Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11564. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Labs\IMM2\at3815_ph3_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -3.59524 -0.5 0. H -3.14525 -1.7728 0. H -3.14523 0.13639 1.10227 H -3.14523 0.13639 -1.10227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.35 estimate D2E/DX2 ! ! R2 R(1,3) 1.35 estimate D2E/DX2 ! ! R3 R(1,4) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.595238 -0.500000 0.000000 2 1 0 -3.145254 -1.772798 0.000000 3 1 0 -3.145230 0.136390 1.102271 4 1 0 -3.145230 0.136390 -1.102271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.350000 0.000000 3 H 1.350000 2.204541 0.000000 4 H 1.350000 2.204541 2.204541 0.000000 Stoichiometry H3P Framework group C3[C3(P),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 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 15 0 0.000000 0.000000 0.075000 2 1 0 0.000000 1.272792 -0.375000 3 1 0 -1.102270 -0.636396 -0.375000 4 1 0 1.102270 -0.636396 -0.375000 --------------------------------------------------------------------- Rotational constants (GHZ): 168.0776478 168.0776478 103.1800615 Standard basis: 6-31G(d,p) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 18.3593598954 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.14D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) (A) (E) (E) (A) Virtual (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=1062486. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.121797424 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) (A) (E) (E) (A) Virtual (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.06658 -6.54664 -4.70876 -4.70876 -4.70281 Alpha occ. eigenvalues -- -0.65816 -0.42252 -0.42252 -0.22995 Alpha virt. eigenvalues -- 0.05866 0.05866 0.08739 0.24573 0.27102 Alpha virt. eigenvalues -- 0.27102 0.32642 0.63092 0.63092 0.68770 Alpha virt. eigenvalues -- 0.68770 0.74540 0.93234 1.21785 1.21785 Alpha virt. eigenvalues -- 1.92147 2.03488 2.03488 2.18834 2.25122 Alpha virt. eigenvalues -- 2.25122 2.59955 2.90806 2.90806 3.53323 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.06658 -6.54664 -4.70876 -4.70876 -4.70281 1 1 P 1S 0.99625 -0.27410 0.00000 0.00000 -0.00271 2 2S 0.01420 1.02297 0.00000 0.00000 0.01033 3 2PX 0.00000 0.00000 0.00000 0.99158 0.00000 4 2PY 0.00000 0.00000 0.99158 0.00000 0.00000 5 2PZ -0.00006 -0.00937 0.00000 0.00000 0.99211 6 3S -0.02689 0.07952 0.00000 0.00000 -0.00207 7 3PX 0.00000 0.00000 0.00000 0.02948 0.00000 8 3PY 0.00000 0.00000 0.02948 0.00000 0.00000 9 3PZ -0.00005 -0.00084 0.00000 0.00000 0.02742 10 4S 0.00434 -0.01894 0.00000 0.00000 0.00095 11 4PX 0.00000 0.00000 0.00000 -0.00817 0.00000 12 4PY 0.00000 0.00000 -0.00817 0.00000 0.00000 13 4PZ -0.00017 0.00141 0.00000 0.00000 -0.00780 14 5XX 0.00955 -0.01980 -0.00081 0.00000 0.00105 15 5YY 0.00955 -0.01980 0.00081 0.00000 0.00105 16 5ZZ 0.00945 -0.02030 0.00000 0.00000 -0.00044 17 5XY 0.00000 0.00000 0.00000 -0.00093 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00159 0.00000 19 5YZ 0.00000 0.00000 -0.00159 0.00000 0.00000 20 2 H 1S 0.00015 -0.00092 -0.00162 0.00000 0.00028 21 2S -0.00041 0.00236 0.00080 0.00000 -0.00050 22 3PX 0.00000 0.00000 0.00000 -0.00041 0.00000 23 3PY 0.00018 -0.00039 0.00007 0.00000 0.00011 24 3PZ -0.00006 0.00009 -0.00006 0.00000 -0.00044 25 3 H 1S 0.00015 -0.00092 0.00081 0.00140 0.00028 26 2S -0.00041 0.00236 -0.00040 -0.00069 -0.00050 27 3PX -0.00016 0.00034 0.00021 -0.00005 -0.00009 28 3PY -0.00009 0.00019 -0.00029 0.00021 -0.00005 29 3PZ -0.00006 0.00009 0.00003 0.00005 -0.00044 30 4 H 1S 0.00015 -0.00092 0.00081 -0.00140 0.00028 31 2S -0.00041 0.00236 -0.00040 0.00069 -0.00050 32 3PX 0.00016 -0.00034 -0.00021 -0.00005 0.00009 33 3PY -0.00009 0.00019 -0.00029 -0.00021 -0.00005 34 3PZ -0.00006 0.00009 0.00003 -0.00005 -0.00044 6 7 8 9 10 O O O O V Eigenvalues -- -0.65816 -0.42252 -0.42252 -0.22995 0.05866 1 1 P 1S 0.06578 0.00000 0.00000 0.02374 0.00000 2 2S -0.30050 0.00000 0.00000 -0.10546 0.00000 3 2PX 0.00000 -0.19136 0.00000 0.00000 -0.12350 4 2PY 0.00000 0.00000 -0.19136 0.00000 0.00000 5 2PZ 0.04119 0.00000 0.00000 -0.22466 0.00000 6 3S 0.61774 0.00000 0.00000 0.26429 0.00000 7 3PX 0.00000 0.46224 0.00000 0.00000 0.35900 8 3PY 0.00000 0.00000 0.46224 0.00000 0.00000 9 3PZ -0.09568 0.00000 0.00000 0.57821 0.00000 10 4S 0.17483 0.00000 0.00000 0.20755 0.00000 11 4PX 0.00000 0.07570 0.00000 0.00000 1.38172 12 4PY 0.00000 0.00000 0.07570 0.00000 0.00000 13 4PZ -0.00421 0.00000 0.00000 0.40783 0.00000 14 5XX 0.00093 0.00000 -0.05056 0.00264 0.00000 15 5YY 0.00093 0.00000 0.05056 0.00264 0.00000 16 5ZZ -0.03091 0.00000 0.00000 -0.01467 0.00000 17 5XY 0.00000 -0.05838 0.00000 0.00000 0.14258 18 5XZ 0.00000 -0.05307 0.00000 0.00000 0.07163 19 5YZ 0.00000 0.00000 -0.05307 0.00000 0.00000 20 2 H 1S 0.14256 0.00000 0.28908 -0.07677 0.00000 21 2S 0.07158 0.00000 0.27878 -0.07785 0.00000 22 3PX 0.00000 0.00465 0.00000 0.00000 0.02367 23 3PY -0.01253 0.00000 -0.01071 0.00520 0.00000 24 3PZ 0.00415 0.00000 0.00524 0.01045 0.00000 25 3 H 1S 0.14256 -0.25035 -0.14454 -0.07677 0.14567 26 2S 0.07158 -0.24143 -0.13939 -0.07785 1.08853 27 3PX 0.01085 -0.00687 -0.00665 -0.00451 0.00615 28 3PY 0.00626 -0.00665 0.00081 -0.00260 -0.01012 29 3PZ 0.00415 -0.00454 -0.00262 0.01045 -0.00677 30 4 H 1S 0.14256 0.25035 -0.14454 -0.07677 -0.14567 31 2S 0.07158 0.24143 -0.13939 -0.07785 -1.08853 32 3PX -0.01085 -0.00687 0.00665 0.00451 0.00615 33 3PY 0.00626 0.00665 0.00081 -0.00260 0.01012 34 3PZ 0.00415 0.00454 -0.00262 0.01045 0.00677 11 12 13 14 15 V V V V V Eigenvalues -- 0.05866 0.08739 0.24573 0.27102 0.27102 1 1 P 1S 0.00000 0.04917 -0.04891 0.00000 0.00000 2 2S 0.00000 -0.19314 -0.02075 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.27658 0.00000 4 2PY -0.12350 0.00000 0.00000 0.00000 -0.27658 5 2PZ 0.00000 0.07351 -0.09113 0.00000 0.00000 6 3S 0.00000 0.68079 -1.42797 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.18410 0.00000 8 3PY 0.35899 0.00000 -0.00001 0.00000 1.18410 9 3PZ 0.00000 -0.24583 0.39647 0.00000 0.00001 10 4S 0.00000 1.60350 3.05967 0.00000 0.00001 11 4PX 0.00000 0.00000 0.00000 -1.07924 0.00000 12 4PY 1.38173 0.00000 0.00001 0.00000 -1.07924 13 4PZ 0.00000 -0.71011 -0.95715 0.00000 -0.00001 14 5XX 0.12348 -0.04923 -0.08841 0.00000 -0.03512 15 5YY -0.12348 -0.04923 -0.08841 0.00000 0.03512 16 5ZZ 0.00000 0.10711 0.13311 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.04055 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.05034 0.00000 19 5YZ 0.07163 0.00000 0.00000 0.00000 -0.05034 20 2 H 1S -0.16820 -0.12517 -0.13201 0.00000 0.09495 21 2S -1.25693 -1.09849 -0.71509 0.00000 -0.22646 22 3PX 0.00000 0.00000 0.00000 0.00550 0.00000 23 3PY 0.00030 -0.01022 0.01607 0.00000 -0.02559 24 3PZ 0.00782 -0.00973 -0.01671 0.00000 0.01001 25 3 H 1S 0.08410 -0.12517 -0.13201 -0.08223 -0.04748 26 2S 0.62846 -1.09850 -0.71509 0.19612 0.11323 27 3PX -0.01012 0.00885 -0.01392 -0.01781 -0.01346 28 3PY 0.01783 0.00511 -0.00804 -0.01346 -0.00227 29 3PZ -0.00391 -0.00973 -0.01671 -0.00867 -0.00500 30 4 H 1S 0.08410 -0.12517 -0.13201 0.08223 -0.04748 31 2S 0.62846 -1.09850 -0.71509 -0.19612 0.11323 32 3PX 0.01012 -0.00885 0.01392 -0.01781 0.01346 33 3PY 0.01783 0.00511 -0.00804 0.01346 -0.00227 34 3PZ -0.00391 -0.00973 -0.01671 0.00867 -0.00500 16 17 18 19 20 V V V V V Eigenvalues -- 0.32642 0.63092 0.63092 0.68770 0.68770 1 1 P 1S 0.02599 0.00000 0.00000 0.00000 0.00000 2 2S -0.01673 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.01007 0.00000 0.09834 0.00000 4 2PY 0.00000 0.00000 0.01007 0.00000 -0.09834 5 2PZ -0.27275 0.00000 0.00000 0.00000 0.00000 6 3S 0.67105 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.03553 0.00000 -0.34974 0.00000 8 3PY -0.00001 0.00000 -0.03553 0.00000 0.34974 9 3PZ 1.16329 0.00000 0.00000 0.00000 0.00000 10 4S -1.13742 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.34727 0.00000 1.31762 0.00000 12 4PY 0.00000 0.00000 0.34727 0.00000 -1.31762 13 4PZ -1.01430 0.00000 0.00000 0.00000 0.00000 14 5XX 0.04452 0.00000 -0.57836 0.00000 0.40634 15 5YY 0.04452 0.00000 0.57836 0.00000 -0.40634 16 5ZZ -0.08277 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.66784 0.00000 -0.46920 0.00000 18 5XZ 0.00000 -0.65456 0.00000 -0.60437 0.00000 19 5YZ 0.00000 0.00000 0.65456 0.00000 0.60437 20 2 H 1S 0.01834 0.00000 0.11450 0.00000 -0.51473 21 2S 0.22436 0.00000 -0.42119 0.00000 1.59438 22 3PX 0.00000 0.08777 0.00000 -0.01219 0.00000 23 3PY 0.00599 0.00000 0.02485 0.00000 0.01256 24 3PZ 0.01094 0.00000 0.08101 0.00000 0.03288 25 3 H 1S 0.01834 0.09916 -0.05725 -0.44577 0.25737 26 2S 0.22436 -0.36476 0.21059 1.38077 -0.79719 27 3PX -0.00518 0.00331 0.04876 -0.01246 0.00016 28 3PY -0.00299 -0.04876 -0.05962 -0.00016 0.01228 29 3PZ 0.01094 0.07016 -0.04051 0.02848 -0.01644 30 4 H 1S 0.01834 -0.09916 -0.05725 0.44577 0.25737 31 2S 0.22436 0.36476 0.21059 -1.38077 -0.79719 32 3PX 0.00518 0.00331 -0.04876 -0.01246 -0.00016 33 3PY -0.00299 0.04876 -0.05962 0.00016 0.01228 34 3PZ 0.01094 -0.07016 -0.04051 -0.02848 -0.01644 21 22 23 24 25 V V V V V Eigenvalues -- 0.74540 0.93234 1.21785 1.21785 1.92147 1 1 P 1S -0.02566 -0.02784 0.00000 0.00000 0.00000 2 2S 0.00063 0.09648 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.10343 0.00000 4 2PY 0.00000 0.00000 0.10343 0.00000 0.00000 5 2PZ -0.00855 -0.07380 0.00000 0.00000 0.00000 6 3S -0.75137 -0.51376 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.33497 0.00000 8 3PY 0.00000 0.00000 -0.33497 0.00000 0.00000 9 3PZ 0.01936 0.25288 0.00000 0.00000 0.00000 10 4S 2.83722 1.63588 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.31044 0.00000 12 4PY 0.00000 0.00000 0.31044 0.00000 0.00000 13 4PZ -0.72373 -0.44856 0.00000 0.00000 0.00000 14 5XX 0.45467 -0.20095 0.50045 0.00000 0.00000 15 5YY 0.45467 -0.20095 -0.50045 0.00000 0.00000 16 5ZZ -0.85515 0.51258 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.57787 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.42877 0.00000 19 5YZ 0.00000 0.00000 0.42877 0.00000 0.00000 20 2 H 1S 0.26519 0.74446 1.04820 0.00000 0.00000 21 2S -1.29409 -1.05491 -0.88352 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.04668 0.57757 23 3PY 0.00771 0.00395 0.10945 0.00000 0.00000 24 3PZ 0.04047 -0.03697 -0.01429 0.00000 0.00000 25 3 H 1S 0.26519 0.74446 -0.52410 0.90777 0.00000 26 2S -1.29409 -1.05491 0.44176 -0.76515 0.00000 27 3PX -0.00668 -0.00342 0.02718 -0.09376 -0.28878 28 3PY -0.00386 -0.00198 0.06237 -0.02718 0.50019 29 3PZ 0.04047 -0.03697 0.00714 -0.01238 0.00000 30 4 H 1S 0.26519 0.74446 -0.52410 -0.90777 0.00000 31 2S -1.29409 -1.05491 0.44176 0.76515 0.00000 32 3PX 0.00668 0.00342 -0.02718 -0.09376 -0.28878 33 3PY -0.00386 -0.00198 0.06237 0.02718 -0.50019 34 3PZ 0.04047 -0.03697 0.00714 0.01238 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.03488 2.03488 2.18834 2.25122 2.25122 1 1 P 1S 0.00000 0.00000 -0.00528 0.00000 0.00000 2 2S 0.00000 0.00000 0.00505 0.00000 0.00000 3 2PX -0.01977 0.00000 0.00000 0.01899 0.00000 4 2PY 0.00000 0.01977 0.00000 0.00000 0.01899 5 2PZ 0.00000 0.00000 0.04227 0.00000 0.00000 6 3S 0.00000 0.00000 -0.15691 0.00000 0.00000 7 3PX 0.05767 0.00000 0.00000 -0.04982 0.00000 8 3PY 0.00000 -0.05767 0.00000 0.00000 -0.04982 9 3PZ 0.00000 0.00000 -0.12798 0.00000 0.00000 10 4S 0.00000 0.00000 0.42452 0.00000 0.00000 11 4PX 0.20429 0.00000 0.00000 -0.22404 0.00000 12 4PY 0.00000 -0.20429 0.00000 0.00000 -0.22404 13 4PZ 0.00000 0.00000 -0.24441 0.00000 0.00000 14 5XX 0.00000 -0.03658 -0.13568 0.00000 -0.32263 15 5YY 0.00000 0.03658 -0.13568 0.00000 0.32263 16 5ZZ 0.00000 0.00000 0.29864 0.00000 0.00000 17 5XY 0.04224 0.00000 0.00000 -0.37254 0.00000 18 5XZ 0.22031 0.00000 0.00000 0.23700 0.00000 19 5YZ 0.00000 -0.22031 0.00000 0.00000 0.23700 20 2 H 1S 0.00000 -0.06002 0.04544 0.00000 -0.05977 21 2S 0.00000 0.17331 -0.18920 0.00000 0.17975 22 3PX -0.35177 0.00000 0.00000 0.77716 0.00000 23 3PY 0.00000 0.27130 0.15881 0.00000 -0.08471 24 3PZ 0.00000 0.70188 0.58261 0.00000 -0.34498 25 3 H 1S -0.05198 0.03001 0.04544 0.05176 0.02988 26 2S 0.15009 -0.08665 -0.18920 -0.15567 -0.08988 27 3PX -0.29142 -0.03484 -0.13753 0.13075 -0.37320 28 3PY 0.03484 0.33165 -0.07941 -0.37320 0.56169 29 3PZ 0.60785 -0.35094 0.58261 0.29876 0.17249 30 4 H 1S 0.05198 0.03001 0.04544 -0.05176 0.02988 31 2S -0.15009 -0.08665 -0.18920 0.15567 -0.08988 32 3PX -0.29142 0.03484 0.13753 0.13075 0.37320 33 3PY -0.03484 0.33165 -0.07941 0.37320 0.56169 34 3PZ -0.60785 -0.35094 0.58261 -0.29876 0.17249 31 32 33 34 V V V V Eigenvalues -- 2.59955 2.90806 2.90806 3.53323 1 1 P 1S 0.04532 0.00000 0.00000 0.16559 2 2S -0.17823 0.00000 0.00000 -0.65664 3 2PX 0.00000 0.00000 -0.17249 0.00000 4 2PY 0.00000 -0.17249 0.00000 0.00000 5 2PZ 0.07037 0.00000 0.00000 -0.02766 6 3S 1.17056 0.00000 0.00000 7.19743 7 3PX 0.00000 0.00000 0.92706 0.00000 8 3PY 0.00000 0.92706 0.00000 0.00000 9 3PZ -0.38915 0.00000 0.00000 0.15243 10 4S 0.77154 0.00000 0.00000 -0.58285 11 4PX 0.00000 0.00000 0.09990 0.00000 12 4PY 0.00000 0.09990 0.00000 0.00000 13 4PZ -0.14932 0.00000 0.00000 -0.02283 14 5XX -0.07516 -0.55299 0.00000 -3.15398 15 5YY -0.07516 0.55299 0.00000 -3.15398 16 5ZZ -0.53982 0.00000 0.00000 -2.97054 17 5XY 0.00000 0.00000 -0.63854 0.00000 18 5XZ 0.00000 0.00000 -0.46527 0.00000 19 5YZ 0.00000 -0.46527 0.00000 0.00000 20 2 H 1S -0.03568 -0.35444 0.00000 0.10101 21 2S -0.54974 -0.48580 0.00000 0.04088 22 3PX 0.00000 0.00000 -0.04681 0.00000 23 3PY 0.65192 1.00648 0.00000 -0.24412 24 3PZ -0.17917 -0.36489 0.00000 0.08514 25 3 H 1S -0.03568 0.17722 0.30695 0.10101 26 2S -0.54974 0.24290 0.42071 0.04088 27 3PX -0.56458 0.45609 0.74315 0.21141 28 3PY -0.32596 0.21651 0.45609 0.12206 29 3PZ -0.17917 0.18244 0.31600 0.08514 30 4 H 1S -0.03568 0.17722 -0.30695 0.10101 31 2S -0.54974 0.24290 -0.42071 0.04088 32 3PX 0.56458 -0.45609 0.74315 -0.21141 33 3PY -0.32596 0.21651 -0.45609 0.12206 34 3PZ -0.17917 0.18244 -0.31600 0.08514 Density Matrix: 1 2 3 4 5 1 1 P 1S 2.14509 2 2S -0.57708 2.29638 3 2PX 0.00000 0.00000 2.03970 4 2PY 0.00000 0.00000 0.00000 2.03970 5 2PZ -0.00560 0.02396 0.00000 0.00000 2.07306 6 3S -0.00334 -0.26511 0.00000 0.00000 -0.07346 7 3PX 0.00000 0.00000 -0.11845 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11845 0.00000 9 3PZ 0.01508 -0.06560 0.00000 0.00000 -0.21326 10 4S 0.05189 -0.18745 0.00000 0.00000 -0.07661 11 4PX 0.00000 0.00000 -0.04516 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.04516 0.00000 13 4PZ 0.01774 -0.08078 0.00000 0.00000 -0.19910 14 5XX 0.03013 -0.04133 0.00000 0.01775 0.00134 15 5YY 0.03013 -0.04133 0.00000 -0.01775 0.00134 16 5ZZ 0.02520 -0.01960 0.00000 0.00000 0.00356 17 5XY 0.00000 0.00000 0.02050 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01716 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01716 0.00000 20 2 H 1S 0.01592 -0.07136 0.00000 -0.11385 0.04680 21 2S 0.00361 -0.02179 0.00000 -0.10511 0.03983 22 3PX 0.00000 0.00000 -0.00259 0.00000 0.00000 23 3PY -0.00082 0.00564 0.00000 0.00423 -0.00315 24 3PZ 0.00088 -0.00452 0.00000 -0.00211 -0.00522 25 3 H 1S 0.01592 -0.07136 0.09859 0.05692 0.04680 26 2S 0.00361 -0.02179 0.09103 0.05256 0.03983 27 3PX 0.00071 -0.00489 0.00252 0.00295 0.00272 28 3PY 0.00041 -0.00282 0.00295 -0.00089 0.00157 29 3PZ 0.00088 -0.00452 0.00183 0.00106 -0.00522 30 4 H 1S 0.01592 -0.07136 -0.09859 0.05692 0.04680 31 2S 0.00361 -0.02179 -0.09103 0.05256 0.03983 32 3PX -0.00071 0.00489 0.00252 -0.00295 -0.00272 33 3PY 0.00041 -0.00282 -0.00295 -0.00089 0.00157 34 3PZ 0.00088 -0.00452 -0.00183 0.00106 -0.00522 6 7 8 9 10 6 3S 0.91700 7 3PX 0.00000 0.42907 8 3PY 0.00000 0.00000 0.42907 9 3PZ 0.18717 0.00000 0.00000 0.68846 10 4S 0.32245 0.00000 0.00000 0.20664 0.14804 11 4PX 0.00000 0.06950 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.06950 0.00000 0.00000 13 4PZ 0.21063 0.00000 0.00000 0.47200 0.16775 14 5XX -0.00112 0.00000 -0.04679 0.00296 0.00226 15 5YY -0.00112 0.00000 0.04679 0.00296 0.00226 16 5ZZ -0.04968 0.00000 0.00000 -0.01104 -0.01605 17 5XY 0.00000 -0.05403 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.04916 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.04916 0.00000 0.00000 20 2 H 1S 0.13540 0.00000 0.26715 -0.11604 0.01802 21 2S 0.04768 0.00000 0.25777 -0.10376 -0.00738 22 3PX 0.00000 0.00427 0.00000 0.00000 0.00000 23 3PY -0.01280 0.00000 -0.00989 0.00842 -0.00220 24 3PZ 0.01067 0.00000 0.00484 0.01126 0.00578 25 3 H 1S 0.13540 -0.23136 -0.13357 -0.11604 0.01802 26 2S 0.04768 -0.22324 -0.12889 -0.10376 -0.00738 27 3PX 0.01108 -0.00635 -0.00614 -0.00729 0.00191 28 3PY 0.00640 -0.00614 0.00073 -0.00421 0.00110 29 3PZ 0.01067 -0.00419 -0.00242 0.01126 0.00578 30 4 H 1S 0.13540 0.23136 -0.13357 -0.11604 0.01802 31 2S 0.04768 0.22324 -0.12889 -0.10376 -0.00738 32 3PX -0.01108 -0.00635 0.00614 0.00729 -0.00191 33 3PY 0.00640 0.00614 0.00073 -0.00421 0.00110 34 3PZ 0.01067 0.00419 -0.00242 0.01126 0.00578 11 12 13 14 15 11 4PX 0.01159 12 4PY 0.00000 0.01159 13 4PZ 0.00000 0.00000 0.33281 14 5XX 0.00000 -0.00764 0.00207 0.00610 15 5YY 0.00000 0.00764 0.00207 -0.00413 0.00610 16 5ZZ 0.00000 0.00000 -0.01176 0.00085 0.00085 17 5XY -0.00882 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00801 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00801 0.00000 0.00537 -0.00537 20 2 H 1S 0.00000 0.04379 -0.06383 -0.02933 0.02913 21 2S 0.00000 0.04219 -0.06409 -0.02857 0.02781 22 3PX 0.00071 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00162 0.00435 0.00111 -0.00106 24 3PZ 0.00000 0.00079 0.00849 -0.00047 0.00059 25 3 H 1S -0.03792 -0.02190 -0.06383 0.01451 -0.01471 26 2S -0.03654 -0.02110 -0.06409 0.01372 -0.01447 27 3PX -0.00104 -0.00101 -0.00376 0.00065 -0.00069 28 3PY -0.00101 0.00013 -0.00217 -0.00009 0.00007 29 3PZ -0.00069 -0.00040 0.00849 0.00032 -0.00021 30 4 H 1S 0.03792 -0.02190 -0.06383 0.01451 -0.01471 31 2S 0.03654 -0.02110 -0.06409 0.01372 -0.01447 32 3PX -0.00104 0.00101 0.00376 -0.00065 0.00069 33 3PY 0.00101 0.00013 -0.00217 -0.00009 0.00007 34 3PZ 0.00069 -0.00040 0.00849 0.00032 -0.00021 16 17 18 19 20 16 5ZZ 0.00334 17 5XY 0.00000 0.00682 18 5XZ 0.00000 0.00620 0.00564 19 5YZ 0.00000 0.00000 0.00000 0.00564 20 2 H 1S -0.00652 0.00000 0.00000 -0.03068 0.21957 21 2S -0.00224 0.00000 0.00000 -0.02959 0.19353 22 3PX 0.00000 -0.00054 -0.00049 0.00000 0.00000 23 3PY 0.00064 0.00000 0.00000 0.00114 -0.01056 24 3PZ -0.00057 0.00000 0.00000 -0.00056 0.00261 25 3 H 1S -0.00652 0.02923 0.02657 0.01534 -0.03113 26 2S -0.00224 0.02819 0.02563 0.01480 -0.04823 27 3PX -0.00055 0.00080 0.00073 0.00071 -0.00006 28 3PY -0.00032 0.00078 0.00071 -0.00009 0.00265 29 3PZ -0.00057 0.00053 0.00048 0.00028 -0.00194 30 4 H 1S -0.00652 -0.02923 -0.02657 0.01534 -0.03113 31 2S -0.00224 -0.02819 -0.02563 0.01480 -0.04823 32 3PX 0.00055 0.00080 0.00073 -0.00071 0.00006 33 3PY -0.00032 -0.00078 -0.00071 -0.00009 0.00265 34 3PZ -0.00057 -0.00053 -0.00048 0.00028 -0.00194 21 22 23 24 25 21 2S 0.17782 22 3PX 0.00000 0.00004 23 3PY -0.00858 0.00000 0.00060 24 3PZ 0.00189 0.00000 -0.00011 0.00031 25 3 H 1S -0.04823 -0.00233 -0.00127 -0.00194 0.21957 26 2S -0.05534 -0.00224 0.00038 -0.00249 0.19353 27 3PX -0.00145 -0.00006 -0.00018 -0.00007 0.00915 28 3PY 0.00175 -0.00006 -0.00020 0.00001 0.00528 29 3PZ -0.00249 -0.00004 0.00006 0.00023 0.00261 30 4 H 1S -0.04823 0.00233 -0.00127 -0.00194 -0.03113 31 2S -0.05534 0.00224 0.00038 -0.00249 -0.04823 32 3PX 0.00145 -0.00006 0.00018 0.00007 -0.00227 33 3PY 0.00175 0.00006 -0.00020 0.00001 -0.00138 34 3PZ -0.00249 0.00004 0.00006 0.00023 -0.00194 26 27 28 29 30 26 2S 0.17782 27 3PX 0.00743 0.00046 28 3PY 0.00429 0.00024 0.00018 29 3PZ 0.00189 0.00009 0.00005 0.00031 30 4 H 1S -0.04823 0.00227 -0.00138 -0.00194 0.21957 31 2S -0.05534 0.00079 -0.00213 -0.00249 0.19353 32 3PX -0.00079 -0.00027 -0.00006 0.00003 -0.00915 33 3PY -0.00213 0.00006 0.00001 -0.00007 0.00528 34 3PZ -0.00249 -0.00003 -0.00007 0.00023 0.00261 31 32 33 34 31 2S 0.17782 32 3PX -0.00743 0.00046 33 3PY 0.00429 -0.00024 0.00018 34 3PZ 0.00189 -0.00009 0.00005 0.00031 Full Mulliken population analysis: 1 2 3 4 5 1 1 P 1S 2.14509 2 2S -0.14859 2.29638 3 2PX 0.00000 0.00000 2.03970 4 2PY 0.00000 0.00000 0.00000 2.03970 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.07306 6 3S -0.00002 -0.08067 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.03525 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03525 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06347 10 4S 0.00165 -0.04740 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00331 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00331 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01459 14 5XX 0.00007 -0.00659 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00659 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00313 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00003 -0.00178 0.00000 -0.00316 -0.00046 21 2S 0.00006 -0.00286 0.00000 -0.00477 -0.00064 22 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 3PY 0.00000 -0.00015 0.00000 -0.00016 -0.00005 24 3PZ 0.00000 -0.00004 0.00000 -0.00003 0.00000 25 3 H 1S 0.00003 -0.00178 -0.00237 -0.00079 -0.00046 26 2S 0.00006 -0.00286 -0.00358 -0.00119 -0.00064 27 3PX 0.00000 -0.00011 -0.00007 -0.00005 -0.00004 28 3PY 0.00000 -0.00004 -0.00005 0.00000 -0.00001 29 3PZ 0.00000 -0.00004 -0.00002 -0.00001 0.00000 30 4 H 1S 0.00003 -0.00178 -0.00237 -0.00079 -0.00046 31 2S 0.00006 -0.00286 -0.00358 -0.00119 -0.00064 32 3PX 0.00000 -0.00011 -0.00007 -0.00005 -0.00004 33 3PY 0.00000 -0.00004 -0.00005 0.00000 -0.00001 34 3PZ 0.00000 -0.00004 -0.00002 -0.00001 0.00000 6 7 8 9 10 6 3S 0.91700 7 3PX 0.00000 0.42907 8 3PY 0.00000 0.00000 0.42907 9 3PZ 0.00000 0.00000 0.00000 0.68846 10 4S 0.27080 0.00000 0.00000 0.00000 0.14804 11 4PX 0.00000 0.04564 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04564 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.30998 0.00000 14 5XX -0.00082 0.00000 0.00000 0.00000 0.00135 15 5YY -0.00082 0.00000 0.00000 0.00000 0.00135 16 5ZZ -0.03641 0.00000 0.00000 0.00000 -0.00961 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.03184 0.00000 0.09725 0.01493 0.00523 21 2S 0.02370 0.00000 0.10522 0.01497 -0.00474 22 3PX 0.00000 0.00051 0.00000 0.00000 0.00000 23 3PY 0.00235 0.00000 0.00227 0.00104 0.00021 24 3PZ 0.00069 0.00000 0.00060 0.00086 0.00019 25 3 H 1S 0.03184 0.07294 0.02431 0.01493 0.00523 26 2S 0.02370 0.07892 0.02631 0.01497 -0.00474 27 3PX 0.00176 0.00090 0.00093 0.00078 0.00016 28 3PY 0.00059 0.00093 0.00002 0.00026 0.00005 29 3PZ 0.00069 0.00045 0.00015 0.00086 0.00019 30 4 H 1S 0.03184 0.07294 0.02431 0.01493 0.00523 31 2S 0.02370 0.07892 0.02631 0.01497 -0.00474 32 3PX 0.00176 0.00090 0.00093 0.00078 0.00016 33 3PY 0.00059 0.00093 0.00002 0.00026 0.00005 34 3PZ 0.00069 0.00045 0.00015 0.00086 0.00019 11 12 13 14 15 11 4PX 0.01159 12 4PY 0.00000 0.01159 13 4PZ 0.00000 0.00000 0.33281 14 5XX 0.00000 0.00000 0.00000 0.00610 15 5YY 0.00000 0.00000 0.00000 -0.00138 0.00610 16 5ZZ 0.00000 0.00000 0.00000 0.00028 0.00028 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.01691 0.00871 -0.00189 0.01035 21 2S 0.00000 0.02541 0.01364 -0.00868 0.01203 22 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00001 0.00020 -0.00006 0.00032 24 3PZ 0.00000 0.00004 0.00092 -0.00001 0.00011 25 3 H 1S 0.01268 0.00423 0.00871 0.00410 -0.00202 26 2S 0.01906 0.00635 0.01364 0.00549 -0.00486 27 3PX -0.00003 0.00006 0.00015 0.00010 -0.00010 28 3PY 0.00006 0.00001 0.00005 -0.00002 0.00000 29 3PZ 0.00003 0.00001 0.00092 0.00005 -0.00001 30 4 H 1S 0.01268 0.00423 0.00871 0.00410 -0.00202 31 2S 0.01906 0.00635 0.01364 0.00549 -0.00486 32 3PX -0.00003 0.00006 0.00015 0.00010 -0.00010 33 3PY 0.00006 0.00001 0.00005 -0.00002 0.00000 34 3PZ 0.00003 0.00001 0.00092 0.00005 -0.00001 16 17 18 19 20 16 5ZZ 0.00334 17 5XY 0.00000 0.00682 18 5XZ 0.00000 0.00000 0.00564 19 5YZ 0.00000 0.00000 0.00000 0.00564 20 2 H 1S -0.00066 0.00000 0.00000 0.00546 0.21957 21 2S -0.00072 0.00000 0.00000 0.00233 0.12740 22 3PX 0.00000 -0.00010 0.00003 0.00000 0.00000 23 3PY -0.00007 0.00000 0.00000 0.00025 0.00000 24 3PZ 0.00002 0.00000 0.00000 -0.00005 0.00000 25 3 H 1S -0.00066 0.00638 0.00410 0.00137 -0.00008 26 2S -0.00072 0.00272 0.00175 0.00058 -0.00326 27 3PX -0.00005 0.00017 0.00011 0.00009 0.00000 28 3PY -0.00002 0.00001 0.00009 0.00000 0.00001 29 3PZ 0.00002 0.00006 -0.00004 -0.00001 0.00000 30 4 H 1S -0.00066 0.00638 0.00410 0.00137 -0.00008 31 2S -0.00072 0.00272 0.00175 0.00058 -0.00326 32 3PX -0.00005 0.00017 0.00011 0.00009 0.00000 33 3PY -0.00002 0.00001 0.00009 0.00000 0.00001 34 3PZ 0.00002 0.00006 -0.00004 -0.00001 0.00000 21 22 23 24 25 21 2S 0.17782 22 3PX 0.00000 0.00004 23 3PY 0.00000 0.00000 0.00060 24 3PZ 0.00000 0.00000 0.00000 0.00031 25 3 H 1S -0.00326 0.00000 0.00000 0.00000 0.21957 26 2S -0.01365 0.00006 -0.00002 0.00000 0.12740 27 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00326 0.00000 0.00000 0.00000 -0.00008 31 2S -0.01365 0.00006 -0.00002 0.00000 -0.00326 32 3PX -0.00004 0.00000 0.00000 0.00000 0.00001 33 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.17782 27 3PX 0.00000 0.00046 28 3PY 0.00000 0.00000 0.00018 29 3PZ 0.00000 0.00000 0.00000 0.00031 30 4 H 1S -0.00326 0.00001 0.00000 0.00000 0.21957 31 2S -0.01365 0.00004 0.00000 0.00000 0.12740 32 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.17782 32 3PX 0.00000 0.00046 33 3PY 0.00000 0.00000 0.00018 34 3PZ 0.00000 0.00000 0.00000 0.00031 Gross orbital populations: 1 1 1 P 1S 1.99859 2 2S 1.98892 3 2PX 1.98895 4 2PY 1.98895 5 2PZ 1.99157 6 3S 1.24484 7 3PX 0.74825 8 3PY 0.74825 9 3PZ 1.03041 10 4S 0.36888 11 4PX 0.11761 12 4PY 0.11761 13 4PZ 0.69865 14 5XX 0.00782 15 5YY 0.00782 16 5ZZ -0.04945 17 5XY 0.02538 18 5XZ 0.01767 19 5YZ 0.01767 20 2 H 1S 0.52307 21 2S 0.44643 22 3PX 0.00069 23 3PY 0.00673 24 3PZ 0.00361 25 3 H 1S 0.52307 26 2S 0.44643 27 3PX 0.00522 28 3PY 0.00220 29 3PZ 0.00361 30 4 H 1S 0.52307 31 2S 0.44643 32 3PX 0.00522 33 3PY 0.00220 34 3PZ 0.00361 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.955191 0.367732 0.367732 0.367732 2 H 0.367732 0.653141 -0.020168 -0.020168 3 H 0.367732 -0.020168 0.653141 -0.020168 4 H 0.367732 -0.020168 -0.020168 0.653141 Mulliken charges: 1 1 P -0.058388 2 H 0.019463 3 H 0.019463 4 H 0.019463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 Electronic spatial extent (au): = 52.9649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2804 Tot= 1.2804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6960 YY= -13.6960 ZZ= -18.0723 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4588 YY= 1.4588 ZZ= -2.9175 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3711 ZZZ= -2.7313 XYY= 0.0000 XXY= -0.3711 XXZ= -0.7058 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7058 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.0038 YYYY= -28.0038 ZZZZ= -32.5506 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3768 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.3346 XXZZ= -10.2499 YYZZ= -10.2499 XXYZ= 0.3768 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.835935989544D+01 E-N=-8.521341634028D+02 KE= 3.420973341919D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.066582 106.045653 2 O -6.546640 15.678891 3 O -4.708763 14.704638 4 O -4.708763 14.704638 5 O -4.702812 14.719463 6 O -0.658164 1.626358 7 O -0.422516 1.114685 8 O -0.422516 1.114685 9 O -0.229947 1.339657 10 V 0.058663 0.803511 11 V 0.058663 0.803510 12 V 0.087385 1.412461 13 V 0.245729 1.125949 14 V 0.271019 1.777361 15 V 0.271019 1.777362 16 V 0.326423 1.880207 17 V 0.630918 1.835806 18 V 0.630918 1.835805 19 V 0.687700 1.790590 20 V 0.687701 1.790592 21 V 0.745405 1.882383 22 V 0.932336 2.515497 23 V 1.217854 2.799465 24 V 1.217854 2.799466 25 V 1.921466 2.757174 26 V 2.034880 2.886200 27 V 2.034880 2.886200 28 V 2.188337 3.073377 29 V 2.251225 3.154419 30 V 2.251225 3.154419 31 V 2.599550 4.127424 32 V 2.908056 4.356089 33 V 2.908056 4.356089 34 V 3.533225 10.631561 Total kinetic energy from orbitals= 3.420973341919D+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: Title Card Required Storage needed: 3724 in NPA, 4761 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.29656 2 P 1 S Cor( 2S) 1.99918 -7.14627 3 P 1 S Val( 3S) 1.39875 -0.46087 4 P 1 S Ryd( 4S) 0.00299 0.33159 5 P 1 S Ryd( 5S) 0.00000 3.47663 6 P 1 px Cor( 2p) 1.99992 -4.70109 7 P 1 px Val( 3p) 0.93178 -0.08955 8 P 1 px Ryd( 4p) 0.00773 0.27602 9 P 1 py Cor( 2p) 1.99992 -4.70109 10 P 1 py Val( 3p) 0.93178 -0.08955 11 P 1 py Ryd( 4p) 0.00773 0.27602 12 P 1 pz Cor( 2p) 1.99996 -4.69755 13 P 1 pz Val( 3p) 1.73196 -0.17461 14 P 1 pz Ryd( 4p) 0.01878 0.30811 15 P 1 dxy Ryd( 3d) 0.00748 0.84158 16 P 1 dxz Ryd( 3d) 0.00628 0.76507 17 P 1 dyz Ryd( 3d) 0.00628 0.76507 18 P 1 dx2y2 Ryd( 3d) 0.00748 0.84158 19 P 1 dz2 Ryd( 3d) 0.00219 0.76897 20 H 2 S Val( 1S) 0.97884 -0.11125 21 H 2 S Ryd( 2S) 0.00046 0.75376 22 H 2 px Ryd( 2p) 0.00004 2.10253 23 H 2 py Ryd( 2p) 0.00036 2.72890 24 H 2 pz Ryd( 2p) 0.00025 2.17282 25 H 3 S Val( 1S) 0.97884 -0.11125 26 H 3 S Ryd( 2S) 0.00046 0.75376 27 H 3 px Ryd( 2p) 0.00028 2.57231 28 H 3 py Ryd( 2p) 0.00012 2.25912 29 H 3 pz Ryd( 2p) 0.00025 2.17282 30 H 4 S Val( 1S) 0.97884 -0.11125 31 H 4 S Ryd( 2S) 0.00046 0.75376 32 H 4 px Ryd( 2p) 0.00028 2.57231 33 H 4 py Ryd( 2p) 0.00012 2.25912 34 H 4 pz Ryd( 2p) 0.00025 2.17282 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 -0.06015 9.99898 4.99425 0.06692 15.06015 H 2 0.02005 0.00000 0.97884 0.00111 0.97995 H 3 0.02005 0.00000 0.97884 0.00111 0.97995 H 4 0.02005 0.00000 0.97884 0.00111 0.97995 ======================================================================= * Total * 0.00000 9.99898 7.93078 0.07024 18.00000 Natural Population -------------------------------------------------------- Core 9.99898 ( 99.9898% of 10) Valence 7.93078 ( 99.1348% of 8) Natural Minimal Basis 17.92976 ( 99.6098% of 18) Natural Rydberg Basis 0.07024 ( 0.3902% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.40)3p( 3.60)3d( 0.03)4p( 0.03) H 2 1S( 0.98) H 3 1S( 0.98) H 4 1S( 0.98) 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 17.98383 0.01617 5 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99898 ( 99.990% of 10) Valence Lewis 7.98486 ( 99.811% of 8) ================== ============================ Total Lewis 17.98383 ( 99.910% of 18) ----------------------------------------------------- Valence non-Lewis 0.01370 ( 0.076% of 18) Rydberg non-Lewis 0.00247 ( 0.014% of 18) ================== ============================ Total non-Lewis 0.01617 ( 0.090% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99519) BD ( 1) P 1 - H 2 ( 51.04%) 0.7144* P 1 s( 23.50%)p 3.21( 75.50%)d 0.04( 1.00%) 0.0000 0.0001 0.4844 -0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.8072 -0.0735 0.0000 -0.3129 -0.0086 0.0000 0.0000 -0.0663 -0.0723 -0.0185 ( 48.96%) 0.6997* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0000 -0.0183 0.0046 2. (1.99519) BD ( 1) P 1 - H 3 ( 51.04%) 0.7144* P 1 s( 23.50%)p 3.21( 75.50%)d 0.04( 1.00%) 0.0000 0.0001 0.4844 -0.0190 0.0000 0.0000 -0.6991 0.0636 0.0000 -0.4036 0.0367 0.0000 -0.3129 -0.0086 0.0626 0.0574 0.0331 0.0361 -0.0185 ( 48.96%) 0.6997* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0158 0.0091 0.0046 3. (1.99519) BD ( 1) P 1 - H 4 ( 51.04%) 0.7144* P 1 s( 23.50%)p 3.21( 75.50%)d 0.04( 1.00%) 0.0000 0.0001 0.4844 -0.0190 0.0000 0.0000 0.6991 -0.0636 0.0000 -0.4036 0.0367 0.0000 -0.3129 -0.0086 -0.0626 -0.0574 0.0331 0.0361 -0.0185 ( 48.96%) 0.6997* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 -0.0158 0.0091 0.0046 4. (2.00000) CR ( 1) P 1 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 5. (1.99918) CR ( 2) P 1 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 6. (1.99992) CR ( 3) P 1 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 7. (1.99992) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99996) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99928) LP ( 1) P 1 s( 29.37%)p 2.40( 70.58%)d 0.00( 0.05%) 0.0000 0.0001 0.5412 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8346 0.0961 0.0000 0.0000 0.0000 0.0000 -0.0219 10. (0.00009) RY*( 1) P 1 s( 0.50%)p99.99( 60.18%)d79.18( 39.33%) 11. (0.00001) RY*( 2) P 1 s( 12.30%)p 2.71( 33.29%)d 4.42( 54.40%) 12. (0.00000) RY*( 3) P 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 13. (0.00000) RY*( 4) P 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 14. (0.00000) RY*( 5) P 1 s( 88.34%)p 0.07( 6.04%)d 0.06( 5.62%) 15. (0.00001) RY*( 6) P 1 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) 16. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 17. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 18. (0.00001) RY*( 9) P 1 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 19. (0.00000) RY*(10) P 1 s( 98.99%)p 0.01( 0.51%)d 0.01( 0.50%) 20. (0.00049) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0053 0.9760 0.0000 -0.1991 0.0883 21. (0.00025) RY*( 2) H 2 s( 0.05%)p99.99( 99.95%) -0.0013 0.0231 0.0000 -0.3087 -0.9509 22. (0.00004) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00001) RY*( 4) H 2 s( 4.73%)p20.16( 95.27%) 24. (0.00049) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0053 0.9760 0.1724 0.0995 0.0883 25. (0.00025) RY*( 2) H 3 s( 0.05%)p99.99( 99.95%) -0.0013 0.0231 0.2673 0.1543 -0.9509 26. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00001) RY*( 4) H 3 s( 4.73%)p20.16( 95.27%) 28. (0.00049) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0053 0.9760 -0.1724 0.0995 0.0883 29. (0.00025) RY*( 2) H 4 s( 0.05%)p99.99( 99.95%) -0.0013 0.0231 -0.2673 0.1543 -0.9509 30. (0.00004) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 31. (0.00001) RY*( 4) H 4 s( 4.73%)p20.16( 95.27%) 32. (0.00457) BD*( 1) P 1 - H 2 ( 48.96%) 0.6997* P 1 s( 23.50%)p 3.21( 75.50%)d 0.04( 1.00%) 0.0000 -0.0001 -0.4844 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8072 0.0735 0.0000 0.3129 0.0086 0.0000 0.0000 0.0663 0.0723 0.0185 ( 51.04%) -0.7144* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 0.0000 0.0183 -0.0046 33. (0.00457) BD*( 1) P 1 - H 3 ( 48.96%) 0.6997* P 1 s( 23.50%)p 3.21( 75.50%)d 0.04( 1.00%) 0.0000 -0.0001 -0.4844 0.0190 0.0000 0.0000 0.6991 -0.0636 0.0000 0.4036 -0.0367 0.0000 0.3129 0.0086 -0.0626 -0.0574 -0.0331 -0.0361 0.0185 ( 51.04%) -0.7144* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0158 -0.0091 -0.0046 34. (0.00457) BD*( 1) P 1 - H 4 ( 48.96%) 0.6997* P 1 s( 23.50%)p 3.21( 75.50%)d 0.04( 1.00%) 0.0000 -0.0001 -0.4844 0.0190 0.0000 0.0000 -0.6991 0.0636 0.0000 0.4036 -0.0367 0.0000 0.3129 0.0086 0.0626 0.0574 -0.0331 -0.0361 0.0185 ( 51.04%) -0.7144* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 0.0158 -0.0091 -0.0046 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) P 1 - H 2 109.5 90.0 113.7 90.0 4.2 -- -- -- 2. BD ( 1) P 1 - H 3 109.5 210.0 113.7 210.0 4.2 -- -- -- 3. BD ( 1) P 1 - H 4 109.5 330.0 113.7 330.0 4.2 -- -- -- 9. LP ( 1) P 1 -- -- 0.0 0.0 -- -- -- -- 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) P 1 - H 2 / 33. BD*( 1) P 1 - H 3 1.22 0.82 0.028 1. BD ( 1) P 1 - H 2 / 34. BD*( 1) P 1 - H 4 1.22 0.82 0.028 2. BD ( 1) P 1 - H 3 / 32. BD*( 1) P 1 - H 2 1.22 0.82 0.028 2. BD ( 1) P 1 - H 3 / 34. BD*( 1) P 1 - H 4 1.22 0.82 0.028 3. BD ( 1) P 1 - H 4 / 32. BD*( 1) P 1 - H 2 1.22 0.82 0.028 3. BD ( 1) P 1 - H 4 / 33. BD*( 1) P 1 - H 3 1.22 0.82 0.028 5. CR ( 2) P 1 / 20. RY*( 1) H 2 0.95 8.01 0.078 5. CR ( 2) P 1 / 24. RY*( 1) H 3 0.95 8.01 0.078 5. CR ( 2) P 1 / 28. RY*( 1) H 4 0.95 8.01 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3P) 1. BD ( 1) P 1 - H 2 1.99519 -0.53307 33(g),34(g) 2. BD ( 1) P 1 - H 3 1.99519 -0.53307 32(g),34(g) 3. BD ( 1) P 1 - H 4 1.99519 -0.53307 32(g),33(g) 4. CR ( 1) P 1 2.00000 -76.29656 5. CR ( 2) P 1 1.99918 -7.14598 20(v),24(v),28(v) 6. CR ( 3) P 1 1.99992 -4.70110 7. CR ( 4) P 1 1.99992 -4.70110 8. CR ( 5) P 1 1.99996 -4.69754 9. LP ( 1) P 1 1.99928 -0.31518 10. RY*( 1) P 1 0.00009 0.48869 11. RY*( 2) P 1 0.00001 0.56585 12. RY*( 3) P 1 0.00000 0.26057 13. RY*( 4) P 1 0.00000 0.26057 14. RY*( 5) P 1 0.00000 0.38770 15. RY*( 6) P 1 0.00001 0.82099 16. RY*( 7) P 1 0.00000 0.75577 17. RY*( 8) P 1 0.00000 0.75406 18. RY*( 9) P 1 0.00001 0.82270 19. RY*( 10) P 1 0.00000 3.44396 20. RY*( 1) H 2 0.00049 0.86660 21. RY*( 2) H 2 0.00025 2.09479 22. RY*( 3) H 2 0.00004 2.10253 23. RY*( 4) H 2 0.00001 2.69150 24. RY*( 1) H 3 0.00049 0.86660 25. RY*( 2) H 3 0.00025 2.09479 26. RY*( 3) H 3 0.00004 2.10253 27. RY*( 4) H 3 0.00001 2.69150 28. RY*( 1) H 4 0.00049 0.86660 29. RY*( 2) H 4 0.00025 2.09479 30. RY*( 3) H 4 0.00004 2.10253 31. RY*( 4) H 4 0.00001 2.69150 32. BD*( 1) P 1 - H 2 0.00457 0.28778 33. BD*( 1) P 1 - H 3 0.00457 0.28778 34. BD*( 1) P 1 - H 4 0.00457 0.28778 ------------------------------- Total Lewis 17.98383 ( 99.9102%) Valence non-Lewis 0.01370 ( 0.0761%) Rydberg non-Lewis 0.00247 ( 0.0137%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.075878053 0.000000992 0.000000000 2 1 0.025292478 -0.020699384 0.000001224 3 1 0.025292787 0.010350256 0.017925229 4 1 0.025292787 0.010348136 -0.017926453 ------------------------------------------------------------------- Cartesian Forces: Max 0.075878053 RMS 0.027328231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032584047 RMS 0.025353428 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25638 R2 0.00000 0.25638 R3 0.00000 0.00000 0.25638 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01162 ITU= 0 Eigenvalues --- 0.05728 0.16000 0.16000 0.25638 0.25638 Eigenvalues --- 0.25638 RFO step: Lambda=-2.92249611D-02 EMin= 5.72771549D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.10170660 RMS(Int)= 0.05537896 Iteration 2 RMS(Cart)= 0.05201133 RMS(Int)= 0.02082619 Iteration 3 RMS(Cart)= 0.00276633 RMS(Int)= 0.02067489 Iteration 4 RMS(Cart)= 0.00013428 RMS(Int)= 0.02067467 Iteration 5 RMS(Cart)= 0.00000625 RMS(Int)= 0.02067467 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.02067467 ClnCor: largest displacement from symmetrization is 2.06D-02 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55113 0.02795 0.00000 0.08827 0.09153 2.64266 R2 2.55113 0.02795 0.00000 0.08827 0.09153 2.64266 R3 2.55113 0.02795 0.00000 0.08827 0.09153 2.64266 A1 1.91063 -0.00333 0.00000 -0.11626 -0.16380 1.74683 A2 1.91063 -0.02328 0.00000 -0.16118 -0.16380 1.74683 A3 1.91063 -0.02328 0.00000 -0.16118 -0.16380 1.74683 D1 -2.09440 0.03258 0.00000 0.33979 0.30966 -1.78473 Item Value Threshold Converged? Maximum Force 0.032584 0.000450 NO RMS Force 0.025353 0.000300 NO Maximum Displacement 0.284250 0.001800 NO RMS Displacement 0.131731 0.001200 NO Predicted change in Energy=-1.571630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.745657 -0.499998 0.000000 2 1 0 -3.094862 -1.737760 -0.005438 3 1 0 -3.094840 0.114161 1.074645 4 1 0 -3.094839 0.123580 -1.069207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.398434 0.000000 3 H 1.398434 2.143873 0.000000 4 H 1.398434 2.143873 2.143873 0.000000 Stoichiometry H3P Framework group C3V[C3(P),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Omega: Change in point group or standard orientation. Old FWG=C03 [C3(P1),X(H3)] New FWG=C03V [C3(P1),3SGV(H1)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.108468 2 1 0 0.000000 1.237765 -0.542341 3 1 0 -1.071936 -0.618883 -0.542341 4 1 0 1.071936 -0.618883 -0.542341 --------------------------------------------------------------------- Rotational constants (GHZ): 145.1074268 145.1074268 109.1023387 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.7688172007 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.54D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Labs\IMM2\at3815_ph3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) 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) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1064138. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.141516888 A.U. after 10 cycles NFock= 10 Conv=0.22D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.033453600 0.000000402 0.000000000 2 1 0.011151157 -0.003591446 -0.000015779 3 1 0.011151221 0.001781857 0.003118057 4 1 0.011151222 0.001809187 -0.003102278 ------------------------------------------------------------------- Cartesian Forces: Max 0.033453600 RMS 0.011294853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014671932 RMS 0.010717191 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.97D-02 DEPred=-1.57D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 5.0454D-01 1.3467D+00 Trust test= 1.25D+00 RLast= 4.49D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25612 R2 -0.00026 0.25612 R3 -0.00026 -0.00026 0.25612 A1 0.03246 0.03246 0.03246 0.12660 A2 0.01836 0.01836 0.01836 -0.03465 0.13155 A3 0.01836 0.01836 0.01836 -0.03465 -0.02845 D1 0.02428 0.02428 0.02428 0.00714 -0.00787 A3 D1 A3 0.13155 D1 -0.00787 0.04124 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05430 0.13519 0.16000 0.25638 0.25638 Eigenvalues --- 0.26165 RFO step: Lambda=-6.06346298D-04 EMin= 5.43006986D-02 Quartic linear search produced a step of 0.47978. Iteration 1 RMS(Cart)= 0.09023614 RMS(Int)= 0.01624963 Iteration 2 RMS(Cart)= 0.00762078 RMS(Int)= 0.01436502 Iteration 3 RMS(Cart)= 0.00008696 RMS(Int)= 0.01436491 Iteration 4 RMS(Cart)= 0.00000233 RMS(Int)= 0.01436491 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.01436491 ClnCor: largest displacement from symmetrization is 2.71D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64266 0.00837 0.04391 -0.00828 0.04153 2.68419 R2 2.64266 0.00837 0.04391 -0.00828 0.04153 2.68419 R3 2.64266 0.00837 0.04391 -0.00828 0.04153 2.68419 A1 1.74683 -0.00506 -0.07859 0.01366 -0.10944 1.63739 A2 1.74683 -0.01467 -0.07859 -0.04327 -0.10944 1.63739 A3 1.74683 -0.01467 -0.07859 -0.04327 -0.10944 1.63739 D1 -1.78473 0.01174 0.14857 0.00490 0.14259 -1.64214 Item Value Threshold Converged? Maximum Force 0.014672 0.000450 NO RMS Force 0.010717 0.000300 NO Maximum Displacement 0.161582 0.001800 NO RMS Displacement 0.085554 0.001200 NO Predicted change in Energy=-4.616058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.831162 -0.499997 0.000000 2 1 0 -3.067618 -1.697719 -0.005262 3 1 0 -3.067596 0.094293 1.039881 4 1 0 -3.067596 0.103407 -1.034619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.420410 0.000000 3 H 1.420410 2.074520 0.000000 4 H 1.420410 2.074520 2.074520 0.000000 Stoichiometry H3P Framework group C3V[C3(P),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.127260 2 1 0 0.000000 1.197724 -0.636299 3 1 0 -1.037260 -0.598862 -0.636299 4 1 0 1.037260 -0.598862 -0.636299 --------------------------------------------------------------------- Rotational constants (GHZ): 133.8880229 133.8880229 116.5190552 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.5301071240 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.40D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Labs\IMM2\at3815_ph3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) 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) ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1064138. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -343.145046383 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003187548 0.000000038 0.000000000 2 1 0.001062506 -0.000861083 -0.000003783 3 1 0.001062521 0.000427246 0.000747600 4 1 0.001062521 0.000433799 -0.000743817 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187548 RMS 0.001146431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001297251 RMS 0.000982435 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.53D-03 DEPred=-4.62D-03 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4361D-01 Trust test= 7.65D-01 RLast= 2.48D-01 DXMaxT set to 7.44D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25307 R2 -0.00331 0.25307 R3 -0.00331 -0.00331 0.25307 A1 0.02906 0.02906 0.02906 0.12986 A2 0.01315 0.01315 0.01315 -0.02591 0.15264 A3 0.01315 0.01315 0.01315 -0.02591 -0.00736 D1 0.02030 0.02030 0.02030 0.00157 -0.01702 A3 D1 A3 0.15264 D1 -0.01702 0.03624 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07781 0.14673 0.16000 0.25426 0.25638 Eigenvalues --- 0.25638 RFO step: Lambda=-8.26717278D-06 EMin= 7.78095607D-02 Quartic linear search produced a step of 0.06980. Iteration 1 RMS(Cart)= 0.00483884 RMS(Int)= 0.00033047 Iteration 2 RMS(Cart)= 0.00002808 RMS(Int)= 0.00032951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032951 ClnCor: largest displacement from symmetrization is 4.21D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68419 0.00130 0.00290 0.00303 0.00602 2.69020 R2 2.68419 0.00130 0.00290 0.00303 0.00602 2.69020 R3 2.68419 0.00130 0.00290 0.00303 0.00602 2.69020 A1 1.63739 -0.00037 -0.00764 0.00193 -0.00659 1.63080 A2 1.63739 -0.00082 -0.00764 0.00088 -0.00659 1.63080 A3 1.63739 -0.00082 -0.00764 0.00088 -0.00659 1.63080 D1 -1.64214 0.00048 0.00995 -0.00206 0.00751 -1.63463 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.010651 0.001800 NO RMS Displacement 0.004803 0.001200 NO Predicted change in Energy=-2.119104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.836798 -0.499997 0.000000 2 1 0 -3.065762 -1.696700 -0.005258 3 1 0 -3.065741 0.093787 1.038996 4 1 0 -3.065741 0.102894 -1.033738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.423595 0.000000 3 H 1.423595 2.072754 0.000000 4 H 1.423595 2.072754 2.072754 0.000000 Stoichiometry H3P Framework group C3V[C3(P),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.128508 2 1 0 0.000000 1.196705 -0.642542 3 1 0 -1.036377 -0.598353 -0.642542 4 1 0 1.036377 -0.598353 -0.642542 --------------------------------------------------------------------- Rotational constants (GHZ): 132.9029258 132.9029258 116.7176439 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.4932613263 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.39D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Labs\IMM2\at3815_ph3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=1064138. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -343.145067578 A.U. after 7 cycles NFock= 7 Conv=0.97D-09 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000205216 0.000000002 0.000000000 2 1 0.000068404 -0.000121371 -0.000000533 3 1 0.000068406 0.000060222 0.000105376 4 1 0.000068406 0.000061146 -0.000104843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205216 RMS 0.000091444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139077 RMS 0.000091532 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -2.12D-05 DEPred=-2.12D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 1.2506D+00 5.1533D-02 Trust test= 1.00D+00 RLast= 1.72D-02 DXMaxT set to 7.44D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.24615 R2 -0.01023 0.24615 R3 -0.01023 -0.01023 0.24615 A1 0.01744 0.01744 0.01744 0.13407 A2 0.01059 0.01059 0.01059 -0.01688 0.15918 A3 0.01059 0.01059 0.01059 -0.01688 -0.00082 D1 0.00725 0.00725 0.00725 -0.00361 -0.01242 A3 D1 A3 0.15918 D1 -0.01242 0.02340 ITU= 1 1 1 0 Eigenvalues --- 0.07980 0.15553 0.16000 0.23425 0.25638 Eigenvalues --- 0.25638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.22624080D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05759 -0.05759 Iteration 1 RMS(Cart)= 0.00034939 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 ClnCor: largest displacement from symmetrization is 1.44D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69020 0.00014 0.00035 0.00027 0.00062 2.69082 R2 2.69020 0.00014 0.00035 0.00027 0.00062 2.69082 R3 2.69020 0.00014 0.00035 0.00027 0.00062 2.69082 A1 1.63080 0.00001 -0.00038 0.00036 -0.00002 1.63078 A2 1.63080 0.00002 -0.00038 0.00036 -0.00002 1.63078 A3 1.63080 0.00002 -0.00038 0.00036 -0.00002 1.63078 D1 -1.63463 -0.00001 0.00043 -0.00041 0.00002 -1.63461 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.000502 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-1.286115D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4236 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4236 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.4236 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 93.438 -DE/DX = 0.0 ! ! A2 A(2,1,4) 93.438 -DE/DX = 0.0 ! ! A3 A(3,1,4) 93.438 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -93.6576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.836798 -0.499997 0.000000 2 1 0 -3.065762 -1.696700 -0.005258 3 1 0 -3.065741 0.093787 1.038996 4 1 0 -3.065741 0.102894 -1.033738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.423595 0.000000 3 H 1.423595 2.072754 0.000000 4 H 1.423595 2.072754 2.072754 0.000000 Stoichiometry H3P Framework group C3V[C3(P),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.128508 2 1 0 0.000000 1.196705 -0.642542 3 1 0 -1.036377 -0.598353 -0.642542 4 1 0 1.036377 -0.598353 -0.642542 --------------------------------------------------------------------- Rotational constants (GHZ): 132.9029258 132.9029258 116.7176439 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.08210 -6.55597 -4.71779 -4.71779 -4.71350 Alpha occ. eigenvalues -- -0.64721 -0.38648 -0.38648 -0.27509 Alpha virt. eigenvalues -- 0.03266 0.03266 0.11620 0.28023 0.28023 Alpha virt. eigenvalues -- 0.29971 0.38091 0.63512 0.63512 0.66524 Alpha virt. eigenvalues -- 0.67591 0.67591 0.93510 1.13503 1.13503 Alpha virt. eigenvalues -- 1.96384 2.01530 2.01530 2.16486 2.16486 Alpha virt. eigenvalues -- 2.21987 2.62077 2.77262 2.77262 3.57949 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -77.08210 -6.55597 -4.71779 -4.71779 -4.71350 1 1 P 1S 0.99625 -0.27413 0.00000 0.00000 -0.00239 2 2S 0.01416 1.02335 0.00000 0.00000 0.00920 3 2PX 0.00000 0.00000 0.99180 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99180 0.00000 5 2PZ -0.00006 -0.00840 0.00000 0.00000 0.99203 6 3S -0.02695 0.07869 0.00000 0.00000 -0.00018 7 3PX 0.00000 0.00000 0.02874 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02874 0.00000 9 3PZ -0.00004 -0.00087 0.00000 0.00000 0.02776 10 4S 0.00504 -0.02292 0.00000 0.00000 0.00041 11 4PX 0.00000 0.00000 -0.00817 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00817 0.00000 13 4PZ -0.00061 0.00404 0.00000 0.00000 -0.00780 14 5XX 0.00946 -0.01916 0.00000 -0.00053 0.00017 15 5YY 0.00946 -0.01916 0.00000 0.00053 0.00017 16 5ZZ 0.00944 -0.01946 0.00000 0.00000 -0.00107 17 5XY 0.00000 0.00000 -0.00061 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00156 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00156 0.00000 20 2 H 1S 0.00022 -0.00115 0.00000 -0.00159 0.00076 21 2S -0.00073 0.00429 0.00000 0.00100 -0.00055 22 3PX 0.00000 0.00000 -0.00044 0.00000 0.00000 23 3PY 0.00014 -0.00017 0.00000 0.00036 -0.00032 24 3PZ -0.00007 0.00002 0.00000 -0.00044 -0.00024 25 3 H 1S 0.00022 -0.00115 0.00138 0.00080 0.00076 26 2S -0.00073 0.00429 -0.00087 -0.00050 -0.00055 27 3PX -0.00012 0.00015 0.00016 0.00035 0.00028 28 3PY -0.00007 0.00008 0.00035 -0.00024 0.00016 29 3PZ -0.00007 0.00002 0.00038 0.00022 -0.00024 30 4 H 1S 0.00022 -0.00115 -0.00138 0.00080 0.00076 31 2S -0.00073 0.00429 0.00087 -0.00050 -0.00055 32 3PX 0.00012 -0.00015 0.00016 -0.00035 -0.00028 33 3PY -0.00007 0.00008 -0.00035 -0.00024 0.00016 34 3PZ -0.00007 0.00002 -0.00038 0.00022 -0.00024 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (E)--V Eigenvalues -- -0.64721 -0.38648 -0.38648 -0.27509 0.03266 1 1 P 1S 0.06467 0.00000 0.00000 0.03227 0.00000 2 2S -0.29596 0.00000 0.00000 -0.14551 0.00000 3 2PX 0.00000 -0.18479 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.18479 0.00000 -0.14649 5 2PZ 0.05307 0.00000 0.00000 -0.20831 0.00000 6 3S 0.60725 0.00000 0.00000 0.35156 0.00000 7 3PX 0.00000 0.45795 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.45795 0.00000 0.41647 9 3PZ -0.12431 0.00000 0.00000 0.52966 0.00000 10 4S 0.20184 0.00000 0.00000 0.29803 0.00000 11 4PX 0.00000 0.10760 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.10760 0.00000 1.07238 13 4PZ -0.00892 0.00000 0.00000 0.30413 0.00000 14 5XX -0.00447 0.00000 -0.03889 0.00239 0.08217 15 5YY -0.00447 0.00000 0.03889 0.00239 -0.08217 16 5ZZ -0.01088 0.00000 0.00000 -0.02418 0.00000 17 5XY 0.00000 -0.04491 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.06841 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.06841 0.00000 0.09895 20 2 H 1S 0.13411 0.00000 0.27924 -0.10417 -0.19262 21 2S 0.06663 0.00000 0.30155 -0.12086 -1.04662 22 3PX 0.00000 0.00585 0.00000 0.00000 0.00000 23 3PY -0.00989 0.00000 -0.00811 0.00574 0.00274 24 3PZ 0.00610 0.00000 0.00885 0.00568 0.00595 25 3 H 1S 0.13411 -0.24183 -0.13962 -0.10417 0.09631 26 2S 0.06663 -0.26115 -0.15077 -0.12086 0.52331 27 3PX 0.00857 -0.00462 -0.00605 -0.00497 -0.00428 28 3PY 0.00495 -0.00605 0.00236 -0.00287 0.01014 29 3PZ 0.00610 -0.00767 -0.00443 0.00568 -0.00297 30 4 H 1S 0.13411 0.24183 -0.13962 -0.10417 0.09631 31 2S 0.06663 0.26115 -0.15077 -0.12086 0.52331 32 3PX -0.00857 -0.00462 0.00605 0.00497 0.00428 33 3PY 0.00495 0.00605 0.00236 -0.00287 0.01014 34 3PZ 0.00610 0.00767 -0.00443 0.00568 -0.00297 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.03266 0.11620 0.28023 0.28023 0.29971 1 1 P 1S 0.00000 -0.05581 0.00000 0.00000 -0.00486 2 2S 0.00000 0.18390 0.00000 0.00000 0.06917 3 2PX -0.14649 0.00000 0.27664 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.27664 0.00000 5 2PZ 0.00000 -0.11522 0.00000 0.00000 0.26260 6 3S 0.00000 -0.90436 0.00000 0.00000 0.09157 7 3PX 0.41647 0.00000 -1.18847 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.18847 0.00000 9 3PZ 0.00000 0.39297 0.00000 0.00000 -1.14415 10 4S 0.00000 -1.00449 0.00000 0.00000 -1.14637 11 4PX 1.07238 0.00000 1.19574 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.19574 0.00000 13 4PZ 0.00000 0.95834 0.00000 0.00000 1.79644 14 5XX 0.00000 0.01157 0.00000 0.03917 0.01554 15 5YY 0.00000 0.01157 0.00000 -0.03917 0.01554 16 5ZZ 0.00000 -0.03441 0.00000 0.00000 -0.00013 17 5XY 0.09488 0.00000 0.04523 0.00000 0.00000 18 5XZ 0.09895 0.00000 0.07300 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.07300 0.00000 20 2 H 1S 0.00000 0.06362 0.00000 -0.09431 0.07216 21 2S 0.00000 1.03979 0.00000 0.10127 0.52466 22 3PX 0.01261 0.00000 -0.00332 0.00000 0.00000 23 3PY 0.00000 0.01544 0.00000 0.02517 -0.01523 24 3PZ 0.00000 -0.00053 0.00000 -0.01779 0.01142 25 3 H 1S 0.16681 0.06362 0.08167 0.04715 0.07216 26 2S 0.90640 1.03979 -0.08770 -0.05063 0.52466 27 3PX 0.00521 -0.01337 0.01804 0.01234 0.01319 28 3PY -0.00428 -0.00772 0.01234 0.00380 0.00762 29 3PZ -0.00515 -0.00053 0.01541 0.00890 0.01142 30 4 H 1S -0.16681 0.06362 -0.08167 0.04715 0.07216 31 2S -0.90640 1.03979 0.08770 -0.05063 0.52466 32 3PX 0.00521 0.01337 0.01804 -0.01234 -0.01319 33 3PY 0.00428 -0.00772 -0.01234 0.00380 0.00762 34 3PZ 0.00515 -0.00053 -0.01541 0.00890 0.01142 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.38091 0.63512 0.63512 0.66524 0.67591 1 1 P 1S -0.04895 0.00000 0.00000 -0.01029 0.00000 2 2S -0.09981 0.00000 0.00000 -0.03038 0.00000 3 2PX 0.00000 -0.00695 0.00000 0.00000 0.09758 4 2PY 0.00000 0.00000 -0.00695 0.00000 0.00000 5 2PZ 0.09080 0.00000 0.00000 0.01989 0.00000 6 3S -1.70485 0.00000 0.00000 -0.39396 0.00000 7 3PX 0.00000 0.02794 0.00000 0.00000 -0.35795 8 3PY 0.00000 0.00000 0.02794 0.00000 0.00000 9 3PZ -0.33046 0.00000 0.00000 -0.06083 0.00000 10 4S 4.82054 0.00000 0.00000 1.36627 0.00000 11 4PX 0.00000 -0.18587 0.00000 0.00000 1.09913 12 4PY 0.00000 0.00000 -0.18587 0.00000 0.00000 13 4PZ -1.53532 0.00000 0.00000 -0.57460 0.00000 14 5XX -0.09500 0.00000 0.69736 0.47402 0.00000 15 5YY -0.09500 0.00000 -0.69736 0.47402 0.00000 16 5ZZ 0.12778 0.00000 0.00000 -0.95639 0.00000 17 5XY 0.00000 0.80524 0.00000 0.00000 -0.32876 18 5XZ 0.00000 -0.50384 0.00000 0.00000 -0.65326 19 5YZ 0.00000 0.00000 -0.50384 0.00000 0.00000 20 2 H 1S -0.15417 0.00000 -0.08770 -0.01394 0.00000 21 2S -1.59807 0.00000 0.24552 -0.53843 0.00000 22 3PX 0.00000 0.10171 0.00000 0.00000 0.00208 23 3PY -0.00153 0.00000 -0.02818 0.03429 0.00000 24 3PZ -0.03021 0.00000 -0.05680 0.06307 0.00000 25 3 H 1S -0.15417 0.07595 0.04385 -0.01394 -0.47589 26 2S -1.59807 -0.21263 -0.12276 -0.53843 1.27061 27 3PX 0.00133 0.00429 -0.05624 -0.02970 -0.02723 28 3PY 0.00077 -0.05624 0.06924 -0.01715 -0.01692 29 3PZ -0.03021 0.04919 0.02840 0.06307 -0.00227 30 4 H 1S -0.15417 -0.07595 0.04385 -0.01394 0.47589 31 2S -1.59807 0.21263 -0.12276 -0.53843 -1.27061 32 3PX -0.00133 0.00429 0.05624 0.02970 -0.02723 33 3PY 0.00077 0.05624 0.06924 -0.01715 0.01692 34 3PZ -0.03021 -0.04919 0.02840 0.06307 0.00227 21 22 23 24 25 (E)--V (A1)--V (E)--V (E)--V (A2)--V Eigenvalues -- 0.67591 0.93510 1.13503 1.13503 1.96384 1 1 P 1S 0.00000 -0.03722 0.00000 0.00000 0.00000 2 2S 0.00000 0.04395 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.07121 0.00000 0.00000 4 2PY -0.09758 0.00000 0.00000 0.07121 0.00000 5 2PZ 0.00000 -0.09739 0.00000 0.00000 0.00000 6 3S 0.00000 -0.97951 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.20817 0.00000 0.00000 8 3PY 0.35795 0.00000 0.00000 -0.20817 0.00000 9 3PZ 0.00000 0.31909 0.00000 0.00000 0.00000 10 4S 0.00000 3.31312 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.27343 0.00000 0.00000 12 4PY -1.09913 0.00000 0.00000 0.27343 0.00000 13 4PZ 0.00000 -1.47121 0.00000 0.00000 0.00000 14 5XX 0.28472 0.04196 0.00000 0.40063 0.00000 15 5YY -0.28472 0.04196 0.00000 -0.40063 0.00000 16 5ZZ 0.00000 0.08631 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 -0.46261 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.56370 0.00000 0.00000 19 5YZ 0.65326 0.00000 0.00000 0.56370 0.00000 20 2 H 1S -0.54951 0.78831 0.00000 0.99492 0.00000 21 2S 1.46717 -1.80758 0.00000 -0.87846 0.00000 22 3PX 0.00000 0.00000 0.04369 0.00000 0.57794 23 3PY 0.03700 0.01455 0.00000 0.04956 0.00000 24 3PZ -0.00262 -0.00178 0.00000 -0.06631 0.00000 25 3 H 1S 0.27475 0.78831 0.86163 -0.49746 0.00000 26 2S -0.73359 -1.80758 -0.76077 0.43923 0.00000 27 3PX 0.01692 -0.01260 -0.02625 0.04038 -0.28897 28 3PY 0.00769 -0.00728 -0.04038 -0.02038 0.50051 29 3PZ 0.00131 -0.00178 -0.05743 0.03316 0.00000 30 4 H 1S 0.27475 0.78831 -0.86163 -0.49746 0.00000 31 2S -0.73359 -1.80758 0.76077 0.43923 0.00000 32 3PX -0.01692 0.01260 -0.02625 -0.04038 -0.28897 33 3PY 0.00769 -0.00728 0.04038 -0.02038 -0.50051 34 3PZ 0.00131 -0.00178 0.05743 0.03316 0.00000 26 27 28 29 30 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.01530 2.01530 2.16486 2.16486 2.21987 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.01670 2 2S 0.00000 0.00000 0.00000 0.00000 0.03404 3 2PX 0.00000 -0.01436 0.00000 0.00741 0.00000 4 2PY 0.01436 0.00000 0.00741 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00244 6 3S 0.00000 0.00000 0.00000 0.00000 -0.47925 7 3PX 0.00000 0.01204 0.00000 0.01526 0.00000 8 3PY -0.01204 0.00000 0.01526 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08434 10 4S 0.00000 0.00000 0.00000 0.00000 0.52657 11 4PX 0.00000 0.12587 0.00000 -0.11654 0.00000 12 4PY -0.12587 0.00000 -0.11654 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.39467 14 5XX 0.03801 0.00000 -0.28466 0.00000 -0.10929 15 5YY -0.03801 0.00000 0.28466 0.00000 -0.10929 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.40608 17 5XY 0.00000 -0.04389 0.00000 -0.32870 0.00000 18 5XZ 0.00000 0.08708 0.00000 0.17323 0.00000 19 5YZ -0.08708 0.00000 0.17323 0.00000 0.00000 20 2 H 1S 0.06860 0.00000 0.04942 0.00000 -0.01013 21 2S -0.03537 0.00000 -0.04028 0.00000 -0.16195 22 3PX 0.00000 -0.26047 0.00000 0.77840 0.00000 23 3PY 0.51406 0.00000 -0.03319 0.00000 0.12318 24 3PZ 0.58960 0.00000 -0.30353 0.00000 0.58648 25 3 H 1S -0.03430 0.05941 -0.02471 -0.04280 -0.01013 26 2S 0.01768 -0.03063 0.02014 0.03489 -0.16195 27 3PX 0.10981 -0.45066 -0.35143 0.16971 -0.10668 28 3PY 0.32387 -0.10981 0.57550 -0.35143 -0.06159 29 3PZ -0.29480 0.51061 0.15176 0.26286 0.58648 30 4 H 1S -0.03430 -0.05941 -0.02471 0.04280 -0.01013 31 2S 0.01768 0.03063 0.02014 -0.03489 -0.16195 32 3PX -0.10981 -0.45066 0.35143 0.16971 0.10668 33 3PY 0.32387 0.10981 0.57550 0.35143 -0.06159 34 3PZ -0.29480 -0.51061 0.15176 -0.26286 0.58648 31 32 33 34 (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.62077 2.77262 2.77262 3.57949 1 1 P 1S 0.05340 0.00000 0.00000 0.16199 2 2S -0.25799 0.00000 0.00000 -0.63258 3 2PX 0.00000 -0.14005 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.14005 0.00000 5 2PZ 0.11071 0.00000 0.00000 -0.05112 6 3S 1.50709 0.00000 0.00000 7.09863 7 3PX 0.00000 0.66131 0.00000 0.00000 8 3PY 0.00000 0.00000 0.66131 0.00000 9 3PZ -0.51586 0.00000 0.00000 0.24454 10 4S 1.31735 0.00000 0.00000 -0.73793 11 4PX 0.00000 0.14470 0.00000 0.00000 12 4PY 0.00000 0.00000 0.14470 0.00000 13 4PZ -0.57322 0.00000 0.00000 0.04052 14 5XX -0.55261 0.00000 -0.34778 -3.03078 15 5YY -0.55261 0.00000 0.34778 -3.03078 16 5ZZ -0.45970 0.00000 0.00000 -3.01901 17 5XY 0.00000 -0.40158 0.00000 0.00000 18 5XZ 0.00000 -0.58803 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.58803 0.00000 20 2 H 1S -0.01205 0.00000 -0.19278 0.06956 21 2S -0.75573 0.00000 -0.47269 0.11606 22 3PX 0.00000 -0.17139 0.00000 0.00000 23 3PY 0.63045 0.00000 0.79689 -0.26591 24 3PZ -0.13304 0.00000 -0.59374 0.13089 25 3 H 1S -0.01205 0.16696 0.09639 0.06956 26 2S -0.75573 0.40936 0.23634 0.11606 27 3PX -0.54599 0.55482 0.41928 0.23029 28 3PY -0.31522 0.41928 0.07068 0.13296 29 3PZ -0.13304 0.51419 0.29687 0.13089 30 4 H 1S -0.01205 -0.16696 0.09639 0.06956 31 2S -0.75573 -0.40936 0.23634 0.11606 32 3PX 0.54599 0.55482 -0.41928 -0.23029 33 3PY -0.31522 -0.41928 0.07068 0.13296 34 3PZ -0.13304 -0.51419 0.29687 0.13089 Density Matrix: 1 2 3 4 5 1 1 P 1S 2.14580 2 2S -0.58057 2.31261 3 2PX 0.00000 0.00000 2.03564 4 2PY 0.00000 0.00000 0.00000 2.03564 5 2PZ -0.00684 0.03027 0.00000 0.00000 2.06080 6 3S 0.00439 -0.30147 0.00000 0.00000 -0.08370 7 3PX 0.00000 0.00000 -0.11224 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11224 0.00000 9 3PZ 0.01838 -0.08184 0.00000 0.00000 -0.17876 10 4S 0.06795 -0.25297 0.00000 0.00000 -0.10155 11 4PX 0.00000 0.00000 -0.05597 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.05597 0.00000 13 4PZ 0.01508 -0.07512 0.00000 0.00000 -0.14320 14 5XX 0.02892 -0.03700 0.00000 0.01332 -0.00080 15 5YY 0.02892 -0.03700 0.00000 -0.01332 -0.00080 16 5ZZ 0.02651 -0.02611 0.00000 0.00000 0.00711 17 5XY 0.00000 0.00000 0.01538 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.02220 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.02220 0.00000 20 2 H 1S 0.01168 -0.05140 0.00000 -0.10636 0.05917 21 2S -0.00299 0.00448 0.00000 -0.10946 0.05627 22 3PX 0.00000 0.00000 -0.00303 0.00000 0.00000 23 3PY -0.00053 0.00383 0.00000 0.00372 -0.00408 24 3PZ 0.00100 -0.00523 0.00000 -0.00415 -0.00220 25 3 H 1S 0.01168 -0.05140 0.09211 0.05318 0.05917 26 2S -0.00299 0.00448 0.09479 0.05473 0.05627 27 3PX 0.00046 -0.00332 0.00203 0.00292 0.00353 28 3PY 0.00027 -0.00192 0.00292 -0.00134 0.00204 29 3PZ 0.00100 -0.00523 0.00359 0.00207 -0.00220 30 4 H 1S 0.01168 -0.05140 -0.09211 0.05318 0.05917 31 2S -0.00299 0.00448 -0.09479 0.05473 0.05627 32 3PX -0.00046 0.00332 0.00203 -0.00292 -0.00353 33 3PY 0.00027 -0.00192 -0.00292 -0.00134 0.00204 34 3PZ 0.00100 -0.00523 -0.00359 0.00207 -0.00220 6 7 8 9 10 6 3S 0.99852 7 3PX 0.00000 0.42109 8 3PY 0.00000 0.00000 0.42109 9 3PZ 0.22129 0.00000 0.00000 0.59352 10 4S 0.45080 0.00000 0.00000 0.26559 0.26022 11 4PX 0.00000 0.09808 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.09808 0.00000 0.00000 13 4PZ 0.20368 0.00000 0.00000 0.32395 0.17748 14 5XX -0.00727 0.00000 -0.03565 0.00368 0.00059 15 5YY -0.00727 0.00000 0.03565 0.00368 0.00059 16 5ZZ -0.03379 0.00000 0.00000 -0.02293 -0.01782 17 5XY 0.00000 -0.04117 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.06275 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.06275 0.00000 0.00000 20 2 H 1S 0.08944 0.00000 0.25566 -0.14364 -0.00790 21 2S -0.00335 0.00000 0.27624 -0.14463 -0.04535 22 3PX 0.00000 0.00533 0.00000 0.00000 0.00000 23 3PY -0.00801 0.00000 -0.00741 0.00852 -0.00056 24 3PZ 0.01141 0.00000 0.00808 0.00448 0.00584 25 3 H 1S 0.08944 -0.22141 -0.12783 -0.14364 -0.00790 26 2S -0.00335 -0.23923 -0.13812 -0.14463 -0.04535 27 3PX 0.00694 -0.00423 -0.00552 -0.00738 0.00049 28 3PY 0.00401 -0.00552 0.00214 -0.00426 0.00028 29 3PZ 0.01141 -0.00700 -0.00404 0.00448 0.00584 30 4 H 1S 0.08944 0.22141 -0.12783 -0.14364 -0.00790 31 2S -0.00335 0.23923 -0.13812 -0.14463 -0.04535 32 3PX -0.00694 -0.00423 0.00552 0.00738 -0.00049 33 3PY 0.00401 0.00552 0.00214 -0.00426 0.00028 34 3PZ 0.01141 0.00700 -0.00404 0.00448 0.00584 11 12 13 14 15 11 4PX 0.02329 12 4PY 0.00000 0.02329 13 4PZ 0.00000 0.00000 0.18531 14 5XX 0.00000 -0.00836 0.00136 0.00399 15 5YY 0.00000 0.00836 0.00136 -0.00206 0.00399 16 5ZZ 0.00000 0.00000 -0.01467 0.00091 0.00091 17 5XY -0.00965 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.01470 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01470 0.00000 0.00532 -0.00532 20 2 H 1S 0.00000 0.06012 -0.06578 -0.02336 0.02007 21 2S 0.00000 0.06488 -0.07466 -0.02481 0.02210 22 3PX 0.00127 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00175 0.00367 0.00076 -0.00051 24 3PZ 0.00000 0.00191 0.00335 -0.00072 0.00066 25 3 H 1S -0.05206 -0.03006 -0.06578 0.00921 -0.01251 26 2S -0.05618 -0.03244 -0.07466 0.01038 -0.01308 27 3PX -0.00100 -0.00131 -0.00318 0.00036 -0.00058 28 3PY -0.00131 0.00051 -0.00184 -0.00025 0.00012 29 3PZ -0.00166 -0.00096 0.00335 0.00031 -0.00037 30 4 H 1S 0.05206 -0.03006 -0.06578 0.00921 -0.01251 31 2S 0.05618 -0.03244 -0.07466 0.01038 -0.01308 32 3PX -0.00100 0.00131 0.00318 -0.00036 0.00058 33 3PY 0.00131 0.00051 -0.00184 -0.00025 0.00012 34 3PZ 0.00166 -0.00096 0.00335 0.00031 -0.00037 16 17 18 19 20 16 5ZZ 0.00234 17 5XY 0.00000 0.00403 18 5XZ 0.00000 0.00615 0.00937 19 5YZ 0.00000 0.00000 0.00000 0.00937 20 2 H 1S 0.00217 0.00000 0.00000 -0.03820 0.21363 21 2S 0.00422 0.00000 0.00000 -0.04126 0.21144 22 3PX 0.00000 -0.00052 -0.00080 0.00000 0.00000 23 3PY -0.00005 0.00000 0.00000 0.00111 -0.00838 24 3PZ -0.00041 0.00000 0.00000 -0.00121 0.00540 25 3 H 1S 0.00217 0.02172 0.03308 0.01910 -0.02030 26 2S 0.00422 0.02346 0.03573 0.02063 -0.04116 27 3PX 0.00005 0.00042 0.00063 0.00083 -0.00004 28 3PY 0.00003 0.00054 0.00083 -0.00032 0.00324 29 3PZ -0.00041 0.00069 0.00105 0.00060 -0.00202 30 4 H 1S 0.00217 -0.02172 -0.03308 0.01910 -0.02030 31 2S 0.00422 -0.02346 -0.03573 0.02063 -0.04116 32 3PX -0.00005 0.00042 0.00063 -0.00083 0.00004 33 3PY 0.00003 -0.00054 -0.00083 -0.00032 0.00324 34 3PZ -0.00041 -0.00069 -0.00105 0.00060 -0.00202 21 22 23 24 25 21 2S 0.21999 22 3PX 0.00000 0.00007 23 3PY -0.00760 0.00000 0.00039 24 3PZ 0.00478 0.00000 -0.00020 0.00030 25 3 H 1S -0.04116 -0.00283 -0.00158 -0.00202 0.21363 26 2S -0.05280 -0.00305 -0.00026 -0.00323 0.21144 27 3PX -0.00130 -0.00005 -0.00013 -0.00006 0.00726 28 3PY 0.00277 -0.00007 -0.00017 0.00007 0.00419 29 3PZ -0.00323 -0.00009 0.00002 0.00006 0.00540 30 4 H 1S -0.04116 0.00283 -0.00158 -0.00202 -0.02030 31 2S -0.05280 0.00305 -0.00026 -0.00323 -0.04116 32 3PX 0.00130 -0.00005 0.00013 0.00006 -0.00279 33 3PY 0.00277 0.00007 -0.00017 0.00007 -0.00166 34 3PZ -0.00323 0.00009 0.00002 0.00006 -0.00202 26 27 28 29 30 26 2S 0.21999 27 3PX 0.00658 0.00031 28 3PY 0.00380 0.00014 0.00015 29 3PZ 0.00478 0.00017 0.00010 0.00030 30 4 H 1S -0.04116 0.00279 -0.00166 -0.00202 0.21363 31 2S -0.05280 0.00175 -0.00251 -0.00323 0.21144 32 3PX -0.00175 -0.00023 -0.00003 -0.00003 -0.00726 33 3PY -0.00251 0.00003 0.00000 -0.00009 0.00419 34 3PZ -0.00323 0.00003 -0.00009 0.00006 0.00540 31 32 33 34 31 2S 0.21999 32 3PX -0.00658 0.00031 33 3PY 0.00380 -0.00014 0.00015 34 3PZ 0.00478 -0.00017 0.00010 0.00030 Full Mulliken population analysis: 1 2 3 4 5 1 1 P 1S 2.14580 2 2S -0.14948 2.31261 3 2PX 0.00000 0.00000 2.03564 4 2PY 0.00000 0.00000 0.00000 2.03564 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06080 6 3S 0.00003 -0.09173 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.03340 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03340 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05320 10 4S 0.00216 -0.06397 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00410 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00410 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01050 14 5XX 0.00007 -0.00590 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00590 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00416 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00001 -0.00090 0.00000 -0.00194 -0.00069 21 2S -0.00004 0.00053 0.00000 -0.00419 -0.00139 22 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 3PY 0.00000 -0.00006 0.00000 -0.00007 -0.00006 24 3PZ 0.00000 -0.00005 0.00000 -0.00006 0.00001 25 3 H 1S 0.00001 -0.00090 -0.00145 -0.00048 -0.00069 26 2S -0.00004 0.00053 -0.00314 -0.00105 -0.00139 27 3PX 0.00000 -0.00004 -0.00003 -0.00003 -0.00004 28 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 29 3PZ 0.00000 -0.00005 -0.00004 -0.00001 0.00001 30 4 H 1S 0.00001 -0.00090 -0.00145 -0.00048 -0.00069 31 2S -0.00004 0.00053 -0.00314 -0.00105 -0.00139 32 3PX 0.00000 -0.00004 -0.00003 -0.00003 -0.00004 33 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 34 3PZ 0.00000 -0.00005 -0.00004 -0.00001 0.00001 6 7 8 9 10 6 3S 0.99852 7 3PX 0.00000 0.42109 8 3PY 0.00000 0.00000 0.42109 9 3PZ 0.00000 0.00000 0.00000 0.59352 10 4S 0.37860 0.00000 0.00000 0.00000 0.26022 11 4PX 0.00000 0.06441 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.06441 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.21275 0.00000 14 5XX -0.00533 0.00000 0.00000 0.00000 0.00036 15 5YY -0.00533 0.00000 0.00000 0.00000 0.00036 16 5ZZ -0.02476 0.00000 0.00000 0.00000 -0.01066 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.01823 0.00000 0.07439 0.02693 -0.00215 21 2S -0.00155 0.00000 0.09808 0.03309 -0.02781 22 3PX 0.00000 0.00054 0.00000 0.00000 0.00000 23 3PY 0.00118 0.00000 0.00114 0.00140 0.00005 24 3PZ 0.00109 0.00000 0.00132 -0.00002 0.00031 25 3 H 1S 0.01823 0.05579 0.01860 0.02693 -0.00215 26 2S -0.00155 0.07356 0.02452 0.03309 -0.02781 27 3PX 0.00089 0.00038 0.00061 0.00105 0.00004 28 3PY 0.00030 0.00061 0.00008 0.00035 0.00001 29 3PZ 0.00109 0.00099 0.00033 -0.00002 0.00031 30 4 H 1S 0.01823 0.05579 0.01860 0.02693 -0.00215 31 2S -0.00155 0.07356 0.02452 0.03309 -0.02781 32 3PX 0.00089 0.00038 0.00061 0.00105 0.00004 33 3PY 0.00030 0.00061 0.00008 0.00035 0.00001 34 3PZ 0.00109 0.00099 0.00033 -0.00002 0.00031 11 12 13 14 15 11 4PX 0.02329 12 4PY 0.00000 0.02329 13 4PZ 0.00000 0.00000 0.18531 14 5XX 0.00000 0.00000 0.00000 0.00399 15 5YY 0.00000 0.00000 0.00000 -0.00069 0.00399 16 5ZZ 0.00000 0.00000 0.00000 0.00030 0.00030 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.02048 0.01444 -0.00121 0.00514 21 2S 0.00000 0.03512 0.02604 -0.00688 0.00843 22 3PX 0.00015 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00001 0.00026 -0.00003 0.00009 24 3PZ 0.00000 0.00013 0.00024 -0.00002 0.00014 25 3 H 1S 0.01536 0.00512 0.01444 0.00189 -0.00129 26 2S 0.02634 0.00878 0.02604 0.00369 -0.00397 27 3PX -0.00003 0.00006 0.00019 0.00003 -0.00006 28 3PY 0.00006 0.00005 0.00006 -0.00003 0.00000 29 3PZ 0.00010 0.00003 0.00024 0.00005 -0.00003 30 4 H 1S 0.01536 0.00512 0.01444 0.00189 -0.00129 31 2S 0.02634 0.00878 0.02604 0.00369 -0.00397 32 3PX -0.00003 0.00006 0.00019 0.00003 -0.00006 33 3PY 0.00006 0.00005 0.00006 -0.00003 0.00000 34 3PZ 0.00010 0.00003 0.00024 0.00005 -0.00003 16 17 18 19 20 16 5ZZ 0.00234 17 5XY 0.00000 0.00403 18 5XZ 0.00000 0.00000 0.00937 19 5YZ 0.00000 0.00000 0.00000 0.00937 20 2 H 1S 0.00030 0.00000 0.00000 0.00870 0.21363 21 2S 0.00135 0.00000 0.00000 0.00478 0.13919 22 3PX 0.00000 -0.00007 0.00007 0.00000 0.00000 23 3PY 0.00001 0.00000 0.00000 0.00027 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 25 3 H 1S 0.00030 0.00332 0.00652 0.00217 -0.00010 26 2S 0.00135 0.00183 0.00358 0.00119 -0.00362 27 3PX 0.00001 0.00005 0.00010 0.00012 0.00000 28 3PY 0.00000 0.00000 0.00012 0.00000 0.00001 29 3PZ 0.00000 0.00010 0.00007 0.00002 0.00000 30 4 H 1S 0.00030 0.00332 0.00652 0.00217 -0.00010 31 2S 0.00135 0.00183 0.00358 0.00119 -0.00362 32 3PX 0.00001 0.00005 0.00010 0.00012 0.00000 33 3PY 0.00000 0.00000 0.00012 0.00000 0.00001 34 3PZ 0.00000 0.00010 0.00007 0.00002 0.00000 21 22 23 24 25 21 2S 0.21999 22 3PX 0.00000 0.00007 23 3PY 0.00000 0.00000 0.00039 24 3PZ 0.00000 0.00000 0.00000 0.00030 25 3 H 1S -0.00362 0.00001 0.00001 0.00000 0.21363 26 2S -0.01532 0.00010 0.00001 0.00000 0.13919 27 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00016 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00362 0.00001 0.00001 0.00000 -0.00010 31 2S -0.01532 0.00010 0.00001 0.00000 -0.00362 32 3PX -0.00004 0.00000 0.00000 0.00000 0.00001 33 3PY 0.00016 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.21999 27 3PX 0.00000 0.00031 28 3PY 0.00000 0.00000 0.00015 29 3PZ 0.00000 0.00000 0.00000 0.00030 30 4 H 1S -0.00362 0.00001 0.00000 0.00000 0.21363 31 2S -0.01532 0.00012 0.00000 0.00000 0.13919 32 3PX 0.00012 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.21999 32 3PX 0.00000 0.00031 33 3PY 0.00000 0.00000 0.00015 34 3PZ 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 P 1S 1.99861 2 2S 1.99001 3 2PX 1.98874 4 2PY 1.98874 5 2PZ 1.99073 6 3S 1.30685 7 3PX 0.71532 8 3PY 0.71532 9 3PZ 0.93724 10 4S 0.47825 11 4PX 0.16740 12 4PY 0.16740 13 4PZ 0.51048 14 5XX -0.00409 15 5YY -0.00409 16 5ZZ -0.03161 17 5XY 0.01455 18 5XZ 0.03023 19 5YZ 0.03023 20 2 H 1S 0.50711 21 2S 0.48708 22 3PX 0.00096 23 3PY 0.00460 24 3PZ 0.00349 25 3 H 1S 0.50711 26 2S 0.48708 27 3PX 0.00369 28 3PY 0.00187 29 3PZ 0.00349 30 4 H 1S 0.50711 31 2S 0.48708 32 3PX 0.00369 33 3PY 0.00187 34 3PZ 0.00349 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.984400 0.335299 0.335299 0.335299 2 H 0.335299 0.712762 -0.022413 -0.022413 3 H 0.335299 -0.022413 0.712762 -0.022413 4 H 0.335299 -0.022413 -0.022413 0.712762 Mulliken charges: 1 1 P 0.009704 2 H -0.003235 3 H -0.003235 4 H -0.003235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 Electronic spatial extent (au): = 54.9105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9603 Tot= 0.9603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5658 YY= -14.5658 ZZ= -16.9499 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7947 YY= 0.7947 ZZ= -1.5894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0715 ZZZ= -2.0132 XYY= 0.0000 XXY= 0.0715 XXZ= -0.3429 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3429 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.9525 YYYY= -29.9525 ZZZZ= -34.5257 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3990 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9842 XXZZ= -10.4262 YYZZ= -10.4262 XXYZ= 0.3990 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.749326132625D+01 E-N=-8.502509229765D+02 KE= 3.419037699525D+02 Symmetry A' KE= 3.103741934206D+02 Symmetry A" KE= 3.152957653183D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.082101 106.046379 2 (A1)--O -6.555969 15.684567 3 (E)--O -4.717791 14.710448 4 (E)--O -4.717791 14.710448 5 (A1)--O -4.713502 14.717250 6 (A1)--O -0.647207 1.585868 7 (E)--O -0.386482 1.054340 8 (E)--O -0.386482 1.054340 9 (A1)--O -0.275088 1.388244 10 (E)--V 0.032656 0.904508 11 (E)--V 0.032656 0.904508 12 (A1)--V 0.116198 1.594786 13 (E)--V 0.280227 1.779018 14 (E)--V 0.280227 1.779018 15 (A1)--V 0.299706 1.653776 16 (A1)--V 0.380914 1.193706 17 (E)--V 0.635123 1.850106 18 (E)--V 0.635123 1.850106 19 (A1)--V 0.665239 1.860907 20 (E)--V 0.675906 1.745230 21 (E)--V 0.675906 1.745230 22 (A1)--V 0.935100 2.524387 23 (E)--V 1.135025 2.615172 24 (E)--V 1.135025 2.615172 25 (A2)--V 1.963839 2.766985 26 (E)--V 2.015296 2.823964 27 (E)--V 2.015296 2.823964 28 (E)--V 2.164864 3.023816 29 (E)--V 2.164864 3.023816 30 (A1)--V 2.219870 3.128756 31 (A1)--V 2.620767 4.438938 32 (E)--V 2.772617 4.049957 33 (E)--V 2.772617 4.049957 34 (A1)--V 3.579493 10.388111 Total kinetic energy from orbitals= 3.419037699525D+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: Title Card Required Storage needed: 3724 in NPA, 4761 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.41027 2 P 1 S Cor( 2S) 1.99929 -7.04383 3 P 1 S Val( 3S) 1.58685 -0.52548 4 P 1 S Ryd( 4S) 0.00177 0.47520 5 P 1 S Ryd( 5S) 0.00000 3.45638 6 P 1 px Cor( 2p) 1.99994 -4.71246 7 P 1 px Val( 3p) 0.93292 -0.11630 8 P 1 px Ryd( 4p) 0.00329 0.28267 9 P 1 py Cor( 2p) 1.99994 -4.71246 10 P 1 py Val( 3p) 0.93292 -0.11630 11 P 1 py Ryd( 4p) 0.00329 0.28267 12 P 1 pz Cor( 2p) 1.99990 -4.70881 13 P 1 pz Val( 3p) 1.49758 -0.14433 14 P 1 pz Ryd( 4p) 0.00962 0.29702 15 P 1 dxy Ryd( 3d) 0.00331 0.86423 16 P 1 dxz Ryd( 3d) 0.00810 0.97075 17 P 1 dyz Ryd( 3d) 0.00810 0.97075 18 P 1 dx2y2 Ryd( 3d) 0.00331 0.86423 19 P 1 dz2 Ryd( 3d) 0.00076 0.74251 20 H 2 S Val( 1S) 1.00039 -0.12533 21 H 2 S Ryd( 2S) 0.00085 0.77012 22 H 2 px Ryd( 2p) 0.00009 2.04946 23 H 2 py Ryd( 2p) 0.00100 2.44278 24 H 2 pz Ryd( 2p) 0.00069 2.19829 25 H 3 S Val( 1S) 1.00039 -0.12533 26 H 3 S Ryd( 2S) 0.00085 0.77012 27 H 3 px Ryd( 2p) 0.00078 2.34445 28 H 3 py Ryd( 2p) 0.00032 2.14779 29 H 3 pz Ryd( 2p) 0.00069 2.19829 30 H 4 S Val( 1S) 1.00039 -0.12533 31 H 4 S Ryd( 2S) 0.00085 0.77012 32 H 4 px Ryd( 2p) 0.00078 2.34445 33 H 4 py Ryd( 2p) 0.00032 2.14779 34 H 4 pz Ryd( 2p) 0.00069 2.19829 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00909 9.99907 4.95027 0.04157 14.99091 H 2 -0.00303 0.00000 1.00039 0.00264 1.00303 H 3 -0.00303 0.00000 1.00039 0.00264 1.00303 H 4 -0.00303 0.00000 1.00039 0.00264 1.00303 ======================================================================= * Total * 0.00000 9.99907 7.95143 0.04949 18.00000 Natural Population -------------------------------------------------------- Core 9.99907 ( 99.9907% of 10) Valence 7.95143 ( 99.3929% of 8) Natural Minimal Basis 17.95051 ( 99.7250% of 18) Natural Rydberg Basis 0.04949 ( 0.2750% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.59)3p( 3.36)3d( 0.02)4p( 0.02) H 2 1S( 1.00) H 3 1S( 1.00) H 4 1S( 1.00) 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 17.98871 0.01129 5 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99907 ( 99.991% of 10) Valence Lewis 7.98964 ( 99.870% of 8) ================== ============================ Total Lewis 17.98871 ( 99.937% of 18) ----------------------------------------------------- Valence non-Lewis 0.00754 ( 0.042% of 18) Rydberg non-Lewis 0.00375 ( 0.021% of 18) ================== ============================ Total non-Lewis 0.01129 ( 0.063% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99669) BD ( 1) P 1 - H 2 ( 49.89%) 0.7063* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3893 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.8101 -0.0481 0.0000 -0.4256 -0.0156 0.0000 0.0000 -0.0755 -0.0482 0.0037 ( 50.11%) 0.7079* H 2 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 0.0000 -0.0308 0.0200 2. (1.99669) BD ( 1) P 1 - H 3 ( 49.89%) 0.7063* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3893 -0.0192 0.0000 0.0000 -0.7016 0.0417 0.0000 -0.4051 0.0241 0.0000 -0.4256 -0.0156 0.0418 0.0654 0.0377 0.0241 0.0037 ( 50.11%) 0.7079* H 3 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 0.0267 0.0154 0.0200 3. (1.99669) BD ( 1) P 1 - H 4 ( 49.89%) 0.7063* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3893 -0.0192 0.0000 0.0000 0.7016 -0.0417 0.0000 -0.4051 0.0241 0.0000 -0.4256 -0.0156 -0.0418 -0.0654 0.0377 0.0241 0.0037 ( 50.11%) 0.7079* H 4 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 -0.0267 0.0154 0.0200 4. (2.00000) CR ( 1) P 1 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 5. (1.99929) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99994) CR ( 3) P 1 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 7. (1.99994) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99990) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99956) LP ( 1) P 1 s( 54.44%)p 0.84( 45.53%)d 0.00( 0.04%) 0.0000 0.0000 0.7376 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6715 0.0663 0.0000 0.0000 0.0000 0.0000 -0.0189 10. (0.00002) RY*( 1) P 1 s( 0.65%)p99.99( 89.38%)d15.39( 9.97%) 11. (0.00000) RY*( 2) P 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 3) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5) P 1 s( 99.25%)p 0.01( 0.75%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) P 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 16. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 17. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 18. (0.00000) RY*( 9) P 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 19. (0.00000) RY*(10) P 1 s( 0.08%)p99.99( 9.93%)d99.99( 89.99%) 20. (0.00093) RY*( 1) H 2 s( 90.31%)p 0.11( 9.69%) 0.0075 0.9503 0.0000 0.1069 -0.2923 21. (0.00020) RY*( 2) H 2 s( 8.66%)p10.55( 91.34%) -0.0195 0.2937 0.0000 0.0043 0.9557 22. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00002) RY*( 4) H 2 s( 1.16%)p85.11( 98.84%) 24. (0.00093) RY*( 1) H 3 s( 90.31%)p 0.11( 9.69%) 0.0075 0.9503 -0.0926 -0.0534 -0.2923 25. (0.00020) RY*( 2) H 3 s( 8.66%)p10.55( 91.34%) -0.0195 0.2937 -0.0037 -0.0022 0.9557 26. (0.00009) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00002) RY*( 4) H 3 s( 1.16%)p85.11( 98.84%) 28. (0.00093) RY*( 1) H 4 s( 90.31%)p 0.11( 9.69%) 0.0075 0.9503 0.0926 -0.0534 -0.2923 29. (0.00020) RY*( 2) H 4 s( 8.66%)p10.55( 91.34%) -0.0195 0.2937 0.0037 -0.0022 0.9557 30. (0.00009) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 31. (0.00002) RY*( 4) H 4 s( 1.16%)p85.11( 98.84%) 32. (0.00251) BD*( 1) P 1 - H 2 ( 50.11%) 0.7079* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3893 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.8101 -0.0481 0.0000 -0.4256 -0.0156 0.0000 0.0000 -0.0755 -0.0482 0.0037 ( 49.89%) -0.7063* H 2 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 0.0000 -0.0308 0.0200 33. (0.00251) BD*( 1) P 1 - H 3 ( 50.11%) 0.7079* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3893 -0.0192 0.0000 0.0000 -0.7016 0.0417 0.0000 -0.4051 0.0241 0.0000 -0.4256 -0.0156 0.0418 0.0654 0.0377 0.0241 0.0037 ( 49.89%) -0.7063* H 3 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 0.0267 0.0154 0.0200 34. (0.00251) BD*( 1) P 1 - H 4 ( 50.11%) 0.7079* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3893 -0.0192 0.0000 0.0000 0.7016 -0.0417 0.0000 -0.4051 0.0241 0.0000 -0.4256 -0.0156 -0.0418 -0.0654 0.0377 0.0241 0.0037 ( 49.89%) -0.7063* H 4 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 -0.0267 0.0154 0.0200 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) P 1 - H 2 122.8 90.0 120.1 90.0 2.7 -- -- -- 2. BD ( 1) P 1 - H 3 122.8 210.0 120.1 210.0 2.7 -- -- -- 3. BD ( 1) P 1 - H 4 122.8 330.0 120.1 330.0 2.7 -- -- -- 9. LP ( 1) P 1 -- -- 0.0 0.0 -- -- -- -- 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) P 1 - H 2 / 33. BD*( 1) P 1 - H 3 0.55 0.71 0.018 1. BD ( 1) P 1 - H 2 / 34. BD*( 1) P 1 - H 4 0.55 0.71 0.018 2. BD ( 1) P 1 - H 3 / 32. BD*( 1) P 1 - H 2 0.55 0.71 0.018 2. BD ( 1) P 1 - H 3 / 34. BD*( 1) P 1 - H 4 0.55 0.71 0.018 3. BD ( 1) P 1 - H 4 / 32. BD*( 1) P 1 - H 2 0.55 0.71 0.018 3. BD ( 1) P 1 - H 4 / 33. BD*( 1) P 1 - H 3 0.55 0.71 0.018 5. CR ( 2) P 1 / 20. RY*( 1) H 2 0.62 7.98 0.063 5. CR ( 2) P 1 / 24. RY*( 1) H 3 0.62 7.98 0.063 5. CR ( 2) P 1 / 28. RY*( 1) H 4 0.62 7.98 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3P) 1. BD ( 1) P 1 - H 2 1.99669 -0.48141 33(g),34(g) 2. BD ( 1) P 1 - H 3 1.99669 -0.48141 32(g),34(g) 3. BD ( 1) P 1 - H 4 1.99669 -0.48141 32(g),33(g) 4. CR ( 1) P 1 2.00000 -76.41028 5. CR ( 2) P 1 1.99929 -7.04344 20(v),24(v),28(v) 6. CR ( 3) P 1 1.99994 -4.71246 7. CR ( 4) P 1 1.99994 -4.71246 8. CR ( 5) P 1 1.99990 -4.70880 9. LP ( 1) P 1 1.99956 -0.44333 10. RY*( 1) P 1 0.00002 0.34453 11. RY*( 2) P 1 0.00000 3.45621 12. RY*( 3) P 1 0.00000 0.27370 13. RY*( 4) P 1 0.00000 0.27370 14. RY*( 5) P 1 0.00000 0.47480 15. RY*( 6) P 1 0.00000 0.85426 16. RY*( 7) P 1 0.00000 0.95463 17. RY*( 8) P 1 0.00000 0.95286 18. RY*( 9) P 1 0.00000 0.85603 19. RY*( 10) P 1 0.00000 0.69829 20. RY*( 1) H 2 0.00093 0.94108 21. RY*( 2) H 2 0.00020 2.06398 22. RY*( 3) H 2 0.00009 2.04946 23. RY*( 4) H 2 0.00002 2.40299 24. RY*( 1) H 3 0.00093 0.94108 25. RY*( 2) H 3 0.00020 2.06398 26. RY*( 3) H 3 0.00009 2.04946 27. RY*( 4) H 3 0.00002 2.40299 28. RY*( 1) H 4 0.00093 0.94108 29. RY*( 2) H 4 0.00020 2.06398 30. RY*( 3) H 4 0.00009 2.04946 31. RY*( 4) H 4 0.00002 2.40299 32. BD*( 1) P 1 - H 2 0.00251 0.22854 33. BD*( 1) P 1 - H 3 0.00251 0.22854 34. BD*( 1) P 1 - H 4 0.00251 0.22854 ------------------------------- Total Lewis 17.98871 ( 99.9373%) Valence non-Lewis 0.00754 ( 0.0419%) Rydberg non-Lewis 0.00375 ( 0.0208%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-150|FOpt|RB3LYP|6-31G(d,p)|H3P1|AT3815|17-M ar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||Title Card Required||0,1|P,-3.8367980588,-0 .4999971404,0.|H,-3.0657622483,-1.6966999597,-0.0052578523|H,-3.065740 7292,0.0937869352,1.0389959431|H,-3.0657406197,0.1028938025,-1.0337380 908||Version=EM64W-G09RevD.01|State=1-A1|HF=-343.1450676|RMSD=9.745e-0 10|RMSF=9.144e-005|Dipole=0.3777999,-0.0000045,0.|Quadrupole=-1.181662 4,0.5908312,0.5908312,0.0000213,0.,0.|PG=C03V [C3(P1),3SGV(H1)]||@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 20:08:01 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Labs\IMM2\at3815_ph3_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,-3.8367980588,-0.4999971404,0. H,0,-3.0657622483,-1.6966999597,-0.0052578523 H,0,-3.0657407292,0.0937869352,1.0389959431 H,0,-3.0657406197,0.1028938025,-1.0337380908 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4236 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4236 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4236 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 93.438 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 93.438 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 93.438 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -93.6576 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.836798 -0.499997 0.000000 2 1 0 -3.065762 -1.696700 -0.005258 3 1 0 -3.065741 0.093787 1.038996 4 1 0 -3.065741 0.102894 -1.033738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.423595 0.000000 3 H 1.423595 2.072754 0.000000 4 H 1.423595 2.072754 2.072754 0.000000 Stoichiometry H3P Framework group C3V[C3(P),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.128508 2 1 0 0.000000 1.196705 -0.642542 3 1 0 -1.036377 -0.598353 -0.642542 4 1 0 1.036377 -0.598353 -0.642542 --------------------------------------------------------------------- Rotational constants (GHZ): 132.9029258 132.9029258 116.7176439 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.4932613263 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.39D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Labs\IMM2\at3815_ph3_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1064138. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -343.145067578 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 34 NOA= 9 NOB= 9 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1040016. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.50D-15 1.11D-08 XBig12= 1.98D+01 3.24D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.50D-15 1.11D-08 XBig12= 1.17D+00 5.53D-01. 9 vectors produced by pass 2 Test12= 2.50D-15 1.11D-08 XBig12= 4.07D-03 2.63D-02. 9 vectors produced by pass 3 Test12= 2.50D-15 1.11D-08 XBig12= 1.74D-05 2.14D-03. 9 vectors produced by pass 4 Test12= 2.50D-15 1.11D-08 XBig12= 1.52D-08 5.37D-05. 4 vectors produced by pass 5 Test12= 2.50D-15 1.11D-08 XBig12= 7.20D-12 1.01D-06. 1 vectors produced by pass 6 Test12= 2.50D-15 1.11D-08 XBig12= 3.46D-15 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.91D-16 Solved reduced A of dimension 50 with 9 vectors. Isotropic polarizability for W= 0.000000 20.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.08210 -6.55597 -4.71779 -4.71779 -4.71350 Alpha occ. eigenvalues -- -0.64721 -0.38648 -0.38648 -0.27509 Alpha virt. eigenvalues -- 0.03266 0.03266 0.11620 0.28023 0.28023 Alpha virt. eigenvalues -- 0.29971 0.38091 0.63512 0.63512 0.66524 Alpha virt. eigenvalues -- 0.67591 0.67591 0.93510 1.13503 1.13503 Alpha virt. eigenvalues -- 1.96384 2.01530 2.01530 2.16486 2.16486 Alpha virt. eigenvalues -- 2.21987 2.62077 2.77262 2.77262 3.57949 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -77.08210 -6.55597 -4.71779 -4.71779 -4.71350 1 1 P 1S 0.99625 -0.27413 0.00000 0.00000 -0.00239 2 2S 0.01416 1.02335 0.00000 0.00000 0.00920 3 2PX 0.00000 0.00000 0.99180 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99180 0.00000 5 2PZ -0.00006 -0.00840 0.00000 0.00000 0.99203 6 3S -0.02695 0.07869 0.00000 0.00000 -0.00018 7 3PX 0.00000 0.00000 0.02874 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02874 0.00000 9 3PZ -0.00004 -0.00087 0.00000 0.00000 0.02776 10 4S 0.00504 -0.02292 0.00000 0.00000 0.00041 11 4PX 0.00000 0.00000 -0.00817 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00817 0.00000 13 4PZ -0.00061 0.00404 0.00000 0.00000 -0.00780 14 5XX 0.00946 -0.01916 0.00000 -0.00053 0.00017 15 5YY 0.00946 -0.01916 0.00000 0.00053 0.00017 16 5ZZ 0.00944 -0.01946 0.00000 0.00000 -0.00107 17 5XY 0.00000 0.00000 -0.00061 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00156 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00156 0.00000 20 2 H 1S 0.00022 -0.00115 0.00000 -0.00159 0.00076 21 2S -0.00073 0.00429 0.00000 0.00100 -0.00055 22 3PX 0.00000 0.00000 -0.00044 0.00000 0.00000 23 3PY 0.00014 -0.00017 0.00000 0.00036 -0.00032 24 3PZ -0.00007 0.00002 0.00000 -0.00044 -0.00024 25 3 H 1S 0.00022 -0.00115 0.00138 0.00080 0.00076 26 2S -0.00073 0.00429 -0.00087 -0.00050 -0.00055 27 3PX -0.00012 0.00015 0.00016 0.00035 0.00028 28 3PY -0.00007 0.00008 0.00035 -0.00024 0.00016 29 3PZ -0.00007 0.00002 0.00038 0.00022 -0.00024 30 4 H 1S 0.00022 -0.00115 -0.00138 0.00080 0.00076 31 2S -0.00073 0.00429 0.00087 -0.00050 -0.00055 32 3PX 0.00012 -0.00015 0.00016 -0.00035 -0.00028 33 3PY -0.00007 0.00008 -0.00035 -0.00024 0.00016 34 3PZ -0.00007 0.00002 -0.00038 0.00022 -0.00024 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (E)--V Eigenvalues -- -0.64721 -0.38648 -0.38648 -0.27509 0.03266 1 1 P 1S 0.06467 0.00000 0.00000 0.03227 0.00000 2 2S -0.29596 0.00000 0.00000 -0.14551 0.00000 3 2PX 0.00000 -0.18479 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.18479 0.00000 -0.14649 5 2PZ 0.05307 0.00000 0.00000 -0.20831 0.00000 6 3S 0.60725 0.00000 0.00000 0.35156 0.00000 7 3PX 0.00000 0.45795 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.45795 0.00000 0.41647 9 3PZ -0.12431 0.00000 0.00000 0.52966 0.00000 10 4S 0.20184 0.00000 0.00000 0.29803 0.00000 11 4PX 0.00000 0.10760 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.10760 0.00000 1.07238 13 4PZ -0.00892 0.00000 0.00000 0.30413 0.00000 14 5XX -0.00447 0.00000 -0.03889 0.00239 0.08217 15 5YY -0.00447 0.00000 0.03889 0.00239 -0.08217 16 5ZZ -0.01088 0.00000 0.00000 -0.02418 0.00000 17 5XY 0.00000 -0.04491 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.06841 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.06841 0.00000 0.09895 20 2 H 1S 0.13411 0.00000 0.27924 -0.10417 -0.19262 21 2S 0.06663 0.00000 0.30155 -0.12086 -1.04662 22 3PX 0.00000 0.00585 0.00000 0.00000 0.00000 23 3PY -0.00989 0.00000 -0.00811 0.00574 0.00274 24 3PZ 0.00610 0.00000 0.00885 0.00568 0.00595 25 3 H 1S 0.13411 -0.24183 -0.13962 -0.10417 0.09631 26 2S 0.06663 -0.26115 -0.15077 -0.12086 0.52331 27 3PX 0.00857 -0.00462 -0.00605 -0.00497 -0.00428 28 3PY 0.00495 -0.00605 0.00236 -0.00287 0.01014 29 3PZ 0.00610 -0.00767 -0.00443 0.00568 -0.00297 30 4 H 1S 0.13411 0.24183 -0.13962 -0.10417 0.09631 31 2S 0.06663 0.26115 -0.15077 -0.12086 0.52331 32 3PX -0.00857 -0.00462 0.00605 0.00497 0.00428 33 3PY 0.00495 0.00605 0.00236 -0.00287 0.01014 34 3PZ 0.00610 0.00767 -0.00443 0.00568 -0.00297 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.03266 0.11620 0.28023 0.28023 0.29971 1 1 P 1S 0.00000 -0.05581 0.00000 0.00000 -0.00486 2 2S 0.00000 0.18390 0.00000 0.00000 0.06917 3 2PX -0.14649 0.00000 0.27664 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.27664 0.00000 5 2PZ 0.00000 -0.11522 0.00000 0.00000 0.26260 6 3S 0.00000 -0.90436 0.00000 0.00000 0.09157 7 3PX 0.41647 0.00000 -1.18847 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.18847 0.00000 9 3PZ 0.00000 0.39297 0.00000 0.00000 -1.14415 10 4S 0.00000 -1.00449 0.00000 0.00000 -1.14637 11 4PX 1.07238 0.00000 1.19574 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.19574 0.00000 13 4PZ 0.00000 0.95834 0.00000 0.00000 1.79644 14 5XX 0.00000 0.01157 0.00000 0.03917 0.01554 15 5YY 0.00000 0.01157 0.00000 -0.03917 0.01554 16 5ZZ 0.00000 -0.03441 0.00000 0.00000 -0.00013 17 5XY 0.09488 0.00000 0.04523 0.00000 0.00000 18 5XZ 0.09895 0.00000 0.07300 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.07300 0.00000 20 2 H 1S 0.00000 0.06362 0.00000 -0.09431 0.07216 21 2S 0.00000 1.03979 0.00000 0.10127 0.52466 22 3PX 0.01261 0.00000 -0.00332 0.00000 0.00000 23 3PY 0.00000 0.01544 0.00000 0.02517 -0.01523 24 3PZ 0.00000 -0.00053 0.00000 -0.01779 0.01142 25 3 H 1S 0.16681 0.06362 0.08167 0.04715 0.07216 26 2S 0.90640 1.03979 -0.08770 -0.05063 0.52466 27 3PX 0.00521 -0.01337 0.01804 0.01234 0.01319 28 3PY -0.00428 -0.00772 0.01234 0.00380 0.00762 29 3PZ -0.00515 -0.00053 0.01541 0.00890 0.01142 30 4 H 1S -0.16681 0.06362 -0.08167 0.04715 0.07216 31 2S -0.90640 1.03979 0.08770 -0.05063 0.52466 32 3PX 0.00521 0.01337 0.01804 -0.01234 -0.01319 33 3PY 0.00428 -0.00772 -0.01234 0.00380 0.00762 34 3PZ 0.00515 -0.00053 -0.01541 0.00890 0.01142 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.38091 0.63512 0.63512 0.66524 0.67591 1 1 P 1S -0.04895 0.00000 0.00000 -0.01029 0.00000 2 2S -0.09981 0.00000 0.00000 -0.03038 0.00000 3 2PX 0.00000 0.00000 -0.00695 0.00000 0.00000 4 2PY 0.00000 -0.00695 0.00000 0.00000 -0.09758 5 2PZ 0.09080 0.00000 0.00000 0.01989 0.00000 6 3S -1.70485 0.00000 0.00000 -0.39396 0.00000 7 3PX 0.00000 0.00000 0.02794 0.00000 0.00000 8 3PY 0.00000 0.02794 0.00000 0.00000 0.35795 9 3PZ -0.33046 0.00000 0.00000 -0.06083 0.00000 10 4S 4.82054 0.00000 0.00000 1.36627 0.00000 11 4PX 0.00000 0.00000 -0.18587 0.00000 0.00000 12 4PY 0.00000 -0.18587 0.00000 0.00000 -1.09913 13 4PZ -1.53532 0.00000 0.00000 -0.57460 0.00000 14 5XX -0.09500 0.69736 0.00000 0.47402 0.28472 15 5YY -0.09500 -0.69736 0.00000 0.47402 -0.28472 16 5ZZ 0.12778 0.00000 0.00000 -0.95639 0.00000 17 5XY 0.00000 0.00000 0.80524 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.50384 0.00000 0.00000 19 5YZ 0.00000 -0.50384 0.00000 0.00000 0.65326 20 2 H 1S -0.15417 -0.08770 0.00000 -0.01394 -0.54951 21 2S -1.59807 0.24552 0.00000 -0.53843 1.46717 22 3PX 0.00000 0.00000 0.10171 0.00000 0.00000 23 3PY -0.00153 -0.02818 0.00000 0.03429 0.03700 24 3PZ -0.03021 -0.05680 0.00000 0.06307 -0.00262 25 3 H 1S -0.15417 0.04385 0.07595 -0.01394 0.27475 26 2S -1.59807 -0.12276 -0.21263 -0.53843 -0.73359 27 3PX 0.00133 -0.05624 0.00429 -0.02970 0.01692 28 3PY 0.00077 0.06924 -0.05624 -0.01715 0.00769 29 3PZ -0.03021 0.02840 0.04919 0.06307 0.00131 30 4 H 1S -0.15417 0.04385 -0.07595 -0.01394 0.27475 31 2S -1.59807 -0.12276 0.21263 -0.53843 -0.73359 32 3PX -0.00133 0.05624 0.00429 0.02970 -0.01692 33 3PY 0.00077 0.06924 0.05624 -0.01715 0.00769 34 3PZ -0.03021 0.02840 -0.04919 0.06307 0.00131 21 22 23 24 25 (E)--V (A1)--V (E)--V (E)--V (A2)--V Eigenvalues -- 0.67591 0.93510 1.13503 1.13503 1.96384 1 1 P 1S 0.00000 -0.03722 0.00000 0.00000 0.00000 2 2S 0.00000 0.04395 0.00000 0.00000 0.00000 3 2PX 0.09758 0.00000 0.00000 -0.07121 0.00000 4 2PY 0.00000 0.00000 0.07121 0.00000 0.00000 5 2PZ 0.00000 -0.09739 0.00000 0.00000 0.00000 6 3S 0.00000 -0.97951 0.00000 0.00000 0.00000 7 3PX -0.35795 0.00000 0.00000 0.20817 0.00000 8 3PY 0.00000 0.00000 -0.20817 0.00000 0.00000 9 3PZ 0.00000 0.31909 0.00000 0.00000 0.00000 10 4S 0.00000 3.31312 0.00000 0.00000 0.00000 11 4PX 1.09913 0.00000 0.00000 -0.27343 0.00000 12 4PY 0.00000 0.00000 0.27343 0.00000 0.00000 13 4PZ 0.00000 -1.47121 0.00000 0.00000 0.00000 14 5XX 0.00000 0.04196 0.40063 0.00000 0.00000 15 5YY 0.00000 0.04196 -0.40063 0.00000 0.00000 16 5ZZ 0.00000 0.08631 0.00000 0.00000 0.00000 17 5XY -0.32876 0.00000 0.00000 -0.46261 0.00000 18 5XZ -0.65326 0.00000 0.00000 -0.56370 0.00000 19 5YZ 0.00000 0.00000 0.56370 0.00000 0.00000 20 2 H 1S 0.00000 0.78831 0.99492 0.00000 0.00000 21 2S 0.00000 -1.80758 -0.87846 0.00000 0.00000 22 3PX 0.00208 0.00000 0.00000 0.04369 0.57794 23 3PY 0.00000 0.01455 0.04956 0.00000 0.00000 24 3PZ 0.00000 -0.00178 -0.06631 0.00000 0.00000 25 3 H 1S -0.47589 0.78831 -0.49746 0.86163 0.00000 26 2S 1.27061 -1.80758 0.43923 -0.76077 0.00000 27 3PX -0.02723 -0.01260 0.04038 -0.02625 -0.28897 28 3PY -0.01692 -0.00728 -0.02038 -0.04038 0.50051 29 3PZ -0.00227 -0.00178 0.03316 -0.05743 0.00000 30 4 H 1S 0.47589 0.78831 -0.49746 -0.86163 0.00000 31 2S -1.27061 -1.80758 0.43923 0.76077 0.00000 32 3PX -0.02723 0.01260 -0.04038 -0.02625 -0.28897 33 3PY 0.01692 -0.00728 -0.02038 0.04038 -0.50051 34 3PZ 0.00227 -0.00178 0.03316 0.05743 0.00000 26 27 28 29 30 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.01530 2.01530 2.16486 2.16486 2.21987 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.01670 2 2S 0.00000 0.00000 0.00000 0.00000 0.03404 3 2PX -0.01436 0.00000 0.00000 0.00741 0.00000 4 2PY 0.00000 0.01436 0.00741 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00244 6 3S 0.00000 0.00000 0.00000 0.00000 -0.47925 7 3PX 0.01204 0.00000 0.00000 0.01526 0.00000 8 3PY 0.00000 -0.01204 0.01526 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08434 10 4S 0.00000 0.00000 0.00000 0.00000 0.52657 11 4PX 0.12587 0.00000 0.00000 -0.11654 0.00000 12 4PY 0.00000 -0.12587 -0.11654 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.39467 14 5XX 0.00000 0.03801 -0.28466 0.00000 -0.10929 15 5YY 0.00000 -0.03801 0.28466 0.00000 -0.10929 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.40608 17 5XY -0.04389 0.00000 0.00000 -0.32870 0.00000 18 5XZ 0.08708 0.00000 0.00000 0.17323 0.00000 19 5YZ 0.00000 -0.08708 0.17323 0.00000 0.00000 20 2 H 1S 0.00000 0.06860 0.04942 0.00000 -0.01013 21 2S 0.00000 -0.03537 -0.04028 0.00000 -0.16195 22 3PX -0.26047 0.00000 0.00000 0.77840 0.00000 23 3PY 0.00000 0.51406 -0.03319 0.00000 0.12318 24 3PZ 0.00000 0.58960 -0.30353 0.00000 0.58648 25 3 H 1S 0.05941 -0.03430 -0.02471 -0.04280 -0.01013 26 2S -0.03063 0.01768 0.02014 0.03489 -0.16195 27 3PX -0.45066 0.10981 -0.35143 0.16971 -0.10668 28 3PY -0.10981 0.32387 0.57550 -0.35143 -0.06159 29 3PZ 0.51061 -0.29480 0.15176 0.26286 0.58648 30 4 H 1S -0.05941 -0.03430 -0.02471 0.04280 -0.01013 31 2S 0.03063 0.01768 0.02014 -0.03489 -0.16195 32 3PX -0.45066 -0.10981 0.35143 0.16971 0.10668 33 3PY 0.10981 0.32387 0.57550 0.35143 -0.06159 34 3PZ -0.51061 -0.29480 0.15176 -0.26286 0.58648 31 32 33 34 (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.62077 2.77262 2.77262 3.57949 1 1 P 1S 0.05340 0.00000 0.00000 0.16199 2 2S -0.25799 0.00000 0.00000 -0.63258 3 2PX 0.00000 0.00000 -0.14005 0.00000 4 2PY 0.00000 -0.14005 0.00000 0.00000 5 2PZ 0.11071 0.00000 0.00000 -0.05112 6 3S 1.50709 0.00000 0.00000 7.09863 7 3PX 0.00000 0.00000 0.66131 0.00000 8 3PY 0.00000 0.66131 0.00000 0.00000 9 3PZ -0.51586 0.00000 0.00000 0.24454 10 4S 1.31735 0.00000 0.00000 -0.73793 11 4PX 0.00000 0.00000 0.14470 0.00000 12 4PY 0.00000 0.14470 0.00000 0.00000 13 4PZ -0.57322 0.00000 0.00000 0.04052 14 5XX -0.55261 -0.34778 0.00000 -3.03078 15 5YY -0.55261 0.34778 0.00000 -3.03078 16 5ZZ -0.45970 0.00000 0.00000 -3.01901 17 5XY 0.00000 0.00000 -0.40158 0.00000 18 5XZ 0.00000 0.00000 -0.58803 0.00000 19 5YZ 0.00000 -0.58803 0.00000 0.00000 20 2 H 1S -0.01205 -0.19278 0.00000 0.06956 21 2S -0.75573 -0.47269 0.00000 0.11606 22 3PX 0.00000 0.00000 -0.17139 0.00000 23 3PY 0.63045 0.79689 0.00000 -0.26591 24 3PZ -0.13304 -0.59374 0.00000 0.13089 25 3 H 1S -0.01205 0.09639 0.16696 0.06956 26 2S -0.75573 0.23634 0.40936 0.11606 27 3PX -0.54599 0.41928 0.55482 0.23029 28 3PY -0.31522 0.07068 0.41928 0.13296 29 3PZ -0.13304 0.29687 0.51419 0.13089 30 4 H 1S -0.01205 0.09639 -0.16696 0.06956 31 2S -0.75573 0.23634 -0.40936 0.11606 32 3PX 0.54599 -0.41928 0.55482 -0.23029 33 3PY -0.31522 0.07068 -0.41928 0.13296 34 3PZ -0.13304 0.29687 -0.51419 0.13089 Density Matrix: 1 2 3 4 5 1 1 P 1S 2.14580 2 2S -0.58057 2.31261 3 2PX 0.00000 0.00000 2.03564 4 2PY 0.00000 0.00000 0.00000 2.03564 5 2PZ -0.00684 0.03027 0.00000 0.00000 2.06080 6 3S 0.00439 -0.30147 0.00000 0.00000 -0.08370 7 3PX 0.00000 0.00000 -0.11224 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11224 0.00000 9 3PZ 0.01838 -0.08184 0.00000 0.00000 -0.17876 10 4S 0.06795 -0.25297 0.00000 0.00000 -0.10155 11 4PX 0.00000 0.00000 -0.05597 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.05597 0.00000 13 4PZ 0.01508 -0.07512 0.00000 0.00000 -0.14320 14 5XX 0.02892 -0.03700 0.00000 0.01332 -0.00080 15 5YY 0.02892 -0.03700 0.00000 -0.01332 -0.00080 16 5ZZ 0.02651 -0.02611 0.00000 0.00000 0.00711 17 5XY 0.00000 0.00000 0.01538 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.02220 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.02220 0.00000 20 2 H 1S 0.01168 -0.05140 0.00000 -0.10636 0.05917 21 2S -0.00299 0.00448 0.00000 -0.10946 0.05627 22 3PX 0.00000 0.00000 -0.00303 0.00000 0.00000 23 3PY -0.00053 0.00383 0.00000 0.00372 -0.00408 24 3PZ 0.00100 -0.00523 0.00000 -0.00415 -0.00220 25 3 H 1S 0.01168 -0.05140 0.09211 0.05318 0.05917 26 2S -0.00299 0.00448 0.09479 0.05473 0.05627 27 3PX 0.00046 -0.00332 0.00203 0.00292 0.00353 28 3PY 0.00027 -0.00192 0.00292 -0.00134 0.00204 29 3PZ 0.00100 -0.00523 0.00359 0.00207 -0.00220 30 4 H 1S 0.01168 -0.05140 -0.09211 0.05318 0.05917 31 2S -0.00299 0.00448 -0.09479 0.05473 0.05627 32 3PX -0.00046 0.00332 0.00203 -0.00292 -0.00353 33 3PY 0.00027 -0.00192 -0.00292 -0.00134 0.00204 34 3PZ 0.00100 -0.00523 -0.00359 0.00207 -0.00220 6 7 8 9 10 6 3S 0.99852 7 3PX 0.00000 0.42109 8 3PY 0.00000 0.00000 0.42109 9 3PZ 0.22129 0.00000 0.00000 0.59352 10 4S 0.45080 0.00000 0.00000 0.26559 0.26022 11 4PX 0.00000 0.09808 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.09808 0.00000 0.00000 13 4PZ 0.20368 0.00000 0.00000 0.32395 0.17748 14 5XX -0.00727 0.00000 -0.03565 0.00368 0.00059 15 5YY -0.00727 0.00000 0.03565 0.00368 0.00059 16 5ZZ -0.03379 0.00000 0.00000 -0.02293 -0.01782 17 5XY 0.00000 -0.04117 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.06275 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.06275 0.00000 0.00000 20 2 H 1S 0.08944 0.00000 0.25566 -0.14364 -0.00790 21 2S -0.00335 0.00000 0.27624 -0.14463 -0.04535 22 3PX 0.00000 0.00533 0.00000 0.00000 0.00000 23 3PY -0.00801 0.00000 -0.00741 0.00852 -0.00056 24 3PZ 0.01141 0.00000 0.00808 0.00448 0.00584 25 3 H 1S 0.08944 -0.22141 -0.12783 -0.14364 -0.00790 26 2S -0.00335 -0.23923 -0.13812 -0.14463 -0.04535 27 3PX 0.00694 -0.00423 -0.00552 -0.00738 0.00049 28 3PY 0.00401 -0.00552 0.00214 -0.00426 0.00028 29 3PZ 0.01141 -0.00700 -0.00404 0.00448 0.00584 30 4 H 1S 0.08944 0.22141 -0.12783 -0.14364 -0.00790 31 2S -0.00335 0.23923 -0.13812 -0.14463 -0.04535 32 3PX -0.00694 -0.00423 0.00552 0.00738 -0.00049 33 3PY 0.00401 0.00552 0.00214 -0.00426 0.00028 34 3PZ 0.01141 0.00700 -0.00404 0.00448 0.00584 11 12 13 14 15 11 4PX 0.02329 12 4PY 0.00000 0.02329 13 4PZ 0.00000 0.00000 0.18531 14 5XX 0.00000 -0.00836 0.00136 0.00399 15 5YY 0.00000 0.00836 0.00136 -0.00206 0.00399 16 5ZZ 0.00000 0.00000 -0.01467 0.00091 0.00091 17 5XY -0.00965 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.01470 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01470 0.00000 0.00532 -0.00532 20 2 H 1S 0.00000 0.06012 -0.06578 -0.02336 0.02007 21 2S 0.00000 0.06488 -0.07466 -0.02481 0.02210 22 3PX 0.00127 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00175 0.00367 0.00076 -0.00051 24 3PZ 0.00000 0.00191 0.00335 -0.00072 0.00066 25 3 H 1S -0.05206 -0.03006 -0.06578 0.00921 -0.01251 26 2S -0.05618 -0.03244 -0.07466 0.01038 -0.01308 27 3PX -0.00100 -0.00131 -0.00318 0.00036 -0.00058 28 3PY -0.00131 0.00051 -0.00184 -0.00025 0.00012 29 3PZ -0.00166 -0.00096 0.00335 0.00031 -0.00037 30 4 H 1S 0.05206 -0.03006 -0.06578 0.00921 -0.01251 31 2S 0.05618 -0.03244 -0.07466 0.01038 -0.01308 32 3PX -0.00100 0.00131 0.00318 -0.00036 0.00058 33 3PY 0.00131 0.00051 -0.00184 -0.00025 0.00012 34 3PZ 0.00166 -0.00096 0.00335 0.00031 -0.00037 16 17 18 19 20 16 5ZZ 0.00234 17 5XY 0.00000 0.00403 18 5XZ 0.00000 0.00615 0.00937 19 5YZ 0.00000 0.00000 0.00000 0.00937 20 2 H 1S 0.00217 0.00000 0.00000 -0.03820 0.21363 21 2S 0.00422 0.00000 0.00000 -0.04126 0.21144 22 3PX 0.00000 -0.00052 -0.00080 0.00000 0.00000 23 3PY -0.00005 0.00000 0.00000 0.00111 -0.00838 24 3PZ -0.00041 0.00000 0.00000 -0.00121 0.00540 25 3 H 1S 0.00217 0.02172 0.03308 0.01910 -0.02030 26 2S 0.00422 0.02346 0.03573 0.02063 -0.04116 27 3PX 0.00005 0.00042 0.00063 0.00083 -0.00004 28 3PY 0.00003 0.00054 0.00083 -0.00032 0.00324 29 3PZ -0.00041 0.00069 0.00105 0.00060 -0.00202 30 4 H 1S 0.00217 -0.02172 -0.03308 0.01910 -0.02030 31 2S 0.00422 -0.02346 -0.03573 0.02063 -0.04116 32 3PX -0.00005 0.00042 0.00063 -0.00083 0.00004 33 3PY 0.00003 -0.00054 -0.00083 -0.00032 0.00324 34 3PZ -0.00041 -0.00069 -0.00105 0.00060 -0.00202 21 22 23 24 25 21 2S 0.21999 22 3PX 0.00000 0.00007 23 3PY -0.00760 0.00000 0.00039 24 3PZ 0.00478 0.00000 -0.00020 0.00030 25 3 H 1S -0.04116 -0.00283 -0.00158 -0.00202 0.21363 26 2S -0.05280 -0.00305 -0.00026 -0.00323 0.21144 27 3PX -0.00130 -0.00005 -0.00013 -0.00006 0.00726 28 3PY 0.00277 -0.00007 -0.00017 0.00007 0.00419 29 3PZ -0.00323 -0.00009 0.00002 0.00006 0.00540 30 4 H 1S -0.04116 0.00283 -0.00158 -0.00202 -0.02030 31 2S -0.05280 0.00305 -0.00026 -0.00323 -0.04116 32 3PX 0.00130 -0.00005 0.00013 0.00006 -0.00279 33 3PY 0.00277 0.00007 -0.00017 0.00007 -0.00166 34 3PZ -0.00323 0.00009 0.00002 0.00006 -0.00202 26 27 28 29 30 26 2S 0.21999 27 3PX 0.00658 0.00031 28 3PY 0.00380 0.00014 0.00015 29 3PZ 0.00478 0.00017 0.00010 0.00030 30 4 H 1S -0.04116 0.00279 -0.00166 -0.00202 0.21363 31 2S -0.05280 0.00175 -0.00251 -0.00323 0.21144 32 3PX -0.00175 -0.00023 -0.00003 -0.00003 -0.00726 33 3PY -0.00251 0.00003 0.00000 -0.00009 0.00419 34 3PZ -0.00323 0.00003 -0.00009 0.00006 0.00540 31 32 33 34 31 2S 0.21999 32 3PX -0.00658 0.00031 33 3PY 0.00380 -0.00014 0.00015 34 3PZ 0.00478 -0.00017 0.00010 0.00030 Full Mulliken population analysis: 1 2 3 4 5 1 1 P 1S 2.14580 2 2S -0.14948 2.31261 3 2PX 0.00000 0.00000 2.03564 4 2PY 0.00000 0.00000 0.00000 2.03564 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06080 6 3S 0.00003 -0.09173 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.03340 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03340 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05320 10 4S 0.00216 -0.06397 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00410 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00410 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01050 14 5XX 0.00007 -0.00590 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00590 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00416 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00001 -0.00090 0.00000 -0.00194 -0.00069 21 2S -0.00004 0.00053 0.00000 -0.00419 -0.00139 22 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 3PY 0.00000 -0.00006 0.00000 -0.00007 -0.00006 24 3PZ 0.00000 -0.00005 0.00000 -0.00006 0.00001 25 3 H 1S 0.00001 -0.00090 -0.00145 -0.00048 -0.00069 26 2S -0.00004 0.00053 -0.00314 -0.00105 -0.00139 27 3PX 0.00000 -0.00004 -0.00003 -0.00003 -0.00004 28 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 29 3PZ 0.00000 -0.00005 -0.00004 -0.00001 0.00001 30 4 H 1S 0.00001 -0.00090 -0.00145 -0.00048 -0.00069 31 2S -0.00004 0.00053 -0.00314 -0.00105 -0.00139 32 3PX 0.00000 -0.00004 -0.00003 -0.00003 -0.00004 33 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 34 3PZ 0.00000 -0.00005 -0.00004 -0.00001 0.00001 6 7 8 9 10 6 3S 0.99852 7 3PX 0.00000 0.42109 8 3PY 0.00000 0.00000 0.42109 9 3PZ 0.00000 0.00000 0.00000 0.59352 10 4S 0.37860 0.00000 0.00000 0.00000 0.26022 11 4PX 0.00000 0.06441 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.06441 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.21275 0.00000 14 5XX -0.00533 0.00000 0.00000 0.00000 0.00036 15 5YY -0.00533 0.00000 0.00000 0.00000 0.00036 16 5ZZ -0.02476 0.00000 0.00000 0.00000 -0.01066 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.01823 0.00000 0.07439 0.02693 -0.00215 21 2S -0.00155 0.00000 0.09808 0.03309 -0.02781 22 3PX 0.00000 0.00054 0.00000 0.00000 0.00000 23 3PY 0.00118 0.00000 0.00114 0.00140 0.00005 24 3PZ 0.00109 0.00000 0.00132 -0.00002 0.00031 25 3 H 1S 0.01823 0.05579 0.01860 0.02693 -0.00215 26 2S -0.00155 0.07356 0.02452 0.03309 -0.02781 27 3PX 0.00089 0.00038 0.00061 0.00105 0.00004 28 3PY 0.00030 0.00061 0.00008 0.00035 0.00001 29 3PZ 0.00109 0.00099 0.00033 -0.00002 0.00031 30 4 H 1S 0.01823 0.05579 0.01860 0.02693 -0.00215 31 2S -0.00155 0.07356 0.02452 0.03309 -0.02781 32 3PX 0.00089 0.00038 0.00061 0.00105 0.00004 33 3PY 0.00030 0.00061 0.00008 0.00035 0.00001 34 3PZ 0.00109 0.00099 0.00033 -0.00002 0.00031 11 12 13 14 15 11 4PX 0.02329 12 4PY 0.00000 0.02329 13 4PZ 0.00000 0.00000 0.18531 14 5XX 0.00000 0.00000 0.00000 0.00399 15 5YY 0.00000 0.00000 0.00000 -0.00069 0.00399 16 5ZZ 0.00000 0.00000 0.00000 0.00030 0.00030 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.02048 0.01444 -0.00121 0.00514 21 2S 0.00000 0.03512 0.02604 -0.00688 0.00843 22 3PX 0.00015 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00001 0.00026 -0.00003 0.00009 24 3PZ 0.00000 0.00013 0.00024 -0.00002 0.00014 25 3 H 1S 0.01536 0.00512 0.01444 0.00189 -0.00129 26 2S 0.02634 0.00878 0.02604 0.00369 -0.00397 27 3PX -0.00003 0.00006 0.00019 0.00003 -0.00006 28 3PY 0.00006 0.00005 0.00006 -0.00003 0.00000 29 3PZ 0.00010 0.00003 0.00024 0.00005 -0.00003 30 4 H 1S 0.01536 0.00512 0.01444 0.00189 -0.00129 31 2S 0.02634 0.00878 0.02604 0.00369 -0.00397 32 3PX -0.00003 0.00006 0.00019 0.00003 -0.00006 33 3PY 0.00006 0.00005 0.00006 -0.00003 0.00000 34 3PZ 0.00010 0.00003 0.00024 0.00005 -0.00003 16 17 18 19 20 16 5ZZ 0.00234 17 5XY 0.00000 0.00403 18 5XZ 0.00000 0.00000 0.00937 19 5YZ 0.00000 0.00000 0.00000 0.00937 20 2 H 1S 0.00030 0.00000 0.00000 0.00870 0.21363 21 2S 0.00135 0.00000 0.00000 0.00478 0.13919 22 3PX 0.00000 -0.00007 0.00007 0.00000 0.00000 23 3PY 0.00001 0.00000 0.00000 0.00027 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 25 3 H 1S 0.00030 0.00332 0.00652 0.00217 -0.00010 26 2S 0.00135 0.00183 0.00358 0.00119 -0.00362 27 3PX 0.00001 0.00005 0.00010 0.00012 0.00000 28 3PY 0.00000 0.00000 0.00012 0.00000 0.00001 29 3PZ 0.00000 0.00010 0.00007 0.00002 0.00000 30 4 H 1S 0.00030 0.00332 0.00652 0.00217 -0.00010 31 2S 0.00135 0.00183 0.00358 0.00119 -0.00362 32 3PX 0.00001 0.00005 0.00010 0.00012 0.00000 33 3PY 0.00000 0.00000 0.00012 0.00000 0.00001 34 3PZ 0.00000 0.00010 0.00007 0.00002 0.00000 21 22 23 24 25 21 2S 0.21999 22 3PX 0.00000 0.00007 23 3PY 0.00000 0.00000 0.00039 24 3PZ 0.00000 0.00000 0.00000 0.00030 25 3 H 1S -0.00362 0.00001 0.00001 0.00000 0.21363 26 2S -0.01532 0.00010 0.00001 0.00000 0.13919 27 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00016 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00362 0.00001 0.00001 0.00000 -0.00010 31 2S -0.01532 0.00010 0.00001 0.00000 -0.00362 32 3PX -0.00004 0.00000 0.00000 0.00000 0.00001 33 3PY 0.00016 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.21999 27 3PX 0.00000 0.00031 28 3PY 0.00000 0.00000 0.00015 29 3PZ 0.00000 0.00000 0.00000 0.00030 30 4 H 1S -0.00362 0.00001 0.00000 0.00000 0.21363 31 2S -0.01532 0.00012 0.00000 0.00000 0.13919 32 3PX 0.00012 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.21999 32 3PX 0.00000 0.00031 33 3PY 0.00000 0.00000 0.00015 34 3PZ 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 P 1S 1.99861 2 2S 1.99001 3 2PX 1.98874 4 2PY 1.98874 5 2PZ 1.99073 6 3S 1.30685 7 3PX 0.71532 8 3PY 0.71532 9 3PZ 0.93724 10 4S 0.47825 11 4PX 0.16740 12 4PY 0.16740 13 4PZ 0.51048 14 5XX -0.00409 15 5YY -0.00409 16 5ZZ -0.03161 17 5XY 0.01455 18 5XZ 0.03023 19 5YZ 0.03023 20 2 H 1S 0.50711 21 2S 0.48708 22 3PX 0.00096 23 3PY 0.00460 24 3PZ 0.00349 25 3 H 1S 0.50711 26 2S 0.48708 27 3PX 0.00369 28 3PY 0.00187 29 3PZ 0.00349 30 4 H 1S 0.50711 31 2S 0.48708 32 3PX 0.00369 33 3PY 0.00187 34 3PZ 0.00349 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.984400 0.335299 0.335299 0.335299 2 H 0.335299 0.712762 -0.022413 -0.022413 3 H 0.335299 -0.022413 0.712762 -0.022413 4 H 0.335299 -0.022413 -0.022413 0.712762 Mulliken charges: 1 1 P 0.009704 2 H -0.003235 3 H -0.003235 4 H -0.003235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 APT charges: 1 1 P 0.341037 2 H -0.113680 3 H -0.113679 4 H -0.113679 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P -0.000001 Electronic spatial extent (au): = 54.9105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9603 Tot= 0.9603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5658 YY= -14.5658 ZZ= -16.9499 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7947 YY= 0.7947 ZZ= -1.5894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0715 ZZZ= -2.0132 XYY= 0.0000 XXY= 0.0715 XXZ= -0.3429 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3429 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.9525 YYYY= -29.9525 ZZZZ= -34.5257 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3990 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9842 XXZZ= -10.4262 YYZZ= -10.4262 XXYZ= 0.3990 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.749326132625D+01 E-N=-8.502509229765D+02 KE= 3.419037699525D+02 Symmetry A' KE= 3.103741934206D+02 Symmetry A" KE= 3.152957653183D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.082101 106.046379 2 (A1)--O -6.555969 15.684567 3 (E)--O -4.717791 14.710448 4 (E)--O -4.717791 14.710448 5 (A1)--O -4.713502 14.717250 6 (A1)--O -0.647207 1.585868 7 (E)--O -0.386482 1.054340 8 (E)--O -0.386482 1.054340 9 (A1)--O -0.275088 1.388244 10 (E)--V 0.032656 0.904508 11 (E)--V 0.032656 0.904508 12 (A1)--V 0.116198 1.594786 13 (E)--V 0.280227 1.779018 14 (E)--V 0.280227 1.779018 15 (A1)--V 0.299706 1.653776 16 (A1)--V 0.380914 1.193706 17 (E)--V 0.635123 1.850106 18 (E)--V 0.635123 1.850106 19 (A1)--V 0.665239 1.860907 20 (E)--V 0.675906 1.745230 21 (E)--V 0.675906 1.745230 22 (A1)--V 0.935100 2.524387 23 (E)--V 1.135025 2.615172 24 (E)--V 1.135025 2.615172 25 (A2)--V 1.963839 2.766985 26 (E)--V 2.015296 2.823964 27 (E)--V 2.015296 2.823964 28 (E)--V 2.164864 3.023816 29 (E)--V 2.164864 3.023816 30 (A1)--V 2.219870 3.128756 31 (A1)--V 2.620767 4.438938 32 (E)--V 2.772617 4.049957 33 (E)--V 2.772617 4.049957 34 (A1)--V 3.579493 10.388111 Total kinetic energy from orbitals= 3.419037699525D+02 Exact polarizability: 21.984 0.000 21.984 0.000 0.000 18.599 Approx polarizability: 31.702 0.000 31.702 0.000 0.000 24.565 ******************************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: Title Card Required Storage needed: 3724 in NPA, 4761 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.41027 2 P 1 S Cor( 2S) 1.99929 -7.04383 3 P 1 S Val( 3S) 1.58685 -0.52548 4 P 1 S Ryd( 4S) 0.00177 0.47520 5 P 1 S Ryd( 5S) 0.00000 3.45638 6 P 1 px Cor( 2p) 1.99994 -4.71246 7 P 1 px Val( 3p) 0.93292 -0.11630 8 P 1 px Ryd( 4p) 0.00329 0.28267 9 P 1 py Cor( 2p) 1.99994 -4.71246 10 P 1 py Val( 3p) 0.93292 -0.11630 11 P 1 py Ryd( 4p) 0.00329 0.28267 12 P 1 pz Cor( 2p) 1.99990 -4.70881 13 P 1 pz Val( 3p) 1.49758 -0.14433 14 P 1 pz Ryd( 4p) 0.00962 0.29702 15 P 1 dxy Ryd( 3d) 0.00331 0.86423 16 P 1 dxz Ryd( 3d) 0.00810 0.97075 17 P 1 dyz Ryd( 3d) 0.00810 0.97075 18 P 1 dx2y2 Ryd( 3d) 0.00331 0.86423 19 P 1 dz2 Ryd( 3d) 0.00076 0.74251 20 H 2 S Val( 1S) 1.00039 -0.12533 21 H 2 S Ryd( 2S) 0.00085 0.77012 22 H 2 px Ryd( 2p) 0.00009 2.04946 23 H 2 py Ryd( 2p) 0.00100 2.44278 24 H 2 pz Ryd( 2p) 0.00069 2.19829 25 H 3 S Val( 1S) 1.00039 -0.12533 26 H 3 S Ryd( 2S) 0.00085 0.77012 27 H 3 px Ryd( 2p) 0.00078 2.34445 28 H 3 py Ryd( 2p) 0.00032 2.14779 29 H 3 pz Ryd( 2p) 0.00069 2.19829 30 H 4 S Val( 1S) 1.00039 -0.12533 31 H 4 S Ryd( 2S) 0.00085 0.77012 32 H 4 px Ryd( 2p) 0.00078 2.34445 33 H 4 py Ryd( 2p) 0.00032 2.14779 34 H 4 pz Ryd( 2p) 0.00069 2.19829 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.00909 9.99907 4.95027 0.04157 14.99091 H 2 -0.00303 0.00000 1.00039 0.00264 1.00303 H 3 -0.00303 0.00000 1.00039 0.00264 1.00303 H 4 -0.00303 0.00000 1.00039 0.00264 1.00303 ======================================================================= * Total * 0.00000 9.99907 7.95143 0.04949 18.00000 Natural Population -------------------------------------------------------- Core 9.99907 ( 99.9907% of 10) Valence 7.95143 ( 99.3929% of 8) Natural Minimal Basis 17.95051 ( 99.7250% of 18) Natural Rydberg Basis 0.04949 ( 0.2750% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.59)3p( 3.36)3d( 0.02)4p( 0.02) H 2 1S( 1.00) H 3 1S( 1.00) H 4 1S( 1.00) 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 17.98871 0.01129 5 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99907 ( 99.991% of 10) Valence Lewis 7.98964 ( 99.870% of 8) ================== ============================ Total Lewis 17.98871 ( 99.937% of 18) ----------------------------------------------------- Valence non-Lewis 0.00754 ( 0.042% of 18) Rydberg non-Lewis 0.00375 ( 0.021% of 18) ================== ============================ Total non-Lewis 0.01129 ( 0.063% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99669) BD ( 1) P 1 - H 2 ( 49.89%) 0.7063* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3893 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.8101 -0.0481 0.0000 -0.4256 -0.0156 0.0000 0.0000 -0.0755 -0.0482 0.0037 ( 50.11%) 0.7079* H 2 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 0.0000 -0.0308 0.0200 2. (1.99669) BD ( 1) P 1 - H 3 ( 49.89%) 0.7063* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3893 -0.0192 0.0000 0.0000 -0.7016 0.0417 0.0000 -0.4051 0.0241 0.0000 -0.4256 -0.0156 0.0418 0.0654 0.0377 0.0241 0.0037 ( 50.11%) 0.7079* H 3 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 0.0267 0.0154 0.0200 3. (1.99669) BD ( 1) P 1 - H 4 ( 49.89%) 0.7063* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3893 -0.0192 0.0000 0.0000 0.7016 -0.0417 0.0000 -0.4051 0.0241 0.0000 -0.4256 -0.0156 -0.0418 -0.0654 0.0377 0.0241 0.0037 ( 50.11%) 0.7079* H 4 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 -0.0267 0.0154 0.0200 4. (2.00000) CR ( 1) P 1 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 5. (1.99929) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99994) CR ( 3) P 1 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 7. (1.99994) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99990) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99956) LP ( 1) P 1 s( 54.44%)p 0.84( 45.53%)d 0.00( 0.04%) 0.0000 0.0000 0.7376 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6715 0.0663 0.0000 0.0000 0.0000 0.0000 -0.0189 10. (0.00002) RY*( 1) P 1 s( 0.65%)p99.99( 89.38%)d15.39( 9.97%) 11. (0.00000) RY*( 2) P 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 3) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4) P 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5) P 1 s( 99.25%)p 0.01( 0.75%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) P 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 16. (0.00000) RY*( 7) P 1 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 17. (0.00000) RY*( 8) P 1 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 18. (0.00000) RY*( 9) P 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 19. (0.00000) RY*(10) P 1 s( 0.08%)p99.99( 9.93%)d99.99( 89.99%) 20. (0.00093) RY*( 1) H 2 s( 90.31%)p 0.11( 9.69%) 0.0075 0.9503 0.0000 0.1069 -0.2923 21. (0.00020) RY*( 2) H 2 s( 8.66%)p10.55( 91.34%) -0.0195 0.2937 0.0000 0.0043 0.9557 22. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00002) RY*( 4) H 2 s( 1.16%)p85.11( 98.84%) 24. (0.00093) RY*( 1) H 3 s( 90.31%)p 0.11( 9.69%) 0.0075 0.9503 -0.0926 -0.0534 -0.2923 25. (0.00020) RY*( 2) H 3 s( 8.66%)p10.55( 91.34%) -0.0195 0.2937 -0.0037 -0.0022 0.9557 26. (0.00009) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00002) RY*( 4) H 3 s( 1.16%)p85.11( 98.84%) 28. (0.00093) RY*( 1) H 4 s( 90.31%)p 0.11( 9.69%) 0.0075 0.9503 0.0926 -0.0534 -0.2923 29. (0.00020) RY*( 2) H 4 s( 8.66%)p10.55( 91.34%) -0.0195 0.2937 0.0037 -0.0022 0.9557 30. (0.00009) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 31. (0.00002) RY*( 4) H 4 s( 1.16%)p85.11( 98.84%) 32. (0.00251) BD*( 1) P 1 - H 2 ( 50.11%) 0.7079* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3893 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.8101 -0.0481 0.0000 -0.4256 -0.0156 0.0000 0.0000 -0.0755 -0.0482 0.0037 ( 49.89%) -0.7063* H 2 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 0.0000 -0.0308 0.0200 33. (0.00251) BD*( 1) P 1 - H 3 ( 50.11%) 0.7079* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3893 -0.0192 0.0000 0.0000 -0.7016 0.0417 0.0000 -0.4051 0.0241 0.0000 -0.4256 -0.0156 0.0418 0.0654 0.0377 0.0241 0.0037 ( 49.89%) -0.7063* H 3 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 0.0267 0.0154 0.0200 34. (0.00251) BD*( 1) P 1 - H 4 ( 50.11%) 0.7079* P 1 s( 15.20%)p 5.53( 84.00%)d 0.05( 0.80%) 0.0000 0.0002 0.3893 -0.0192 0.0000 0.0000 0.7016 -0.0417 0.0000 -0.4051 0.0241 0.0000 -0.4256 -0.0156 -0.0418 -0.0654 0.0377 0.0241 0.0037 ( 49.89%) -0.7063* H 4 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0017 -0.0267 0.0154 0.0200 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) P 1 - H 2 122.8 90.0 120.1 90.0 2.7 -- -- -- 2. BD ( 1) P 1 - H 3 122.8 210.0 120.1 210.0 2.7 -- -- -- 3. BD ( 1) P 1 - H 4 122.8 330.0 120.1 330.0 2.7 -- -- -- 9. LP ( 1) P 1 -- -- 0.0 0.0 -- -- -- -- 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) P 1 - H 2 / 33. BD*( 1) P 1 - H 3 0.55 0.71 0.018 1. BD ( 1) P 1 - H 2 / 34. BD*( 1) P 1 - H 4 0.55 0.71 0.018 2. BD ( 1) P 1 - H 3 / 32. BD*( 1) P 1 - H 2 0.55 0.71 0.018 2. BD ( 1) P 1 - H 3 / 34. BD*( 1) P 1 - H 4 0.55 0.71 0.018 3. BD ( 1) P 1 - H 4 / 32. BD*( 1) P 1 - H 2 0.55 0.71 0.018 3. BD ( 1) P 1 - H 4 / 33. BD*( 1) P 1 - H 3 0.55 0.71 0.018 5. CR ( 2) P 1 / 20. RY*( 1) H 2 0.62 7.98 0.063 5. CR ( 2) P 1 / 24. RY*( 1) H 3 0.62 7.98 0.063 5. CR ( 2) P 1 / 28. RY*( 1) H 4 0.62 7.98 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3P) 1. BD ( 1) P 1 - H 2 1.99669 -0.48141 33(g),34(g) 2. BD ( 1) P 1 - H 3 1.99669 -0.48141 32(g),34(g) 3. BD ( 1) P 1 - H 4 1.99669 -0.48141 32(g),33(g) 4. CR ( 1) P 1 2.00000 -76.41028 5. CR ( 2) P 1 1.99929 -7.04344 20(v),24(v),28(v) 6. CR ( 3) P 1 1.99994 -4.71246 7. CR ( 4) P 1 1.99994 -4.71246 8. CR ( 5) P 1 1.99990 -4.70880 9. LP ( 1) P 1 1.99956 -0.44333 10. RY*( 1) P 1 0.00002 0.34453 11. RY*( 2) P 1 0.00000 3.45621 12. RY*( 3) P 1 0.00000 0.27370 13. RY*( 4) P 1 0.00000 0.27370 14. RY*( 5) P 1 0.00000 0.47480 15. RY*( 6) P 1 0.00000 0.85426 16. RY*( 7) P 1 0.00000 0.95463 17. RY*( 8) P 1 0.00000 0.95286 18. RY*( 9) P 1 0.00000 0.85603 19. RY*( 10) P 1 0.00000 0.69829 20. RY*( 1) H 2 0.00093 0.94108 21. RY*( 2) H 2 0.00020 2.06398 22. RY*( 3) H 2 0.00009 2.04946 23. RY*( 4) H 2 0.00002 2.40299 24. RY*( 1) H 3 0.00093 0.94108 25. RY*( 2) H 3 0.00020 2.06398 26. RY*( 3) H 3 0.00009 2.04946 27. RY*( 4) H 3 0.00002 2.40299 28. RY*( 1) H 4 0.00093 0.94108 29. RY*( 2) H 4 0.00020 2.06398 30. RY*( 3) H 4 0.00009 2.04946 31. RY*( 4) H 4 0.00002 2.40299 32. BD*( 1) P 1 - H 2 0.00251 0.22854 33. BD*( 1) P 1 - H 3 0.00251 0.22854 34. BD*( 1) P 1 - H 4 0.00251 0.22854 ------------------------------- Total Lewis 17.98871 ( 99.9373%) Valence non-Lewis 0.00754 ( 0.0419%) Rydberg non-Lewis 0.00375 ( 0.0208%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -39.2160 -39.2104 -31.8525 -0.0050 0.0081 0.0255 Low frequencies --- 1036.1707 1154.9599 1154.9600 Diagonal vibrational polarizability: 0.7365793 0.7366233 0.8641114 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 A1 E E Frequencies -- 1036.1707 1154.9599 1154.9600 Red. masses -- 1.0757 1.0255 1.0255 Frc consts -- 0.6805 0.8059 0.8059 IR Inten -- 25.2563 13.0559 13.0560 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 0.02 0.00 2 1 0.00 -0.31 -0.49 0.72 0.00 0.00 0.00 0.22 0.32 3 1 0.27 0.15 -0.49 0.01 -0.41 0.28 0.41 -0.48 -0.16 4 1 -0.27 0.15 -0.49 0.01 0.41 -0.28 -0.41 -0.48 -0.16 4 5 6 A1 E E Frequencies -- 2395.9790 2410.6865 2410.6868 Red. masses -- 1.0315 1.0409 1.0409 Frc consts -- 3.4889 3.5641 3.5641 IR Inten -- 49.2894 102.1923 102.1833 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.03 0.00 0.03 0.00 0.03 0.00 0.00 2 1 0.00 0.50 -0.29 0.00 -0.69 0.44 0.01 0.00 0.00 3 1 -0.43 -0.25 -0.29 -0.30 -0.17 -0.22 -0.51 -0.30 -0.38 4 1 0.43 -0.25 -0.29 0.30 -0.17 -0.22 -0.51 0.30 0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 33.99724 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.57939 13.57939 15.46245 X 0.99343 0.11445 0.00000 Y -0.11445 0.99343 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 6.37833 6.37833 5.60156 Rotational constants (GHZ): 132.90293 132.90293 116.71764 Zero-point vibrational energy 63183.4 (Joules/Mol) 15.10120 (Kcal/Mol) Vibrational temperatures: 1490.82 1661.73 1661.73 3447.28 3468.44 (Kelvin) 3468.44 Zero-point correction= 0.024065 (Hartree/Particle) Thermal correction to Energy= 0.026970 Thermal correction to Enthalpy= 0.027914 Thermal correction to Gibbs Free Energy= 0.004059 Sum of electronic and zero-point Energies= -343.121002 Sum of electronic and thermal Energies= -343.118097 Sum of electronic and thermal Enthalpies= -343.117153 Sum of electronic and thermal Free Energies= -343.141008 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.924 6.781 50.208 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.502 Rotational 0.889 2.981 13.524 Vibrational 15.147 0.819 0.181 Q Log10(Q) Ln(Q) Total Bot 0.135792D-01 -1.867126 -4.299216 Total V=0 0.159264D+10 9.202117 21.188658 Vib (Bot) 0.864986D-11 -11.062991 -25.473479 Vib (V=0) 0.101450D+01 0.006252 0.014396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779149D+07 6.891621 15.868543 Rotational 0.201486D+03 2.304245 5.305720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000205216 0.000000002 0.000000000 2 1 0.000068404 -0.000121371 -0.000000533 3 1 0.000068406 0.000060222 0.000105376 4 1 0.000068406 0.000061146 -0.000104843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205216 RMS 0.000091444 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139077 RMS 0.000091532 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. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.21397 R2 -0.00038 0.21397 R3 -0.00038 -0.00038 0.21397 A1 0.00392 0.00392 0.00103 0.04264 A2 0.00829 0.00285 0.00845 -0.01192 0.16712 A3 0.00285 0.00829 0.00845 -0.01192 -0.00836 D1 -0.00465 -0.00465 -0.00211 -0.04128 0.00180 A3 D1 A3 0.16712 D1 0.00180 0.04121 ITU= 0 Eigenvalues --- 0.07986 0.15790 0.17473 0.21448 0.21510 Eigenvalues --- 0.21795 Angle between quadratic step and forces= 4.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.04D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69020 0.00014 0.00000 0.00065 0.00065 2.69085 R2 2.69020 0.00014 0.00000 0.00065 0.00065 2.69085 R3 2.69020 0.00014 0.00000 0.00065 0.00065 2.69085 A1 1.63080 0.00001 0.00000 0.00002 0.00002 1.63082 A2 1.63080 0.00002 0.00000 0.00002 0.00002 1.63082 A3 1.63080 0.00002 0.00000 0.00002 0.00002 1.63082 D1 -1.63463 -0.00001 0.00000 -0.00002 -0.00002 -1.63466 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-1.361583D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4236 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4236 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.4236 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 93.438 -DE/DX = 0.0 ! ! A2 A(2,1,4) 93.438 -DE/DX = 0.0 ! ! A3 A(3,1,4) 93.438 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -93.6576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-150|Freq|RB3LYP|6-31G(d,p)|H3P1|AT3815|17-M ar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|P,-3.8367980588,-0.4999971404,0. |H,-3.0657622483,-1.6966999597,-0.0052578523|H,-3.0657407292,0.0937869 352,1.0389959431|H,-3.0657406197,0.1028938025,-1.0337380908||Version=E M64W-G09RevD.01|State=1-A1|HF=-343.1450676|RMSD=0.000e+000|RMSF=9.144e -005|ZeroPoint=0.0240653|Thermal=0.0269703|Dipole=0.3777999,-0.0000045 ,0.|DipoleDeriv=0.4214893,0.0000082,0.,0.0000015,0.3008217,0.,0.,0.,0. 3008015,-0.1404911,0.2405805,0.001057,0.063421,-0.1574438,-0.0005024,0 .0002786,-0.0005024,-0.0431052,-0.1404978,-0.1193766,-0.2088722,-0.031 4692,-0.071253,-0.0492501,-0.0550657,-0.0492581,-0.1292873,-0.1404978, -0.1212073,0.2078152,-0.0319518,-0.072123,0.0497524,0.054787,0.0497604 ,-0.1284172|Polar=18.5990463,0.0000473,21.984499,0.,0.0000008,21.98431 06|PG=C03V [C3(P1),3SGV(H1)]|NImag=0||0.24167610,0.00000015,0.25154340 ,0.,0.,0.25154449,-0.08055666,0.10810554,0.00047497,0.07324416,0.07513 514,-0.14254791,-0.00051581,-0.08629964,0.16118707,0.00033011,-0.00051 581,-0.02514955,-0.00037917,0.00059506,0.02575206,-0.08055983,-0.05364 148,-0.09386132,0.00365625,0.00554109,0.00939075,0.07324727,-0.0372817 4,-0.05405092,-0.05057525,-0.01090224,-0.00925101,-0.01510202,0.042821 80,0.05909393,-0.06523525,-0.05057526,-0.11364377,-0.00019921,-0.00059 786,-0.00036983,0.07492889,0.05834575,0.12784210,-0.08055985,-0.054464 19,0.09338634,0.00365625,0.00562340,-0.00934170,0.00365644,0.00536217, -0.00949441,0.07324728,-0.03785354,-0.05494431,0.05109107,-0.01090357, -0.00938828,0.01502277,0.00527853,0.00420793,-0.00717266,0.04347857,0. 06012459,0.06490513,0.05109107,-0.11275036,0.00010340,0.00051861,-0.00 023256,0.00954117,0.00733116,-0.01382897,-0.07454972,-0.05894081,0.126 81143||0.00020522,0.,0.,-0.00006840,0.00012137,0.00000053,-0.00006841, -0.00006022,-0.00010538,-0.00006841,-0.00006115,0.00010484|||@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 20:08:08 2016.