00019 130 4S 0.00415 0.00382 0.00536 0.00339 0.01402 131 4PX 0.00000 0.00069 0.00141 -0.00211 -0.00022 132 4PY 0.00000 -0.00244 0.00030 -0.00067 0.00071 133 4PZ 0.00000 -0.00040 0.00203 0.00132 -0.00099 134 5XX 0.00946 -0.00006 -0.00010 -0.00001 -0.00019 135 5YY 0.00946 -0.00002 -0.00007 -0.00006 -0.00021 136 5ZZ 0.00946 -0.00008 -0.00006 -0.00007 -0.00019 137 5XY 0.00000 -0.00003 0.00000 -0.00001 0.00001 138 5XZ 0.00000 0.00000 0.00002 0.00001 -0.00001 139 5YZ 0.00000 -0.00001 0.00003 0.00002 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96980 -0.99275 1 1 C 1S -0.00007 0.00011 -0.00003 -0.00001 -0.07888 2 2S 0.00007 -0.00117 0.00030 0.00011 0.14678 3 2PX -0.00052 0.00081 -0.00021 -0.00008 0.04679 4 2PY -0.00001 -0.00003 -0.00019 0.00013 0.00053 5 2PZ 0.00001 -0.00006 -0.00012 -0.00019 -0.00080 6 3S -0.00138 0.00489 -0.00127 -0.00044 0.13653 7 3PX 0.00130 0.00085 -0.00022 -0.00008 0.02164 8 3PY 0.00001 -0.00004 -0.00024 0.00017 0.00024 9 3PZ -0.00002 -0.00008 -0.00015 -0.00024 -0.00037 10 4XX 0.00000 0.00071 -0.00019 -0.00008 0.00480 11 4YY -0.00016 0.00005 -0.00010 0.00005 -0.00465 12 4ZZ -0.00016 0.00008 0.00006 -0.00005 -0.00465 13 4XY 0.00000 -0.00005 -0.00030 0.00021 0.00012 14 4XZ 0.00000 -0.00009 -0.00020 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0.00015 0.00052 0.00003 0.00001 0.00001 134 5XX -0.00002 -0.00007 0.00000 0.00000 -0.00002 135 5YY 0.00003 -0.00009 -0.00001 -0.00001 0.00000 136 5ZZ -0.00011 0.00020 0.00008 -0.00001 -0.00001 137 5XY -0.00002 0.00003 0.00000 0.00000 0.00001 138 5XZ -0.00006 -0.00002 -0.00001 -0.00001 0.00012 139 5YZ 0.00000 -0.00003 0.00000 0.00012 0.00009 106 107 108 109 110 106 14 H 1S 0.20911 107 2S 0.08934 0.09545 108 3PX 0.00000 0.00000 0.00017 109 3PY 0.00000 0.00000 0.00000 0.00022 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 111 15 H 1S -0.00032 -0.00390 0.00000 0.00009 0.00000 112 2S -0.00390 -0.00885 0.00000 0.00027 -0.00005 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00005 0.00005 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00016 0.00000 0.00000 0.00000 116 16 H 1S -0.00032 -0.00390 0.00009 0.00000 0.00000 117 2S -0.00390 -0.00885 0.00027 0.00000 -0.00006 118 3PX 0.00004 0.00002 0.00000 0.00000 0.00000 119 3PY 0.00001 0.00004 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00016 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00000 0.00001 0.00002 127 3PX -0.00004 -0.00014 0.00000 0.00000 0.00000 128 3PY -0.00009 -0.00037 0.00000 0.00000 0.00001 129 3PZ -0.00117 -0.00990 0.00001 0.00002 0.00018 130 4S -0.00215 -0.00430 0.00000 0.00001 -0.00003 131 4PX -0.00039 -0.00060 0.00002 0.00000 -0.00001 132 4PY -0.00097 -0.00150 0.00000 0.00000 -0.00002 133 4PZ 0.00138 0.00145 0.00001 0.00002 0.00008 134 5XX -0.00001 -0.00021 0.00000 0.00000 0.00000 135 5YY -0.00001 -0.00032 0.00000 0.00000 0.00000 136 5ZZ 0.00026 0.00147 0.00000 0.00000 0.00002 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ -0.00001 -0.00010 0.00000 0.00000 0.00000 139 5YZ -0.00003 -0.00023 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.20911 112 2S 0.08934 0.09545 113 3PX 0.00000 0.00000 0.00017 114 3PY 0.00000 0.00000 0.00000 0.00047 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 116 16 H 1S -0.00032 -0.00390 0.00009 0.00001 0.00000 117 2S -0.00390 -0.00885 0.00027 -0.00006 0.00000 118 3PX 0.00004 0.00002 0.00000 0.00000 0.00000 119 3PY 0.00005 0.00019 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00012 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00000 0.00000 0.00003 127 3PX -0.00003 -0.00013 0.00000 0.00000 0.00000 128 3PY -0.00055 -0.00577 0.00000 0.00004 0.00008 129 3PZ -0.00071 -0.00450 0.00001 0.00004 0.00005 130 4S -0.00215 -0.00430 0.00000 -0.00005 0.00003 131 4PX -0.00039 -0.00059 0.00002 -0.00001 0.00000 132 4PY 0.00361 0.00508 0.00000 0.00003 0.00009 133 4PZ -0.00320 -0.00514 0.00001 -0.00005 0.00001 134 5XX -0.00001 -0.00021 0.00000 0.00000 0.00000 135 5YY 0.00017 0.00161 0.00000 0.00000 0.00000 136 5ZZ -0.00006 -0.00088 0.00000 0.00000 0.00000 137 5XY -0.00001 -0.00005 0.00000 0.00000 0.00000 138 5XZ -0.00001 -0.00005 0.00000 0.00000 0.00000 139 5YZ 0.00011 0.00019 0.00000 0.00001 0.00001 116 117 118 119 120 116 16 H 1S 0.20911 117 2S 0.08934 0.09545 118 3PX 0.00000 0.00000 0.00050 119 3PY 0.00000 0.00000 0.00000 0.00014 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00012 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00012 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00000 0.00001 0.00003 127 3PX -0.00033 -0.00425 0.00001 0.00002 0.00006 128 3PY -0.00024 -0.00154 0.00000 0.00000 0.00003 129 3PZ -0.00072 -0.00461 0.00001 0.00003 0.00006 130 4S -0.00215 -0.00431 -0.00005 0.00001 0.00003 131 4PX 0.00420 0.00608 0.00002 0.00002 0.00007 132 4PY -0.00104 -0.00168 -0.00002 0.00001 0.00003 133 4PZ -0.00314 -0.00505 -0.00006 0.00003 0.00001 134 5XX 0.00012 0.00150 0.00000 0.00000 0.00000 135 5YY -0.00001 -0.00032 0.00000 0.00000 0.00000 136 5ZZ -0.00006 -0.00086 0.00000 0.00000 0.00000 137 5XY 0.00004 0.00011 0.00000 0.00000 0.00000 138 5XZ 0.00012 0.00033 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00016 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.14821 2.28869 123 2PX 0.00000 0.00000 2.04479 124 2PY 0.00000 0.00000 0.00000 2.04480 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04480 126 3S -0.00004 -0.07692 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.04118 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04118 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04118 130 4S 0.00143 -0.03920 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00410 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00410 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00410 134 5XX 0.00007 -0.00546 0.00000 0.00000 0.00000 135 5YY 0.00007 -0.00546 0.00000 0.00000 0.00000 136 5ZZ 0.00007 -0.00546 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.91172 127 3PX 0.00000 0.51056 128 3PY 0.00000 0.00000 0.51056 129 3PZ 0.00000 0.00000 0.00000 0.51056 130 4S 0.19953 0.00000 0.00000 0.00000 0.08832 131 4PX 0.00000 0.05784 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05783 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05782 0.00000 134 5XX -0.00854 0.00000 0.00000 0.00000 -0.00120 135 5YY -0.00854 0.00000 0.00000 0.00000 -0.00120 136 5ZZ -0.00853 0.00000 0.00000 0.00000 -0.00120 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04358 132 4PY 0.00000 0.04360 133 4PZ 0.00000 0.00000 0.04359 134 5XX 0.00000 0.00000 0.00000 0.01661 135 5YY 0.00000 0.00000 0.00000 -0.00226 0.01389 136 5ZZ 0.00000 0.00000 0.00000 -0.00231 -0.00140 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.01406 137 5XY 0.00000 0.00893 138 5XZ 0.00000 0.00000 0.00872 139 5YZ 0.00000 0.00000 0.00000 0.01234 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68069 3 2PX 0.65791 4 2PY 0.73837 5 2PZ 0.73837 6 3S 0.69087 7 3PX 0.27992 8 3PY 0.37218 9 3PZ 0.37219 10 4XX -0.00469 11 4YY -0.00849 12 4ZZ -0.00842 13 4XY 0.00225 14 4XZ 0.00211 15 4YZ 0.00576 16 2 H 1S 0.51538 17 2S 0.27859 18 3PX 0.00351 19 3PY 0.00707 20 3PZ 0.00224 21 3 H 1S 0.51537 22 2S 0.27859 23 3PX 0.00351 24 3PY 0.00348 25 3PZ 0.00584 26 4 H 1S 0.51537 27 2S 0.27859 28 3PX 0.00339 29 3PY 0.00348 30 3PZ 0.00596 31 5 C 1S 1.99197 32 2S 0.68069 33 2PX 0.72888 34 2PY 0.66740 35 2PZ 0.73839 36 3S 0.69086 37 3PX 0.36129 38 3PY 0.29080 39 3PZ 0.37219 40 4XX -0.00721 41 4YY -0.00632 42 4ZZ -0.00842 43 4XY 0.00260 44 4XZ 0.00332 45 4YZ 0.00455 46 6 C 1S 1.99197 47 2S 0.68069 48 2PX 0.72900 49 2PY 0.72012 50 2PZ 0.68554 51 3S 0.69087 52 3PX 0.36143 53 3PY 0.35126 54 3PZ 0.31161 55 4XX -0.00721 56 4YY -0.00818 57 4ZZ -0.00705 58 4XY 0.00323 59 4XZ 0.00268 60 4YZ 0.00505 61 7 H 1S 0.51537 62 2S 0.27859 63 3PX 0.00800 64 3PY 0.00259 65 3PZ 0.00224 66 8 H 1S 0.51537 67 2S 0.27858 68 3PX 0.00275 69 3PY 0.00411 70 3PZ 0.00596 71 9 H 1S 0.51537 72 2S 0.27858 73 3PX 0.00285 74 3PY 0.00413 75 3PZ 0.00584 76 10 H 1S 0.51537 77 2S 0.27858 78 3PX 0.00276 79 3PY 0.00342 80 3PZ 0.00665 81 11 H 1S 0.51537 82 2S 0.27859 83 3PX 0.00800 84 3PY 0.00233 85 3PZ 0.00250 86 12 H 1S 0.51537 87 2S 0.27859 88 3PX 0.00286 89 3PY 0.00746 90 3PZ 0.00251 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.73047 94 2PY 0.72032 95 2PZ 0.68399 96 3S 0.69079 97 3PX 0.36312 98 3PY 0.35145 99 3PZ 0.30969 100 4XX -0.00724 101 4YY -0.00819 102 4ZZ -0.00698 103 4XY 0.00325 104 4XZ 0.00264 105 4YZ 0.00505 106 14 H 1S 0.51537 107 2S 0.27858 108 3PX 0.00285 109 3PY 0.00343 110 3PZ 0.00655 111 15 H 1S 0.51537 112 2S 0.27858 113 3PX 0.00286 114 3PY 0.00746 115 3PZ 0.00251 116 16 H 1S 0.51537 117 2S 0.27858 118 3PX 0.00797 119 3PY 0.00233 120 3PZ 0.00252 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21062 127 3PX 0.79623 128 3PY 0.79625 129 3PZ 0.79626 130 4S 0.14936 131 4PX 0.13207 132 4PY 0.13208 133 4PZ 0.13205 134 5XX 0.02476 135 5YY 0.01837 136 5ZZ 0.01875 137 5XY 0.03391 138 5XZ 0.03315 139 5YZ 0.04597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135745 0.377511 0.377512 0.377518 -0.032265 -0.032267 2 H 0.377511 0.484071 -0.016361 -0.016360 0.001668 -0.001799 3 H 0.377512 -0.016361 0.484066 -0.016361 -0.001791 0.001668 4 H 0.377518 -0.016360 -0.016361 0.484054 -0.001797 -0.001790 5 C -0.032265 0.001668 -0.001791 -0.001797 5.135728 -0.032259 6 C -0.032267 -0.001799 0.001668 -0.001790 -0.032259 5.135736 7 H 0.001668 -0.000029 0.000005 0.000006 0.377514 -0.001792 8 H -0.001793 0.000006 -0.000137 0.000785 0.377516 -0.001797 9 H -0.001797 0.000006 0.000785 -0.000138 0.377512 0.001668 10 H -0.001795 -0.000138 0.000006 0.000784 -0.001793 0.377518 11 H 0.001668 0.000006 -0.000029 0.000005 -0.001795 0.377516 12 H -0.001795 0.000786 0.000006 -0.000137 0.001668 0.377509 13 C -0.032276 -0.001792 -0.001798 0.001669 -0.032268 -0.032271 14 H -0.001795 -0.000137 0.000786 0.000006 -0.001798 0.001669 15 H -0.001798 0.000785 -0.000138 0.000006 0.001669 -0.001795 16 H 0.001669 0.000005 0.000006 -0.000029 -0.001794 -0.001797 17 P 0.345293 -0.021434 -0.021434 -0.021436 0.345284 0.345288 7 8 9 10 11 12 1 C 0.001668 -0.001793 -0.001797 -0.001795 0.001668 -0.001795 2 H -0.000029 0.000006 0.000006 -0.000138 0.000006 0.000786 3 H 0.000005 -0.000137 0.000785 0.000006 -0.000029 0.000006 4 H 0.000006 0.000785 -0.000138 0.000784 0.000005 -0.000137 5 C 0.377514 0.377516 0.377512 -0.001793 -0.001795 0.001668 6 C -0.001792 -0.001797 0.001668 0.377518 0.377516 0.377509 7 H 0.484054 -0.016360 -0.016361 -0.000137 0.000784 0.000006 8 H -0.016360 0.484053 -0.016359 0.000785 -0.000138 0.000006 9 H -0.016361 -0.016359 0.484058 0.000006 0.000006 -0.000029 10 H -0.000137 0.000785 0.000006 0.484052 -0.016359 -0.016362 11 H 0.000784 -0.000138 0.000006 -0.016359 0.484057 -0.016362 12 H 0.000006 0.000006 -0.000029 -0.016362 -0.016362 0.484069 13 C -0.001796 0.001669 -0.001793 0.001668 -0.001793 -0.001797 14 H -0.000138 0.000006 0.000785 -0.000029 0.000006 0.000006 15 H 0.000006 -0.000029 0.000005 0.000006 -0.000137 0.000785 16 H 0.000785 0.000006 -0.000137 0.000006 0.000785 -0.000138 17 P -0.021434 -0.021435 -0.021432 -0.021434 -0.021437 -0.021430 13 14 15 16 17 1 C -0.032276 -0.001795 -0.001798 0.001669 0.345293 2 H -0.001792 -0.000137 0.000785 0.000005 -0.021434 3 H -0.001798 0.000786 -0.000138 0.000006 -0.021434 4 H 0.001669 0.000006 0.000006 -0.000029 -0.021436 5 C -0.032268 -0.001798 0.001669 -0.001794 0.345284 6 C -0.032271 0.001669 -0.001795 -0.001797 0.345288 7 H -0.001796 -0.000138 0.000006 0.000785 -0.021434 8 H 0.001669 0.000006 -0.000029 0.000006 -0.021435 9 H -0.001793 0.000785 0.000005 -0.000137 -0.021432 10 H 0.001668 -0.000029 0.000006 0.000006 -0.021434 11 H -0.001793 0.000006 -0.000137 0.000785 -0.021437 12 H -0.001797 0.000006 0.000785 -0.000138 -0.021430 13 C 5.135758 0.377514 0.377512 0.377518 0.345301 14 H 0.377514 0.484043 -0.016360 -0.016357 -0.021434 15 H 0.377512 -0.016360 0.484047 -0.016359 -0.021432 16 H 0.377518 -0.016357 -0.016359 0.484042 -0.021439 17 P 0.345301 -0.021434 -0.021432 -0.021439 13.150636 Mulliken charges: 1 1 C -0.511001 2 H 0.193207 3 H 0.193210 4 H 0.193214 5 C -0.511000 6 C -0.511004 7 H 0.193220 8 H 0.193218 9 H 0.193217 10 H 0.193218 11 H 0.193216 12 H 0.193211 13 C -0.511026 14 H 0.193230 15 H 0.193230 16 H 0.193230 17 P 0.725409 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068630 5 C 0.068656 6 C 0.068641 13 C 0.068664 17 P 0.725409 Electronic spatial extent (au): = 832.6465 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2604 Y= 3.3909 Z= -0.0881 Tot= 5.4458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4858 YY= -28.8697 ZZ= -31.2621 XY= -3.0078 XZ= 0.0781 YZ= -0.0623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7201 YY= 0.3362 ZZ= -2.0563 XY= -3.0078 XZ= 0.0781 YZ= -0.0623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 77.5639 YYY= -66.1018 ZZZ= 1.6459 XYY= 26.7730 XXY= -19.4543 XXZ= 0.5775 XZZ= 28.8568 YZZ= -20.4361 YYZ= 0.5143 XYZ= 0.0834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.6163 YYYY= -332.0482 ZZZZ= -235.0707 XXXY= 55.0786 XXXZ= -1.8983 YYYX= 55.3972 YYYZ= 1.2709 ZZZX= -1.3392 ZZZY= 0.7819 XXYY= -122.5867 XXZZ= -109.0075 YYZZ= -91.5013 XXYZ= 0.5411 YYXZ= -0.3529 ZZXY= 24.4484 N-N= 2.626813762633D+02 E-N=-1.693579900537D+03 KE= 4.978543066119D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342844 106.043707 2 O -10.376118 15.881688 3 O -10.376115 15.881734 4 O -10.376111 15.881677 5 O -10.376107 15.882269 6 O -6.808263 15.682454 7 O -4.969805 14.704873 8 O -4.969805 14.704870 9 O -4.969805 14.704864 10 O -0.992754 1.499411 11 O -0.890876 1.374230 12 O -0.890854 1.374156 13 O -0.890842 1.374155 14 O -0.733001 1.627669 15 O -0.633758 1.029710 16 O -0.633753 1.029717 17 O -0.633747 1.029782 18 O -0.602266 0.965647 19 O -0.602266 0.965646 20 O -0.578766 1.048142 21 O -0.578763 1.048136 22 O -0.578762 1.048146 23 O -0.539315 1.381505 24 O -0.539275 1.381475 25 O -0.539264 1.381490 26 V -0.110058 1.504290 27 V -0.110038 1.504207 28 V -0.110012 1.503969 29 V -0.101535 0.893002 30 V -0.050977 2.726516 31 V -0.041282 0.829341 32 V -0.041280 0.829341 33 V -0.038246 0.863013 34 V -0.038238 0.862964 35 V -0.038233 0.862937 36 V 0.006374 1.143527 37 V 0.006375 1.143598 38 V 0.006385 1.143593 39 V 0.025566 1.012220 40 V 0.025571 1.012225 41 V 0.025574 1.012225 42 V 0.197221 1.952100 43 V 0.197225 1.952072 44 V 0.197234 1.952017 45 V 0.247608 1.735058 46 V 0.247608 1.735059 47 V 0.296742 1.650478 48 V 0.435773 1.925036 49 V 0.435793 1.925077 50 V 0.435805 1.925111 51 V 0.467377 1.878526 52 V 0.467382 1.878494 53 V 0.467384 1.878488 54 V 0.474044 1.859479 55 V 0.569660 1.890946 56 V 0.569661 1.890945 57 V 0.576871 1.779490 58 V 0.576896 1.779493 59 V 0.576934 1.779508 60 V 0.685459 2.264878 61 V 0.685472 2.264911 62 V 0.685482 2.265037 63 V 0.697362 2.477533 64 V 0.697366 2.477487 65 V 0.697379 2.477527 66 V 0.711065 2.552099 67 V 0.716171 2.657910 68 V 0.716184 2.657787 69 V 0.716289 2.658052 70 V 0.741098 2.422219 71 V 0.741100 2.422219 72 V 0.816133 2.752644 73 V 0.816142 2.752606 74 V 0.816200 2.753054 75 V 1.095662 2.254633 76 V 1.095703 2.254689 77 V 1.095738 2.254744 78 V 1.228249 2.454561 79 V 1.228252 2.454558 80 V 1.228255 2.454545 81 V 1.238406 2.314765 82 V 1.307243 2.554044 83 V 1.307244 2.554046 84 V 1.505706 2.729261 85 V 1.505780 2.729336 86 V 1.505848 2.729422 87 V 1.751116 3.728110 88 V 1.852311 2.841544 89 V 1.852315 2.841546 90 V 1.852317 2.841559 91 V 1.853294 2.835619 92 V 1.874335 3.113405 93 V 1.874336 3.113406 94 V 1.880062 3.197201 95 V 1.880071 3.197206 96 V 1.880078 3.197142 97 V 1.932722 3.277219 98 V 1.932727 3.277265 99 V 1.932730 3.277260 100 V 1.965350 3.591543 101 V 1.965357 3.591586 102 V 1.965468 3.591921 103 V 2.146800 3.208589 104 V 2.146819 3.208606 105 V 2.146831 3.208627 106 V 2.191067 3.327916 107 V 2.191079 3.327954 108 V 2.191117 3.328001 109 V 2.194094 3.379252 110 V 2.194095 3.379253 111 V 2.419660 3.507182 112 V 2.475069 3.540433 113 V 2.475075 3.540432 114 V 2.475138 3.540558 115 V 2.611362 3.783955 116 V 2.611363 3.783956 117 V 2.653656 3.780596 118 V 2.653670 3.780607 119 V 2.653681 3.780616 120 V 2.673874 3.825388 121 V 2.673885 3.825387 122 V 2.673893 3.825405 123 V 2.958285 5.191240 124 V 3.006539 4.925795 125 V 3.006555 4.925803 126 V 3.006564 4.925800 127 V 3.224594 5.073281 128 V 3.224597 5.073288 129 V 3.224602 5.073295 130 V 3.243345 5.076156 131 V 3.243347 5.076164 132 V 3.251581 5.055276 133 V 3.251582 5.055277 134 V 3.251585 5.055282 135 V 3.349726 10.516717 136 V 4.262499 9.986736 137 V 4.273424 10.005114 138 V 4.273433 10.005128 139 V 4.273450 10.005250 Total kinetic energy from orbitals= 4.978543066119D+02 ******************************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: P opt i Storage needed: 58986 in NPA, 78009 in NBO ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25526 2 C 1 S Val( 2S) 1.20599 -0.52899 3 C 1 S Ryd( 3S) 0.00142 1.00832 4 C 1 S Ryd( 4S) 0.00001 4.10823 5 C 1 px Val( 2p) 1.21097 -0.34632 6 C 1 px Ryd( 3p) 0.00264 0.46339 7 C 1 py Val( 2p) 1.31750 -0.30240 8 C 1 py Ryd( 3p) 0.00087 0.50329 9 C 1 pz Val( 2p) 1.31749 -0.30241 10 C 1 pz Ryd( 3p) 0.00087 0.50329 11 C 1 dxy Ryd( 3d) 0.00014 1.91779 12 C 1 dxz Ryd( 3d) 0.00013 1.90617 13 C 1 dyz Ryd( 3d) 0.00067 2.18472 14 C 1 dx2y2 Ryd( 3d) 0.00122 2.07322 15 C 1 dz2 Ryd( 3d) 0.00085 2.14552 16 H 2 S Val( 1S) 0.70115 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49630 18 H 2 px Ryd( 2p) 0.00015 2.20453 19 H 2 py Ryd( 2p) 0.00029 2.75093 20 H 2 pz Ryd( 2p) 0.00005 2.14042 21 H 3 S Val( 1S) 0.70115 -0.07624 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00015 2.20350 24 H 3 py Ryd( 2p) 0.00011 2.29676 25 H 3 pz Ryd( 2p) 0.00023 2.59561 26 H 4 S Val( 1S) 0.70114 -0.07623 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00014 2.19018 29 H 4 py Ryd( 2p) 0.00011 2.29708 30 H 4 pz Ryd( 2p) 0.00023 2.60862 31 C 5 S Cor( 1S) 1.99942 -10.25526 32 C 5 S Val( 2S) 1.20598 -0.52900 33 C 5 S Ryd( 3S) 0.00142 1.00829 34 C 5 S Ryd( 4S) 0.00001 4.10824 35 C 5 px Val( 2p) 1.30493 -0.30760 36 C 5 px Ryd( 3p) 0.00108 0.49858 37 C 5 py Val( 2p) 1.22354 -0.34115 38 C 5 py Ryd( 3p) 0.00243 0.46808 39 C 5 pz Val( 2p) 1.31752 -0.30241 40 C 5 pz Ryd( 3p) 0.00087 0.50328 41 C 5 dxy Ryd( 3d) 0.00048 1.85297 42 C 5 dxz Ryd( 3d) 0.00045 1.97913 43 C 5 dyz Ryd( 3d) 0.00034 2.11187 44 C 5 dx2y2 Ryd( 3d) 0.00088 2.13793 45 C 5 dz2 Ryd( 3d) 0.00085 2.14550 46 C 6 S Cor( 1S) 1.99942 -10.25526 47 C 6 S Val( 2S) 1.20599 -0.52899 48 C 6 S Ryd( 3S) 0.00142 1.00830 49 C 6 S Ryd( 4S) 0.00001 4.10824 50 C 6 px Val( 2p) 1.30508 -0.30753 51 C 6 px Ryd( 3p) 0.00108 0.49864 52 C 6 py Val( 2p) 1.29333 -0.31237 53 C 6 py Ryd( 3p) 0.00127 0.49422 54 C 6 pz Val( 2p) 1.24756 -0.33124 55 C 6 pz Ryd( 3p) 0.00203 0.47709 56 C 6 dxy Ryd( 3d) 0.00047 1.95525 57 C 6 dxz Ryd( 3d) 0.00046 1.87761 58 C 6 dyz Ryd( 3d) 0.00083 2.01869 59 C 6 dx2y2 Ryd( 3d) 0.00066 2.28135 60 C 6 dz2 Ryd( 3d) 0.00059 2.09452 61 H 7 S Val( 1S) 0.70113 -0.07624 62 H 7 S Ryd( 2S) 0.00056 0.49628 63 H 7 px Ryd( 2p) 0.00034 2.83898 64 H 7 py Ryd( 2p) 0.00009 2.11622 65 H 7 pz Ryd( 2p) 0.00005 2.14063 66 H 8 S Val( 1S) 0.70114 -0.07624 67 H 8 S Ryd( 2S) 0.00056 0.49630 68 H 8 px Ryd( 2p) 0.00008 2.20217 69 H 8 py Ryd( 2p) 0.00017 2.28394 70 H 8 pz Ryd( 2p) 0.00023 2.60974 71 H 9 S Val( 1S) 0.70114 -0.07624 72 H 9 S Ryd( 2S) 0.00056 0.49629 73 H 9 px Ryd( 2p) 0.00008 2.21539 74 H 9 py Ryd( 2p) 0.00017 2.28601 75 H 9 pz Ryd( 2p) 0.00023 2.59445 76 H 10 S Val( 1S) 0.70114 -0.07623 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00008 2.20300 79 H 10 py Ryd( 2p) 0.00011 2.28335 80 H 10 pz Ryd( 2p) 0.00029 2.60951 81 H 11 S Val( 1S) 0.70114 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00034 2.83903 84 H 11 py Ryd( 2p) 0.00006 2.13445 85 H 11 pz Ryd( 2p) 0.00008 2.12238 86 H 12 S Val( 1S) 0.70115 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49631 88 H 12 px Ryd( 2p) 0.00008 2.21567 89 H 12 py Ryd( 2p) 0.00032 2.75753 90 H 12 pz Ryd( 2p) 0.00008 2.12267 91 C 13 S Cor( 1S) 1.99942 -10.25524 92 C 13 S Val( 2S) 1.20597 -0.52902 93 C 13 S Ryd( 3S) 0.00142 1.00833 94 C 13 S Ryd( 4S) 0.00001 4.10827 95 C 13 px Val( 2p) 1.30706 -0.30677 96 C 13 px Ryd( 3p) 0.00105 0.49938 97 C 13 py Val( 2p) 1.29362 -0.31231 98 C 13 py Ryd( 3p) 0.00127 0.49432 99 C 13 pz Val( 2p) 1.24551 -0.33218 100 C 13 pz Ryd( 3p) 0.00207 0.47627 101 C 13 dxy Ryd( 3d) 0.00046 1.96046 102 C 13 dxz Ryd( 3d) 0.00043 1.88275 103 C 13 dyz Ryd( 3d) 0.00083 2.01615 104 C 13 dx2y2 Ryd( 3d) 0.00067 2.28151 105 C 13 dz2 Ryd( 3d) 0.00062 2.08663 106 H 14 S Val( 1S) 0.70111 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49630 108 H 14 px Ryd( 2p) 0.00008 2.21529 109 H 14 py Ryd( 2p) 0.00011 2.28558 110 H 14 pz Ryd( 2p) 0.00029 2.59498 111 H 15 S Val( 1S) 0.70111 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49630 113 H 15 px Ryd( 2p) 0.00008 2.21714 114 H 15 py Ryd( 2p) 0.00032 2.75679 115 H 15 pz Ryd( 2p) 0.00008 2.12193 116 H 16 S Val( 1S) 0.70111 -0.07624 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00034 2.83874 119 H 16 py Ryd( 2p) 0.00006 2.13454 120 H 16 pz Ryd( 2p) 0.00008 2.12260 121 P 17 S Cor( 1S) 2.00000 -76.49160 122 P 17 S Cor( 2S) 1.99865 -7.46654 123 P 17 S Val( 3S) 1.03684 -0.56881 124 P 17 S Ryd( 4S) 0.00204 0.50114 125 P 17 S Ryd( 5S) 0.00000 3.25257 126 P 17 px Cor( 2p) 1.99983 -4.96018 127 P 17 px Val( 3p) 0.75043 -0.24744 128 P 17 px Ryd( 4p) 0.00056 0.22889 129 P 17 py Cor( 2p) 1.99983 -4.96018 130 P 17 py Val( 3p) 0.75041 -0.24740 131 P 17 py Ryd( 4p) 0.00056 0.22893 132 P 17 pz Cor( 2p) 1.99983 -4.96018 133 P 17 pz Val( 3p) 0.75038 -0.24740 134 P 17 pz Ryd( 4p) 0.00056 0.22891 135 P 17 dxy Ryd( 3d) 0.00684 0.72948 136 P 17 dxz Ryd( 3d) 0.00670 0.72470 137 P 17 dyz Ryd( 3d) 0.00912 0.80509 138 P 17 dx2y2 Ryd( 3d) 0.01068 0.85686 139 P 17 dz2 Ryd( 3d) 0.00962 0.82152 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06019 1.99942 5.05195 0.00883 7.06019 H 2 0.29781 0.00000 0.70115 0.00104 0.70219 H 3 0.29781 0.00000 0.70115 0.00104 0.70219 H 4 0.29781 0.00000 0.70114 0.00104 0.70219 C 5 -1.06021 1.99942 5.05197 0.00883 7.06021 C 6 -1.06020 1.99942 5.05196 0.00883 7.06020 H 7 0.29782 0.00000 0.70113 0.00104 0.70218 H 8 0.29782 0.00000 0.70114 0.00104 0.70218 H 9 0.29782 0.00000 0.70114 0.00104 0.70218 H 10 0.29782 0.00000 0.70114 0.00104 0.70218 H 11 0.29782 0.00000 0.70114 0.00104 0.70218 H 12 0.29781 0.00000 0.70115 0.00104 0.70219 C 13 -1.06039 1.99942 5.05215 0.00882 7.06039 H 14 0.29785 0.00000 0.70111 0.00104 0.70215 H 15 0.29785 0.00000 0.70111 0.00104 0.70215 H 16 0.29785 0.00000 0.70111 0.00104 0.70215 P 17 1.66713 9.99814 3.28806 0.04668 13.33287 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09451 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90549 ( 99.8110% of 50) Natural Rydberg Basis 0.09451 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) 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 49.72319 0.27681 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72739 ( 99.148% of 32) ================== ============================ Total Lewis 49.72319 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27681 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98385) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2989 -0.0218 0.8130 -0.0025 0.0053 0.0004 -0.0060 -0.0001 0.0001 -0.0162 -0.0116 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0105 -0.0194 -0.0002 2. (1.98385) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2971 -0.0218 -0.4112 0.0009 -0.7021 0.0023 0.0030 0.0051 0.0157 -0.0026 0.0119 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0105 0.0098 0.0167 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.2732 -0.0219 -0.4115 0.0009 0.7115 -0.0015 0.0025 -0.0043 -0.0158 -0.0028 0.0121 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0099 0.0099 -0.0170 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.8638 -0.0159 0.0097 -0.0002 -0.0146 0.0003 0.0006 -0.0009 0.0000 0.0251 -0.0145 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.8609 0.0012 0.0000 -0.0097 0.0000 0.0000 0.0146 0.0000 0.0018 -0.0027 0.0000 0.0799 -0.0461 5. (1.98385) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.8660 0.0054 0.0085 -0.0213 -0.0157 -0.0001 0.0062 -0.0007 -0.0001 0.0161 -0.0116 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 0.0030 0.0004 6. (1.98385) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2707 0.0085 -0.4112 -0.0201 0.7127 -0.0020 0.0037 -0.0127 -0.0100 0.0000 0.0125 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0053 0.0130 -0.0170 7. (1.98385) BD ( 1) C 5 - H 9 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2964 0.0086 -0.4138 -0.0201 -0.7009 0.0018 0.0041 0.0134 0.0099 0.0004 0.0116 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0059 0.0130 0.0167 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.2971 0.0055 0.8113 -0.0149 0.0039 -0.0001 -0.0162 -0.0001 0.0002 -0.0192 -0.0145 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.2961 -0.0004 0.0000 -0.8086 0.0012 0.0000 -0.0039 0.0000 -0.0516 -0.0002 0.0007 -0.0610 -0.0462 9. (1.98385) BD ( 1) C 6 - H 10 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2722 0.0085 -0.4094 0.0119 0.7132 0.0164 0.0092 -0.0096 -0.0143 -0.0037 0.0060 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0053 0.0082 -0.0197 10. (1.98385) BD ( 1) C 6 - H 11 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.8660 0.0054 0.0098 0.0108 -0.0132 0.0184 -0.0025 -0.0056 0.0017 0.0176 -0.0089 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0218 -0.0018 -0.0024 11. (1.98385) BD ( 1) C 6 - H 12 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2968 0.0085 0.8137 0.0086 0.0044 0.0183 -0.0137 0.0033 -0.0040 -0.0115 -0.0092 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0059 -0.0210 -0.0028 12. (1.98030) BD ( 1) C 6 - P 17 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.2952 0.0054 -0.4116 0.0075 -0.7000 0.0128 0.0082 0.0139 0.0194 -0.0028 0.0141 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.2943 -0.0004 0.0000 0.4101 -0.0006 0.0000 0.6977 -0.0010 0.0260 0.0443 0.0617 -0.0088 0.0447 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2948 0.0079 -0.4122 0.0119 -0.7025 -0.0167 0.0097 0.0100 0.0140 -0.0035 0.0053 ( 35.21%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0060 0.0082 0.0195 14. (1.98383) BD ( 1) C 13 - H 15 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.2982 0.0079 0.8133 0.0085 0.0025 -0.0186 -0.0136 -0.0034 0.0044 -0.0116 -0.0090 ( 35.21%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0061 -0.0210 0.0027 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.8660 0.0047 0.0112 0.0107 -0.0153 -0.0186 -0.0025 0.0046 -0.0016 0.0178 -0.0092 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0217 -0.0019 0.0031 16. (1.98032) BD ( 1) C 13 - P 17 ( 59.58%) 0.7719* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.2713 0.0050 -0.4096 0.0075 0.7107 -0.0130 0.0075 -0.0130 -0.0196 -0.0032 0.0150 ( 40.42%) 0.6358* P 17 s( 25.01%)p 2.97( 74.14%)d 0.03( 0.85%) 0.0000 0.0001 0.5001 -0.0009 0.0000 0.0000 0.2704 -0.0004 0.0000 0.4082 -0.0006 0.0000 -0.7083 0.0010 0.0238 -0.0413 -0.0624 -0.0101 0.0475 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0184 -0.6002 -0.0002 -0.0078 0.0003 0.0112 0.0030 -0.0046 0.0001 0.1440 -0.0833 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0009 0.0001 -0.0001 -0.0114 0.0071 0.9575 0.0000 0.0000 0.2626 0.0021 -0.0043 0.0549 0.1049 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0008 0.0001 -0.0001 -0.0168 0.0000 -0.0002 -0.0071 -0.9574 -0.0022 -0.2598 -0.1242 -0.0042 0.0077 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0284 0.7518 -0.0003 0.0085 0.0005 -0.0127 0.0087 -0.0131 -0.0001 0.3869 -0.2233 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 31. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 32. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 7.72%)d11.96( 92.28%) 33. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 34. (0.00000) RY*( 9) C 1 s( 83.42%)p 0.02( 1.28%)d 0.18( 15.30%) 35. (0.00000) RY*(10) C 1 s( 3.79%)p 0.18( 0.67%)d25.23( 95.55%) 36. (0.00059) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2100 0.0580 -0.0034 37. (0.00007) RY*( 2) H 2 s( 4.57%)p20.88( 95.43%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2101 -0.0254 -0.0517 41. (0.00007) RY*( 2) H 3 s( 4.57%)p20.89( 95.43%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.2118 -0.0255 0.0445 45. (0.00007) RY*( 2) H 4 s( 4.57%)p20.88( 95.43%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0565 0.0063 0.2068 -0.0173 -0.5636 -0.0001 -0.0019 -0.0930 -0.0004 0.0014 -0.1102 -0.0832 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0003 0.0000 -0.0067 -0.8991 -0.0024 -0.3295 0.0000 0.0007 -0.1605 -0.0071 -0.0018 0.2150 -0.1050 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0007 0.0001 0.0000 -0.0020 0.0000 0.0033 -0.0071 -0.9576 -0.0026 -0.0239 -0.2870 -0.0035 0.0031 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0098 -0.2586 -0.0267 0.7061 -0.0001 0.0034 -0.2500 -0.0012 0.0033 -0.2955 -0.2235 52. (0.00003) RY*( 5) C 5 s( 28.37%)p 0.21( 5.98%)d 2.31( 65.66%) 53. (0.00001) RY*( 6) C 5 s( 4.29%)p 1.01( 4.32%)d21.31( 91.39%) 54. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 7.72%)d11.96( 92.28%) 55. (0.00000) RY*( 8) C 5 s( 82.66%)p 0.02( 1.57%)d 0.19( 15.77%) 56. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 57. (0.00000) RY*(10) C 5 s( 0.25%)p14.86( 3.77%)d99.99( 95.98%) 58. (0.00114) RY*( 1) C 6 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0063 0.2057 0.0088 0.2846 0.0149 0.4870 0.0468 0.0797 0.1115 -0.0162 0.0804 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0013 0.0001 -0.0034 -0.4628 0.0059 0.7936 -0.0020 -0.2701 0.0642 0.0611 -0.1303 0.2073 0.1233 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0002 0.0000 0.0057 0.7716 0.0021 0.2827 -0.0036 -0.4915 -0.0635 -0.1219 -0.0603 -0.1126 0.2187 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0097 -0.2569 0.0135 -0.3582 0.0230 -0.6092 0.1260 0.2143 0.2988 -0.0426 0.2166 62. (0.00003) RY*( 5) C 6 s( 22.98%)p 0.27( 6.31%)d 3.08( 70.71%) 63. (0.00002) RY*( 6) C 6 s( 5.39%)p 1.37( 7.39%)d16.19( 87.23%) 64. (0.00001) RY*( 7) C 6 s( 5.38%)p 0.48( 2.59%)d17.10( 92.03%) 65. (0.00000) RY*( 8) C 6 s( 81.21%)p 0.02( 1.27%)d 0.22( 17.52%) 66. (0.00000) RY*( 9) C 6 s( 0.61%)p 7.42( 4.50%)d99.99( 94.89%) 67. (0.00000) RY*(10) C 6 s( 0.00%)p 1.00( 1.94%)d50.60( 98.06%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0202 0.2169 -0.0001 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.89( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0976 0.1884 0.0496 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.87( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0995 0.1882 -0.0467 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.88( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00059) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0973 -0.1376 -0.1381 81. (0.00006) RY*( 2) H 10 s( 1.89%)p51.81( 98.11%) 82. (0.00006) RY*( 3) H 10 s( 2.68%)p36.35( 97.32%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0197 -0.1091 -0.1875 85. (0.00005) RY*( 2) H 11 s( 1.20%)p82.20( 98.80%) 86. (0.00006) RY*( 3) H 11 s( 3.37%)p28.70( 96.63%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0543 -0.1864 89. (0.00005) RY*( 2) H 12 s( 1.25%)p78.79( 98.75%) 90. (0.00006) RY*( 3) H 12 s( 3.32%)p29.15( 96.68%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7797 0.0564 0.0058 0.1896 0.0087 0.2840 -0.0151 -0.4937 0.0428 -0.0743 -0.1126 -0.0185 0.0858 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0008 0.0001 -0.0033 -0.4442 0.0059 0.7974 0.0021 0.2893 0.0679 -0.0592 0.1302 0.2034 0.1288 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0007 0.0001 -0.0059 -0.7929 -0.0020 -0.2743 -0.0034 -0.4614 0.0621 -0.1390 -0.0618 0.1109 -0.2092 95. (0.00016) RY*( 4) C 13 s( 23.39%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4803 0.0478 0.0089 -0.2362 0.0135 -0.3565 -0.0234 0.6186 0.1152 -0.2000 -0.3018 -0.0488 0.2301 96. (0.00003) RY*( 5) C 13 s( 21.95%)p 0.29( 6.37%)d 3.26( 71.68%) 97. (0.00002) RY*( 6) C 13 s( 6.41%)p 1.14( 7.32%)d13.45( 86.26%) 98. (0.00001) RY*( 7) C 13 s( 5.13%)p 0.55( 2.82%)d17.95( 92.05%) 99. (0.00000) RY*( 8) C 13 s( 81.43%)p 0.02( 1.28%)d 0.21( 17.29%) 100. (0.00000) RY*( 9) C 13 s( 0.64%)p 6.84( 4.39%)d99.99( 94.97%) 101. (0.00000) RY*(10) C 13 s( 0.00%)p 1.00( 1.82%)d53.84( 98.18%) 102. (0.00059) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0924 -0.1373 0.1416 103. (0.00006) RY*( 2) H 14 s( 1.83%)p53.51( 98.17%) 104. (0.00006) RY*( 3) H 14 s( 2.73%)p35.57( 97.27%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0927 -0.0538 0.1896 107. (0.00005) RY*( 2) H 15 s( 1.12%)p88.18( 98.88%) 108. (0.00006) RY*( 3) H 15 s( 3.45%)p28.01( 96.55%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0133 -0.1084 0.1885 111. (0.00005) RY*( 2) H 16 s( 1.16%)p85.56( 98.84%) 112. (0.00006) RY*( 3) H 16 s( 3.41%)p28.29( 96.59%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.40( 97.40%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0035 -0.0041 0.0000 -0.0003 -0.0004 0.0000 -0.1059 -0.1216 0.0142 0.5604 0.8122 -0.0049 -0.0089 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.35( 97.39%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0873 0.1004 0.0000 -0.0601 -0.0690 0.0000 -0.0027 -0.0032 0.3493 -0.0101 0.0064 0.9229 -0.0011 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0600 0.0690 0.0000 0.0873 0.1003 0.0000 -0.0023 -0.0025 -0.4609 -0.0217 0.0147 0.1730 -0.8549 117. (0.00448) RY*( 4) P 17 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 0.0001 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0080 0.8227 -0.5677 0.0160 -0.0231 118. (0.00448) RY*( 5) P 17 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 -0.0001 -0.0001 0.0000 -0.0001 -0.0001 0.0000 -0.0001 -0.0001 0.8102 -0.0101 -0.0145 -0.3072 -0.4989 119. (0.00204) RY*( 6) P 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0003 -0.0002 0.0002 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0018 0.0687 0.0997 0.0027 -0.0033 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0006 -0.0031 0.0047 0.0018 -0.1056 0.0596 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0116 -0.9926 0.0000 0.0000 0.0000 -0.0710 -0.0017 0.0007 -0.0467 -0.0864 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2989 0.0218 -0.8130 0.0025 -0.0053 -0.0004 0.0060 0.0001 -0.0001 0.0162 0.0116 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0105 0.0194 0.0002 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2971 0.0218 0.4112 -0.0009 0.7021 -0.0023 -0.0030 -0.0051 -0.0157 0.0026 -0.0119 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0105 -0.0098 -0.0167 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.2732 0.0219 0.4115 -0.0009 -0.7115 0.0015 -0.0025 0.0043 0.0158 0.0028 -0.0121 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0099 -0.0099 0.0170 127. (0.04345) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.8638 0.0159 -0.0097 0.0002 0.0146 -0.0003 -0.0006 0.0009 0.0000 -0.0251 0.0145 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.8609 -0.0012 0.0000 0.0097 0.0000 0.0000 -0.0146 0.0000 -0.0018 0.0027 0.0000 -0.0799 0.0461 128. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.8660 -0.0054 -0.0085 0.0213 0.0157 0.0001 -0.0062 0.0007 0.0001 -0.0161 0.0116 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 -0.0030 -0.0004 129. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2707 -0.0085 0.4112 0.0201 -0.7127 0.0020 -0.0037 0.0127 0.0100 0.0000 -0.0125 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0053 -0.0130 0.0170 130. (0.00439) BD*( 1) C 5 - H 9 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2964 -0.0086 0.4138 0.0201 0.7009 -0.0018 -0.0041 -0.0134 -0.0099 -0.0004 -0.0116 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0059 -0.0130 -0.0167 131. (0.04345) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.2971 -0.0055 -0.8113 0.0149 -0.0039 0.0001 0.0162 0.0001 -0.0002 0.0192 0.0145 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.2961 0.0004 0.0000 0.8086 -0.0012 0.0000 0.0039 0.0000 0.0516 0.0002 -0.0007 0.0610 0.0462 132. (0.00439) BD*( 1) C 6 - H 10 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2722 -0.0085 0.4094 -0.0119 -0.7132 -0.0164 -0.0092 0.0096 0.0143 0.0037 -0.0060 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0053 -0.0082 0.0197 133. (0.00439) BD*( 1) C 6 - H 11 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.8660 -0.0054 -0.0098 -0.0108 0.0132 -0.0184 0.0025 0.0056 -0.0017 -0.0176 0.0089 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0218 0.0018 0.0024 134. (0.00439) BD*( 1) C 6 - H 12 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2968 -0.0085 -0.8137 -0.0086 -0.0044 -0.0183 0.0137 -0.0033 0.0040 0.0115 0.0092 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0059 0.0210 0.0028 135. (0.04345) BD*( 1) C 6 - P 17 ( 40.43%) 0.6358* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.2952 -0.0054 0.4116 -0.0075 0.7000 -0.0128 -0.0082 -0.0139 -0.0194 0.0028 -0.0141 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.2943 0.0004 0.0000 -0.4101 0.0006 0.0000 -0.6977 0.0010 -0.0260 -0.0443 -0.0617 0.0088 -0.0447 136. (0.00440) BD*( 1) C 13 - H 14 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2948 -0.0079 0.4122 -0.0119 0.7025 0.0167 -0.0097 -0.0100 -0.0140 0.0035 -0.0053 ( 64.79%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0060 -0.0082 -0.0195 137. (0.00440) BD*( 1) C 13 - H 15 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.2982 -0.0079 -0.8133 -0.0085 -0.0025 0.0186 0.0136 0.0034 -0.0044 0.0116 0.0090 ( 64.79%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0061 0.0210 -0.0027 138. (0.00440) BD*( 1) C 13 - H 16 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.8660 -0.0047 -0.0112 -0.0107 0.0153 0.0186 0.0025 -0.0046 0.0016 -0.0178 0.0092 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0217 0.0019 -0.0031 139. (0.04343) BD*( 1) C 13 - P 17 ( 40.42%) 0.6358* C 13 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5022 -0.0171 0.0020 0.2713 -0.0050 0.4096 -0.0075 -0.7107 0.0130 -0.0075 0.0130 0.0196 0.0032 -0.0150 ( 59.58%) -0.7719* P 17 s( 25.01%)p 2.97( 74.14%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5001 0.0009 0.0000 0.0000 -0.2704 0.0004 0.0000 -0.4082 0.0006 0.0000 0.7083 -0.0010 -0.0238 0.0413 0.0624 0.0101 -0.0475 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) C 1 - H 2 89.6 110.6 89.6 111.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 143.9 233.6 143.4 232.1 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 35.0 235.8 35.5 234.3 1.0 -- -- -- 5. BD ( 1) C 5 - H 7 91.0 0.2 91.0 359.2 1.0 -- -- -- 6. BD ( 1) C 5 - H 8 34.8 237.2 35.4 238.7 1.0 -- -- -- 7. BD ( 1) C 5 - H 9 143.8 235.0 143.3 236.4 1.0 -- -- -- 9. BD ( 1) C 6 - H 10 34.2 236.4 33.2 236.4 1.0 -- -- -- 10. BD ( 1) C 6 - H 11 90.5 0.8 89.7 1.3 1.0 -- -- -- 11. BD ( 1) C 6 - H 12 89.4 109.8 88.5 109.3 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 144.6 234.4 145.6 234.4 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 90.2 109.9 91.1 109.5 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 91.3 0.9 92.2 1.4 1.0 -- -- -- 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) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 6 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /128. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 6 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /138. BD*( 1) C 13 - H 16 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 9 /135. BD*( 1) C 6 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /134. BD*( 1) C 6 - H 12 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 6 - H 10 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 10. BD ( 1) C 6 - H 11 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 11. BD ( 1) C 6 - H 12 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 12. BD ( 1) C 6 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 6 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 6 - P 17 /130. BD*( 1) C 5 - H 9 1.20 1.06 0.032 12. BD ( 1) C 6 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 6 - P 17 /136. BD*( 1) C 13 - H 14 1.21 1.06 0.032 12. BD ( 1) C 6 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 6 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /129. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /132. BD*( 1) C 6 - H 10 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 6 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /121. RY*( 8) P 17 1.21 10.49 0.101 18. CR ( 1) C 5 / 68. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 72. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 / 76. RY*( 1) H 9 0.56 10.82 0.069 18. CR ( 1) C 5 /122. RY*( 9) P 17 1.07 10.49 0.094 19. CR ( 1) C 6 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 6 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 6 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 6 /120. RY*( 7) P 17 0.80 10.49 0.082 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 13 /120. RY*( 7) P 17 0.82 10.49 0.083 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 6 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98385 -0.69147 131(v) 2. BD ( 1) C 1 - H 3 1.98385 -0.69147 135(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69147 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78608 131(g),135(g),139(g),138(v) 128(v),133(v) 5. BD ( 1) C 5 - H 7 1.98385 -0.69147 127(v) 6. BD ( 1) C 5 - H 8 1.98385 -0.69147 139(v) 7. BD ( 1) C 5 - H 9 1.98385 -0.69147 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78612 135(g),127(g),139(g),137(v) 124(v),134(v) 9. BD ( 1) C 6 - H 10 1.98385 -0.69147 139(v) 10. BD ( 1) C 6 - H 11 1.98385 -0.69147 127(v) 11. BD ( 1) C 6 - H 12 1.98385 -0.69147 131(v) 12. BD ( 1) C 6 - P 17 1.98030 -0.78610 131(g),127(g),139(g),136(v) 125(v),130(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69147 135(v) 14. BD ( 1) C 13 - H 15 1.98383 -0.69147 131(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69148 127(v) 16. BD ( 1) C 13 - P 17 1.98032 -0.78627 131(g),135(g),127(g),126(v) 132(v),129(v) 17. CR ( 1) C 1 1.99942 -10.25525 121(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25525 122(v),68(v),72(v),76(v) 19. CR ( 1) C 6 1.99942 -10.25525 120(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25523 120(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49160 22. CR ( 2) P 17 1.99865 -7.46629 131(g),135(g),127(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96018 26. RY*( 1) C 1 0.00114 0.96564 27. RY*( 2) C 1 0.00094 0.65358 28. RY*( 3) C 1 0.00094 0.65362 29. RY*( 4) C 1 0.00016 0.83841 30. RY*( 5) C 1 0.00003 2.13125 31. RY*( 6) C 1 0.00001 1.87788 32. RY*( 7) C 1 0.00001 1.87787 33. RY*( 8) C 1 0.00000 2.05749 34. RY*( 9) C 1 0.00000 3.61950 35. RY*( 10) C 1 0.00000 2.12843 36. RY*( 1) H 2 0.00059 0.56860 37. RY*( 2) H 2 0.00007 2.06280 38. RY*( 3) H 2 0.00005 2.14040 39. RY*( 4) H 2 0.00000 2.81564 40. RY*( 1) H 3 0.00059 0.56858 41. RY*( 2) H 3 0.00007 2.06280 42. RY*( 3) H 3 0.00005 2.14041 43. RY*( 4) H 3 0.00000 2.81564 44. RY*( 1) H 4 0.00059 0.56858 45. RY*( 2) H 4 0.00007 2.06278 46. RY*( 3) H 4 0.00005 2.14041 47. RY*( 4) H 4 0.00000 2.81566 48. RY*( 1) C 5 0.00114 0.96566 49. RY*( 2) C 5 0.00094 0.65367 50. RY*( 3) C 5 0.00094 0.65354 51. RY*( 4) C 5 0.00016 0.83840 52. RY*( 5) C 5 0.00003 2.13138 53. RY*( 6) C 5 0.00001 1.83088 54. RY*( 7) C 5 0.00001 1.87785 55. RY*( 8) C 5 0.00000 3.59114 56. RY*( 9) C 5 0.00000 2.05773 57. RY*( 10) C 5 0.00000 2.20335 58. RY*( 1) C 6 0.00114 0.96565 59. RY*( 2) C 6 0.00094 0.65356 60. RY*( 3) C 6 0.00094 0.65363 61. RY*( 4) C 6 0.00016 0.83842 62. RY*( 5) C 6 0.00003 2.08320 63. RY*( 6) C 6 0.00002 1.92613 64. RY*( 7) C 6 0.00001 1.86972 65. RY*( 8) C 6 0.00000 3.56065 66. RY*( 9) C 6 0.00000 2.20003 67. RY*( 10) C 6 0.00000 2.05265 68. RY*( 1) H 7 0.00059 0.56857 69. RY*( 2) H 7 0.00007 2.06278 70. RY*( 3) H 7 0.00005 2.14040 71. RY*( 4) H 7 0.00000 2.81563 72. RY*( 1) H 8 0.00059 0.56864 73. RY*( 2) H 8 0.00007 2.06274 74. RY*( 3) H 8 0.00005 2.14040 75. RY*( 4) H 8 0.00000 2.81565 76. RY*( 1) H 9 0.00059 0.56860 77. RY*( 2) H 9 0.00007 2.06277 78. RY*( 3) H 9 0.00005 2.14039 79. RY*( 4) H 9 0.00000 2.81564 80. RY*( 1) H 10 0.00059 0.56860 81. RY*( 2) H 10 0.00006 2.10828 82. RY*( 3) H 10 0.00006 2.09488 83. RY*( 4) H 10 0.00000 2.81566 84. RY*( 1) H 11 0.00059 0.56857 85. RY*( 2) H 11 0.00005 2.11999 86. RY*( 3) H 11 0.00006 2.08321 87. RY*( 4) H 11 0.00000 2.81564 88. RY*( 1) H 12 0.00059 0.56860 89. RY*( 2) H 12 0.00005 2.11911 90. RY*( 3) H 12 0.00006 2.08408 91. RY*( 4) H 12 0.00000 2.81564 92. RY*( 1) C 13 0.00114 0.96572 93. RY*( 2) C 13 0.00094 0.65366 94. RY*( 3) C 13 0.00094 0.65374 95. RY*( 4) C 13 0.00016 0.83840 96. RY*( 5) C 13 0.00003 2.07416 97. RY*( 6) C 13 0.00002 1.93530 98. RY*( 7) C 13 0.00001 1.87080 99. RY*( 8) C 13 0.00000 3.56537 100. RY*( 9) C 13 0.00000 2.20688 101. RY*( 10) C 13 0.00000 2.03977 102. RY*( 1) H 14 0.00059 0.56857 103. RY*( 2) H 14 0.00006 2.10923 104. RY*( 3) H 14 0.00006 2.09395 105. RY*( 4) H 14 0.00000 2.81566 106. RY*( 1) H 15 0.00059 0.56856 107. RY*( 2) H 15 0.00005 2.12138 108. RY*( 3) H 15 0.00006 2.08181 109. RY*( 4) H 15 0.00000 2.81567 110. RY*( 1) H 16 0.00059 0.56856 111. RY*( 2) H 16 0.00005 2.12075 112. RY*( 3) H 16 0.00006 2.08244 113. RY*( 4) H 16 0.00000 2.81567 114. RY*( 1) P 17 0.00546 0.85505 115. RY*( 2) P 17 0.00546 0.85499 116. RY*( 3) P 17 0.00546 0.85501 117. RY*( 4) P 17 0.00448 0.65131 118. RY*( 5) P 17 0.00448 0.65131 119. RY*( 6) P 17 0.00204 0.50087 120. RY*( 7) P 17 0.00048 0.22990 121. RY*( 8) P 17 0.00048 0.22990 122. RY*( 9) P 17 0.00048 0.22992 123. RY*( 10) P 17 0.00000 3.25257 124. BD*( 1) C 1 - H 2 0.00439 0.27761 125. BD*( 1) C 1 - H 3 0.00439 0.27762 126. BD*( 1) C 1 - H 4 0.00439 0.27763 127. BD*( 1) C 1 - P 17 0.04345 0.03224 128. BD*( 1) C 5 - H 7 0.00439 0.27761 129. BD*( 1) C 5 - H 8 0.00439 0.27761 130. BD*( 1) C 5 - H 9 0.00439 0.27761 131. BD*( 1) C 5 - P 17 0.04345 0.03227 132. BD*( 1) C 6 - H 10 0.00439 0.27762 133. BD*( 1) C 6 - H 11 0.00439 0.27762 134. BD*( 1) C 6 - H 12 0.00439 0.27760 135. BD*( 1) C 6 - P 17 0.04345 0.03225 136. BD*( 1) C 13 - H 14 0.00440 0.27758 137. BD*( 1) C 13 - H 15 0.00440 0.27758 138. BD*( 1) C 13 - H 16 0.00440 0.27760 139. BD*( 1) C 13 - P 17 0.04343 0.03244 ------------------------------- Total Lewis 49.72319 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-9-4\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\19-No v-2013\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity i nt=ultrafine scf=conver=9\\P opt i\\1,1\C,0,-2.70306393,0.68545615,0.0 1248359\H,0,-3.08711,1.70905189,0.01926452\H,0,-3.08491757,0.16762944, -0.87144532\H,0,-3.05477308,0.16715514,0.90855567\C,0,-0.26234776,-0.9 9970186,-0.0265086\C,0,-0.26633854,1.57107895,1.45336114\H,0,0.8307618 9,-0.99619845,-0.04635163\H,0,-0.60057374,-1.52464256,0.87088774\H,0,- 0.63288619,-1.52794992,-0.90908471\H,0,-0.60646603,1.05928464,2.357607 \H,0,0.82678352,1.58706367,1.44294884\H,0,-0.63747406,2.59938204,1.465 19323\C,0,-0.31662045,1.56689804,-1.51224445\H,0,-0.68535736,1.0515018 7,-2.40314251\H,0,-0.68964375,2.59458503,-1.51544246\H,0,0.77622368,1. 58470196,-1.53788127\P,0,-0.88697417,0.70592593,-0.01830796\\Version=E S64L-G09RevD.01\HF=-500.8270111\RMSD=6.056e-10\Dipole=0.00014,0.000047 1,-0.0001561\Quadrupole=1.2788215,0.2499574,-1.528779,-2.2362219,0.058 0348,-0.046342\PG=C01 [X(C4H12P1)]\\@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 1 minutes 28.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 14:53:16 2013.