Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2528. 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. 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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 13-Mar-2018 ****************************************** %chk=H:\Chemistry Year 1\Introduction to Modelling 2\1styearlab\Anisha_Sri_PH5_o pt.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; ------- PH5_opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0. 0. -0.025 H 0. 1.3 -0.025 H 0. 0. -1.325 H 0. 0. 1.325 H -1.12583 -0.65 -0.025 H 1.12583 -0.65 -0.025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.35 estimate D2E/DX2 ! ! R4 R(1,5) 1.3 estimate D2E/DX2 ! ! R5 R(1,6) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A10 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.025000 2 1 0 0.000000 1.300000 -0.025000 3 1 0 0.000000 0.000000 -1.325000 4 1 0 0.000000 0.000000 1.325000 5 1 0 -1.125833 -0.650000 -0.025000 6 1 0 1.125833 -0.650000 -0.025000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.300000 0.000000 3 H 1.300000 1.838478 0.000000 4 H 1.350000 1.874166 2.650000 0.000000 5 H 1.300000 2.251666 1.838478 1.874166 0.000000 6 H 1.300000 2.251666 1.838478 1.874166 2.251666 6 6 H 0.000000 Stoichiometry H5P Framework group C3V[C3(HPH),3SGV(H)] Deg. of freedom 4 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 0.002500 2 1 0 0.000000 1.300000 0.002500 3 1 0 0.000000 0.000000 1.302500 4 1 0 0.000000 0.000000 -1.347500 5 1 0 1.125833 -0.650000 0.002500 6 1 0 -1.125833 -0.650000 0.002500 --------------------------------------------------------------------- Rotational constants (GHZ): 98.9063314 82.9203641 82.9203641 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 13 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. 44 basis functions, 87 primitive gaussians, 44 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 32.9186107517 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 44 RedAO= T EigKep= 9.93D-03 NBF= 31 13 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 31 13 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1385521. 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) = -344.207784292 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0012 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.09948 -6.57513 -4.73761 -4.73761 -4.73318 Alpha occ. eigenvalues -- -0.71665 -0.44535 -0.44535 -0.43554 -0.20778 Alpha virt. eigenvalues -- 0.06252 0.06252 0.12993 0.24239 0.26004 Alpha virt. eigenvalues -- 0.26004 0.30560 0.38040 0.55536 0.58593 Alpha virt. eigenvalues -- 0.58593 0.68154 0.68154 0.99325 1.12631 Alpha virt. eigenvalues -- 1.20315 1.20315 1.44320 1.91041 2.02012 Alpha virt. eigenvalues -- 2.02012 2.06827 2.06827 2.12321 2.32297 Alpha virt. eigenvalues -- 2.32297 2.41497 2.41497 2.67847 2.86093 Alpha virt. eigenvalues -- 3.10705 3.10705 3.13222 3.69519 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -77.09948 -6.57513 -4.73761 -4.73761 -4.73318 1 1 P 1S 0.99625 -0.27409 0.00000 0.00000 -0.00002 2 2S 0.01421 1.02311 0.00000 0.00000 0.00004 3 2PX 0.00000 0.00000 0.00000 0.99168 0.00000 4 2PY 0.00000 0.00000 0.99168 0.00000 0.00000 5 2PZ 0.00000 -0.00010 0.00000 0.00000 0.99177 6 3S -0.02717 0.08008 0.00000 0.00000 0.00024 7 3PX 0.00000 0.00000 0.00000 0.02888 0.00000 8 3PY 0.00000 0.00000 0.02888 0.00000 0.00000 9 3PZ 0.00003 -0.00010 0.00000 0.00000 0.02853 10 4S 0.00497 -0.02565 0.00000 0.00000 0.00070 11 4PX 0.00000 0.00000 0.00000 -0.00766 0.00000 12 4PY 0.00000 0.00000 -0.00766 0.00000 0.00000 13 4PZ -0.00008 0.00030 0.00000 0.00000 -0.00697 14 5XX 0.00966 -0.01989 -0.00073 0.00000 -0.00011 15 5YY 0.00966 -0.01989 0.00073 0.00000 -0.00011 16 5ZZ 0.00976 -0.02046 0.00000 0.00000 -0.00027 17 5XY 0.00000 0.00000 0.00000 -0.00085 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00003 0.00000 19 5YZ 0.00000 0.00000 0.00003 0.00000 0.00000 20 2 H 1S 0.00011 -0.00077 -0.00118 0.00000 0.00001 21 2S -0.00047 0.00360 0.00057 0.00000 -0.00019 22 3PX 0.00000 0.00000 0.00000 -0.00033 0.00000 23 3PY 0.00021 -0.00067 -0.00061 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00050 25 3 H 1S 0.00006 -0.00055 0.00000 0.00000 -0.00089 26 2S -0.00035 0.00290 0.00000 0.00000 -0.00003 27 3PX 0.00000 0.00000 0.00000 -0.00053 0.00000 28 3PY 0.00000 0.00000 -0.00053 0.00000 0.00000 29 3PZ 0.00024 -0.00070 0.00000 0.00000 -0.00075 30 4 H 1S 0.00012 -0.00077 0.00000 0.00000 0.00127 31 2S -0.00048 0.00335 0.00000 0.00000 -0.00041 32 3PX 0.00000 0.00000 0.00000 -0.00051 0.00000 33 3PY 0.00000 0.00000 -0.00051 0.00000 0.00000 34 3PZ -0.00023 0.00051 0.00000 0.00000 -0.00019 35 5 H 1S 0.00011 -0.00077 0.00059 -0.00102 0.00001 36 2S -0.00047 0.00360 -0.00028 0.00049 -0.00019 37 3PX 0.00019 -0.00058 0.00012 -0.00054 0.00000 38 3PY -0.00011 0.00033 -0.00040 0.00012 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00050 40 6 H 1S 0.00011 -0.00077 0.00059 0.00102 0.00001 41 2S -0.00047 0.00360 -0.00028 -0.00049 -0.00019 42 3PX -0.00019 0.00058 -0.00012 -0.00054 0.00000 43 3PY -0.00011 0.00033 -0.00040 -0.00012 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00050 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (A1)--O Eigenvalues -- -0.71665 -0.44535 -0.44535 -0.43554 -0.20778 1 1 P 1S 0.06697 0.00000 0.00000 -0.00092 0.00055 2 2S -0.30432 0.00000 0.00000 0.00424 0.00240 3 2PX 0.00000 0.00000 -0.20374 0.00000 0.00000 4 2PY 0.00000 -0.20374 0.00000 0.00000 0.00000 5 2PZ -0.00450 0.00000 0.00000 -0.21077 -0.00043 6 3S 0.63108 0.00000 0.00000 -0.00871 0.01645 7 3PX 0.00000 0.00000 0.49112 0.00000 0.00000 8 3PY 0.00000 0.49112 0.00000 0.00000 0.00000 9 3PZ 0.00820 0.00000 0.00000 0.51002 -0.00130 10 4S 0.14136 0.00000 0.00000 -0.00910 -0.10340 11 4PX 0.00000 0.00000 0.08512 0.00000 0.00000 12 4PY 0.00000 0.08512 0.00000 0.00000 0.00000 13 4PZ 0.00109 0.00000 0.00000 0.14144 -0.01940 14 5XX -0.01408 -0.05765 0.00000 -0.00338 -0.09940 15 5YY -0.01408 0.05765 0.00000 -0.00338 -0.09940 16 5ZZ -0.01539 0.00000 0.00000 0.00437 0.21425 17 5XY 0.00000 0.00000 -0.06657 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00079 0.00000 0.00000 19 5YZ 0.00000 0.00079 0.00000 0.00000 0.00000 20 2 H 1S 0.12143 0.28139 0.00000 -0.00605 -0.16362 21 2S 0.04865 0.23700 0.00000 -0.00549 -0.26953 22 3PX 0.00000 0.00000 0.00448 0.00000 0.00000 23 3PY -0.01294 -0.01271 0.00000 0.00022 0.00197 24 3PZ 0.00012 0.00010 0.00000 0.00597 -0.00014 25 3 H 1S 0.10764 0.00000 0.00000 0.23179 0.24528 26 2S 0.03721 0.00000 0.00000 0.15323 0.48600 27 3PX 0.00000 0.00000 0.00428 0.00000 0.00000 28 3PY 0.00000 0.00428 0.00000 0.00000 0.00000 29 3PZ -0.01086 0.00000 0.00000 -0.01366 0.00154 30 4 H 1S 0.09422 0.00000 0.00000 -0.21973 0.25577 31 2S 0.03458 0.00000 0.00000 -0.14552 0.48129 32 3PX 0.00000 0.00000 0.00400 0.00000 0.00000 33 3PY 0.00000 0.00400 0.00000 0.00000 0.00000 34 3PZ 0.00946 0.00000 0.00000 -0.01300 0.00056 35 5 H 1S 0.12143 -0.14069 0.24369 -0.00605 -0.16362 36 2S 0.04865 -0.11850 0.20525 -0.00549 -0.26953 37 3PX -0.01121 0.00744 -0.00841 0.00019 0.00170 38 3PY 0.00647 0.00018 0.00744 -0.00011 -0.00098 39 3PZ 0.00012 -0.00005 0.00009 0.00597 -0.00014 40 6 H 1S 0.12143 -0.14069 -0.24369 -0.00605 -0.16362 41 2S 0.04865 -0.11850 -0.20525 -0.00549 -0.26953 42 3PX 0.01121 -0.00744 -0.00841 -0.00019 -0.00170 43 3PY 0.00647 0.00018 -0.00744 -0.00011 -0.00098 44 3PZ 0.00012 -0.00005 -0.00009 0.00597 -0.00014 11 12 13 14 15 (E)--V (E)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 0.06252 0.06252 0.12993 0.24239 0.26004 1 1 P 1S 0.00000 0.00000 0.06792 0.00093 0.00000 2 2S 0.00000 0.00000 -0.19781 -0.01181 0.00000 3 2PX -0.09579 0.00000 0.00000 0.00000 -0.27790 4 2PY 0.00000 -0.09579 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00716 0.16986 0.00000 6 3S 0.00000 0.00000 1.19286 -0.01514 0.00000 7 3PX 0.28914 0.00000 0.00000 0.00000 1.19196 8 3PY 0.00000 0.28914 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.01943 -0.75714 0.00000 10 4S 0.00000 0.00000 1.33729 0.43162 0.00000 11 4PX 1.64122 0.00000 0.00000 0.00000 -0.98612 12 4PY 0.00000 1.64122 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.12688 2.82297 0.00000 14 5XX 0.00000 0.16309 0.01401 0.00269 0.00000 15 5YY 0.00000 -0.16309 0.01401 0.00269 0.00000 16 5ZZ 0.00000 0.00000 -0.00510 -0.00160 0.00000 17 5XY 0.18832 0.00000 0.00000 0.00000 -0.01471 18 5XZ 0.00105 0.00000 0.00000 0.00000 0.00179 19 5YZ 0.00000 0.00105 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 -0.15844 -0.04485 -0.00711 0.00000 21 2S 0.00000 -1.44789 -0.82440 -0.12006 0.00000 22 3PX 0.02884 0.00000 0.00000 0.00000 0.00995 23 3PY 0.00000 -0.00010 -0.00929 0.00040 0.00000 24 3PZ 0.00000 -0.00002 -0.00065 0.00230 0.00000 25 3 H 1S 0.00000 0.00000 -0.02031 -0.13352 0.00000 26 2S 0.00000 0.00000 -0.58025 -1.46010 0.00000 27 3PX 0.00596 0.00000 0.00000 0.00000 0.00765 28 3PY 0.00000 0.00596 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 -0.00993 0.02284 0.00000 30 4 H 1S 0.00000 0.00000 -0.03735 0.12022 0.00000 31 2S 0.00000 0.00000 -0.76261 1.25534 0.00000 32 3PX 0.00530 0.00000 0.00000 0.00000 0.00637 33 3PY 0.00000 0.00530 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00995 0.02424 0.00000 35 5 H 1S -0.13721 0.07922 -0.04485 -0.00711 0.06540 36 2S -1.25391 0.72394 -0.82440 -0.12006 -0.27319 37 3PX 0.00714 0.01253 -0.00805 0.00035 -0.01468 38 3PY 0.01253 0.02161 0.00465 -0.00020 0.01422 39 3PZ -0.00002 0.00001 -0.00065 0.00230 0.00008 40 6 H 1S 0.13721 0.07922 -0.04485 -0.00711 -0.06540 41 2S 1.25391 0.72394 -0.82440 -0.12006 0.27319 42 3PX 0.00714 -0.01253 0.00805 -0.00035 -0.01468 43 3PY -0.01253 0.02161 0.00465 -0.00020 -0.01422 44 3PZ 0.00002 0.00001 -0.00065 0.00230 -0.00008 16 17 18 19 20 (E)--V (A1)--V (A1)--V (A1)--V (E)--V Eigenvalues -- 0.26004 0.30560 0.38040 0.55536 0.58593 1 1 P 1S 0.00000 -0.00441 -0.03210 -0.00087 0.00000 2 2S 0.00000 -0.00014 -0.18652 -0.00454 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.27790 0.00000 0.00000 0.00000 0.00070 5 2PZ 0.00000 0.23737 -0.01772 -0.00038 0.00000 6 3S 0.00000 -0.12197 -1.54299 -0.02809 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.19196 0.00000 0.00000 0.00000 -0.00346 9 3PZ 0.00000 -0.97998 0.09101 -0.00253 0.00000 10 4S 0.00000 -0.00560 7.54172 0.19692 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.98612 0.00000 0.00000 0.00000 -0.00754 13 4PZ 0.00000 -2.13117 -0.02416 -0.12020 0.00000 14 5XX -0.01274 -0.00810 0.01314 0.30388 0.00209 15 5YY 0.01274 -0.00810 0.01314 0.30388 -0.00209 16 5ZZ 0.00000 0.00782 -0.03087 -0.63743 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 0.00179 0.00000 0.00000 0.00000 0.91437 20 2 H 1S 0.07551 -0.00778 -0.17697 0.22193 -0.00431 21 2S -0.31545 0.01104 -1.82900 -0.70350 0.01268 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.02289 0.00099 0.01464 -0.00112 0.00013 24 3PZ 0.00009 -0.02105 0.00015 -0.00044 0.09885 25 3 H 1S 0.00000 0.09101 -0.07366 -0.36384 0.00000 26 2S 0.00000 2.26579 -1.68449 1.06834 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00765 0.00000 0.00000 0.00000 0.09058 29 3PZ 0.00000 0.00547 0.01017 -0.01457 0.00000 30 4 H 1S 0.00000 -0.09441 -0.08885 -0.36939 0.00000 31 2S 0.00000 -2.14758 -1.56759 0.86912 0.00000 32 3PX 0.00000 0.00000 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0.00000 0.00000 0.00000 43 3PY -0.00002 0.00002 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.26245 22 3PX 0.00000 0.00004 23 3PY 0.00000 0.00000 0.00067 24 3PZ 0.00000 0.00000 0.00000 0.00007 25 3 H 1S -0.01679 0.00000 0.00002 0.00003 0.25095 26 2S -0.09824 0.00000 -0.00007 0.00011 0.20898 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00013 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00011 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.01604 0.00000 0.00001 0.00003 0.00001 31 2S -0.09254 0.00000 -0.00006 0.00012 0.00435 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00012 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00205 0.00000 0.00000 0.00000 -0.00082 36 2S 0.02182 0.00004 -0.00003 0.00000 -0.01679 37 3PX -0.00004 0.00000 0.00000 0.00000 0.00001 38 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 40 6 H 1S 0.00205 0.00000 0.00000 0.00000 -0.00082 41 2S 0.02182 0.00004 -0.00003 0.00000 -0.01679 42 3PX -0.00004 0.00000 0.00000 0.00000 0.00001 43 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 26 27 28 29 30 26 2S 0.52215 27 3PX 0.00000 0.00004 28 3PY 0.00000 0.00000 0.00004 29 3PZ 0.00000 0.00000 0.00000 0.00062 30 4 H 1S 0.00465 0.00000 0.00000 0.00000 0.24516 31 2S 0.05636 0.00000 0.00000 -0.00010 0.20846 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.02052 0.00002 0.00001 0.00003 -0.00072 36 2S -0.09824 0.00010 0.00003 0.00011 -0.01604 37 3PX -0.00005 0.00000 0.00000 0.00000 0.00001 38 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00011 0.00000 0.00000 0.00000 0.00003 40 6 H 1S -0.02052 0.00002 0.00001 0.00003 -0.00072 41 2S -0.09824 0.00010 0.00003 0.00011 -0.01604 42 3PX -0.00005 0.00000 0.00000 0.00000 0.00001 43 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00011 0.00000 0.00000 0.00000 0.00003 31 32 33 34 35 31 2S 0.50805 32 3PX 0.00000 0.00003 33 3PY 0.00000 0.00000 0.00003 34 3PZ 0.00000 0.00000 0.00000 0.00052 35 5 H 1S -0.01871 0.00002 0.00001 0.00002 0.24147 36 2S -0.09254 0.00009 0.00003 0.00005 0.15368 37 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000 40 6 H 1S -0.01871 0.00002 0.00001 0.00002 0.00001 41 2S -0.09254 0.00009 0.00003 0.00005 0.00205 42 3PX -0.00004 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00012 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.26245 37 3PX 0.00000 0.00051 38 3PY 0.00000 0.00000 0.00020 39 3PZ 0.00000 0.00000 0.00000 0.00007 40 6 H 1S 0.00205 0.00000 0.00000 0.00000 0.24147 41 2S 0.02182 0.00002 0.00000 0.00000 0.15368 42 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 2S 0.26245 42 3PX 0.00000 0.00051 43 3PY 0.00000 0.00000 0.00020 44 3PZ 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98860 3 2PX 1.98993 4 2PY 1.98993 5 2PZ 1.99055 6 3S 1.18222 7 3PX 0.82791 8 3PY 0.82791 9 3PZ 0.89662 10 4S 0.23545 11 4PX 0.13381 12 4PY 0.13381 13 4PZ 0.23715 14 5XX 0.03325 15 5YY 0.03325 16 5ZZ 0.16373 17 5XY 0.03238 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S 0.56544 21 2S 0.44101 22 3PX 0.00067 23 3PY 0.00778 24 3PZ 0.00138 25 3 H 1S 0.59249 26 2S 0.51808 27 3PX 0.00092 28 3PY 0.00092 29 3PZ 0.00730 30 4 H 1S 0.57824 31 2S 0.55000 32 3PX 0.00078 33 3PY 0.00078 34 3PZ 0.00657 35 5 H 1S 0.56544 36 2S 0.44101 37 3PX 0.00600 38 3PY 0.00245 39 3PZ 0.00138 40 6 H 1S 0.56544 41 2S 0.44101 42 3PX 0.00600 43 3PY 0.00245 44 3PZ 0.00138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.892969 0.415968 0.270666 0.283542 0.415968 0.415968 2 H 0.415968 0.812056 -0.135966 -0.127697 0.025959 0.025959 3 H 0.270666 -0.135966 1.191741 0.065209 -0.135966 -0.135966 4 H 0.283542 -0.127697 0.065209 1.170710 -0.127697 -0.127697 5 H 0.415968 0.025959 -0.135966 -0.127697 0.812056 0.025959 6 H 0.415968 0.025959 -0.135966 -0.127697 0.025959 0.812056 Mulliken charges: 1 1 P 0.304921 2 H -0.016278 3 H -0.119718 4 H -0.136369 5 H -0.016278 6 H -0.016278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 Electronic spatial extent (au): = 68.4660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1691 Tot= 0.1691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6501 YY= -15.6501 ZZ= -19.5660 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3053 YY= 1.3053 ZZ= -2.6106 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4886 ZZZ= 0.8640 XYY= 0.0000 XXY= 0.4886 XXZ= 0.1211 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1211 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.6774 YYYY= -31.6774 ZZZZ= -53.1707 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0126 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.5591 XXZZ= -12.1741 YYZZ= -12.1741 XXYZ= 0.0126 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.291861075170D+01 E-N=-8.832401109079D+02 KE= 3.437870960833D+02 Symmetry A' KE= 3.119919601308D+02 Symmetry A" KE= 3.179513595250D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.099475 106.045174 2 (A1)--O -6.575131 15.678253 3 (E)--O -4.737607 14.706956 4 (E)--O -4.737607 14.706956 5 (A1)--O -4.733178 14.709330 6 (A1)--O -0.716645 1.637483 7 (E)--O -0.445352 1.190612 8 (E)--O -0.445352 1.190612 9 (A1)--O -0.435540 1.189005 10 (A1)--O -0.207784 0.839168 11 (E)--V 0.062516 0.726361 12 (E)--V 0.062516 0.726361 13 (A1)--V 0.129930 1.738227 14 (A1)--V 0.242391 0.952450 15 (E)--V 0.260043 1.783053 16 (E)--V 0.260043 1.783053 17 (A1)--V 0.305600 1.606431 18 (A1)--V 0.380398 0.800609 19 (A1)--V 0.555362 1.361999 20 (E)--V 0.585933 1.813729 21 (E)--V 0.585933 1.813729 22 (E)--V 0.681543 1.742112 23 (E)--V 0.681543 1.742112 24 (A1)--V 0.993249 2.752345 25 (A1)--V 1.126312 2.640350 26 (E)--V 1.203149 2.800887 27 (E)--V 1.203149 2.800887 28 (A1)--V 1.443205 2.929993 29 (A2)--V 1.910413 2.755168 30 (E)--V 2.020117 2.839432 31 (E)--V 2.020117 2.839432 32 (E)--V 2.068274 2.903391 33 (E)--V 2.068274 2.903391 34 (A1)--V 2.123212 2.987171 35 (E)--V 2.322969 3.226488 36 (E)--V 2.322969 3.226488 37 (E)--V 2.414971 3.338695 38 (E)--V 2.414971 3.338695 39 (A1)--V 2.678473 4.069129 40 (A1)--V 2.860932 4.259003 41 (E)--V 3.107050 4.723093 42 (E)--V 3.107050 4.723093 43 (A1)--V 3.132221 6.025902 44 (A1)--V 3.695189 9.177084 Total kinetic energy from orbitals= 3.437870960833D+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: PH5_opt Storage needed: 6104 in NPA, 7931 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.37982 2 P 1 S Cor( 2S) 1.99916 -7.08310 3 P 1 S Val( 3S) 1.14839 -0.38007 4 P 1 S Ryd( 4S) 0.00074 0.39844 5 P 1 S Ryd( 5S) 0.00000 3.48168 6 P 1 px Cor( 2p) 1.99991 -4.72544 7 P 1 px Val( 3p) 1.01746 -0.08084 8 P 1 px Ryd( 4p) 0.00018 0.22330 9 P 1 py Cor( 2p) 1.99991 -4.72544 10 P 1 py Val( 3p) 1.01746 -0.08084 11 P 1 py Ryd( 4p) 0.00018 0.22330 12 P 1 pz Cor( 2p) 1.99986 -4.72034 13 P 1 pz Val( 3p) 1.13544 -0.00151 14 P 1 pz Ryd( 4p) 0.00067 0.24819 15 P 1 dxy Ryd( 3d) 0.01071 0.92055 16 P 1 dxz Ryd( 3d) 0.00000 0.63317 17 P 1 dyz Ryd( 3d) 0.00000 0.63317 18 P 1 dx2y2 Ryd( 3d) 0.01071 0.92055 19 P 1 dz2 Ryd( 3d) 0.05817 1.10211 20 H 2 S Val( 1S) 1.05112 -0.09186 21 H 2 S Ryd( 2S) 0.00428 0.80869 22 H 2 px Ryd( 2p) 0.00004 2.15086 23 H 2 py Ryd( 2p) 0.00033 2.90253 24 H 2 pz Ryd( 2p) 0.00005 2.17448 25 H 3 S Val( 1S) 1.20265 -0.04175 26 H 3 S Ryd( 2S) 0.00839 0.88994 27 H 3 px Ryd( 2p) 0.00003 2.20787 28 H 3 py Ryd( 2p) 0.00003 2.20787 29 H 3 pz Ryd( 2p) 0.00030 3.01465 30 H 4 S Val( 1S) 1.21446 -0.05245 31 H 4 S Ryd( 2S) 0.00739 0.89587 32 H 4 px Ryd( 2p) 0.00002 2.18833 33 H 4 py Ryd( 2p) 0.00002 2.18833 34 H 4 pz Ryd( 2p) 0.00028 2.95648 35 H 5 S Val( 1S) 1.05112 -0.09186 36 H 5 S Ryd( 2S) 0.00428 0.80869 37 H 5 px Ryd( 2p) 0.00026 2.71461 38 H 5 py Ryd( 2p) 0.00011 2.33878 39 H 5 pz Ryd( 2p) 0.00005 2.17448 40 H 6 S Val( 1S) 1.05112 -0.09186 41 H 6 S Ryd( 2S) 0.00428 0.80869 42 H 6 px Ryd( 2p) 0.00026 2.71461 43 H 6 py Ryd( 2p) 0.00011 2.33878 44 H 6 pz Ryd( 2p) 0.00005 2.17448 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.60104 9.99884 4.31876 0.08136 14.39896 H 2 -0.05582 0.00000 1.05112 0.00470 1.05582 H 3 -0.21139 0.00000 1.20265 0.00874 1.21139 H 4 -0.22217 0.00000 1.21446 0.00772 1.22217 H 5 -0.05582 0.00000 1.05112 0.00470 1.05582 H 6 -0.05582 0.00000 1.05112 0.00470 1.05582 ======================================================================= * Total * 0.00000 9.99884 9.88923 0.11192 20.00000 Natural Population -------------------------------------------------------- Core 9.99884 ( 99.9884% of 10) Valence 9.88923 ( 98.8923% of 10) Natural Minimal Basis 19.88808 ( 99.4404% of 20) Natural Rydberg Basis 0.11192 ( 0.5596% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.15)3p( 3.17)3d( 0.08) H 2 1S( 1.05) H 3 1S( 1.20)2S( 0.01) H 4 1S( 1.21)2S( 0.01) H 5 1S( 1.05) H 6 1S( 1.05) 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 19.35408 0.64592 5 5 0 0 2 2 0.13 2(2) 1.90 19.35408 0.64592 5 5 0 0 2 2 0.13 3(1) 1.80 19.35408 0.64592 5 5 0 0 0 2 0.13 4(2) 1.80 19.35408 0.64592 5 5 0 0 0 2 0.13 5(1) 1.70 19.35408 0.64592 5 5 0 0 0 2 0.13 6(2) 1.70 19.35408 0.64592 5 5 0 0 0 2 0.13 7(1) 1.60 19.35408 0.64592 5 5 0 0 0 2 0.13 8(2) 1.60 19.35408 0.64592 5 5 0 0 0 2 0.13 9(1) 1.50 19.35408 0.64592 5 5 0 0 0 2 0.13 10(2) 1.50 19.35408 0.64592 5 5 0 0 0 2 0.13 11(1) 1.90 19.35408 0.64592 5 5 0 0 2 2 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99885 ( 99.988% of 10) Valence Lewis 9.35524 ( 93.552% of 10) ================== ============================ Total Lewis 19.35408 ( 96.770% of 20) ----------------------------------------------------- Valence non-Lewis 0.61321 ( 3.066% of 20) Rydberg non-Lewis 0.03271 ( 0.164% of 20) ================== ============================ Total non-Lewis 0.64592 ( 3.230% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91554) BD ( 1) P 1 - H 2 ( 46.92%) 0.6850* P 1 s( 21.51%)p 3.07( 65.98%)d 0.58( 12.51%) 0.0000 0.0001 0.4622 0.0386 0.0001 0.0000 0.0000 0.0000 0.0000 0.8122 -0.0109 0.0000 -0.0055 0.0018 0.0000 0.0000 0.0011 -0.0833 -0.3438 ( 53.08%) 0.7286* H 2 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0149 0.0000 -0.0176 0.0000 2. (1.80828) BD ( 1) P 1 - H 3 ( 37.54%) 0.6127* P 1 s( 18.79%)p 2.66( 50.07%)d 1.66( 31.14%) 0.0000 0.0004 0.4288 -0.0639 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7075 0.0106 0.0000 0.0000 0.0000 0.0000 0.5580 ( 62.46%) 0.7903* H 3 s( 99.98%)p 0.00( 0.02%) 0.9994 0.0324 0.0000 0.0000 -0.0150 3. (1.80034) BD ( 1) P 1 - H 4 ( 36.71%) 0.6059* P 1 s( 17.92%)p 2.79( 49.93%)d 1.79( 32.15%) 0.0000 0.0004 0.4188 -0.0622 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7062 -0.0234 0.0000 0.0000 0.0000 0.0000 0.5670 ( 63.29%) 0.7956* H 4 s( 99.98%)p 0.00( 0.02%) 0.9994 0.0311 0.0000 0.0000 0.0151 4. (1.91554) BD ( 1) P 1 - H 5 ( 46.92%) 0.6850* P 1 s( 21.51%)p 3.07( 65.98%)d 0.58( 12.51%) 0.0000 0.0001 0.4622 0.0386 0.0001 0.0000 0.7034 -0.0094 0.0000 -0.4061 0.0054 0.0000 -0.0055 0.0018 -0.0721 0.0010 -0.0006 0.0416 -0.3438 ( 53.08%) 0.7286* H 5 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0149 -0.0153 0.0088 0.0000 5. (1.91554) BD ( 1) P 1 - H 6 ( 46.92%) 0.6850* P 1 s( 21.51%)p 3.07( 65.98%)d 0.58( 12.51%) 0.0000 0.0001 0.4622 0.0386 0.0001 0.0000 -0.7034 0.0094 0.0000 -0.4061 0.0054 0.0000 -0.0055 0.0018 0.0721 -0.0010 -0.0006 0.0416 -0.3438 ( 53.08%) 0.7286* H 6 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0149 0.0153 0.0088 0.0000 6. (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 7. (1.99916) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 8. (1.99991) 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 9. (1.99991) 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 10. (1.99986) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.00002) RY*( 1) P 1 s( 0.00%)p 1.00( 3.50%)d27.55( 96.50%) 12. (0.00002) RY*( 2) P 1 s( 0.00%)p 1.00( 3.50%)d27.55( 96.50%) 13. (0.00000) RY*( 3) P 1 s( 0.00%)p 1.00( 97.54%)d 0.03( 2.46%) 14. (0.00000) RY*( 4) P 1 s( 0.00%)p 1.00( 97.54%)d 0.03( 2.46%) 15. (0.00000) RY*( 5) P 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 16. (0.00000) RY*( 6) P 1 s( 98.76%)p 0.00( 0.00%)d 0.01( 1.24%) 17. (0.00000) RY*( 7) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 8) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*( 9) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 20. (0.00457) RY*( 1) H 2 s( 98.77%)p 0.01( 1.23%) -0.0168 0.9937 0.0000 -0.1108 0.0004 21. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00004) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00001) RY*( 4) H 2 s( 1.26%)p78.53( 98.74%) 24. (0.00984) RY*( 1) H 3 s( 97.98%)p 0.02( 2.02%) -0.0342 0.9892 0.0000 0.0000 -0.1422 25. (0.00003) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00003) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 3 s( 2.05%)p47.88( 97.95%) 28. (0.00871) RY*( 1) H 4 s( 98.21%)p 0.02( 1.79%) -0.0328 0.9905 0.0000 0.0000 0.1338 29. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00002) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 4 s( 1.81%)p54.13( 98.19%) 32. (0.00457) RY*( 1) H 5 s( 98.77%)p 0.01( 1.23%) -0.0168 0.9937 -0.0959 0.0554 0.0004 33. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 34. (0.00004) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 35. (0.00001) RY*( 4) H 5 s( 1.26%)p78.53( 98.74%) 36. (0.00457) RY*( 1) H 6 s( 98.77%)p 0.01( 1.23%) -0.0168 0.9937 0.0959 0.0554 0.0004 37. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 38. (0.00004) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*( 4) H 6 s( 1.26%)p78.53( 98.74%) 40. (0.07328) BD*( 1) P 1 - H 2 ( 53.08%) 0.7286* P 1 s( 21.51%)p 3.07( 65.98%)d 0.58( 12.51%) 0.0000 0.0001 0.4622 0.0386 0.0001 0.0000 0.0000 0.0000 0.0000 0.8122 -0.0109 0.0000 -0.0055 0.0018 0.0000 0.0000 0.0011 -0.0833 -0.3438 ( 46.92%) -0.6850* H 2 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0149 0.0000 -0.0176 0.0000 41. (0.19197) BD*( 1) P 1 - H 3 ( 62.46%) 0.7903* P 1 s( 18.79%)p 2.66( 50.07%)d 1.66( 31.14%) 0.0000 0.0004 0.4288 -0.0639 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7075 0.0106 0.0000 0.0000 0.0000 0.0000 0.5580 ( 37.54%) -0.6127* H 3 s( 99.98%)p 0.00( 0.02%) 0.9994 0.0324 0.0000 0.0000 -0.0150 42. (0.20141) BD*( 1) P 1 - H 4 ( 63.29%) 0.7956* P 1 s( 17.92%)p 2.79( 49.93%)d 1.79( 32.15%) 0.0000 0.0004 0.4188 -0.0622 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7062 -0.0234 0.0000 0.0000 0.0000 0.0000 0.5670 ( 36.71%) -0.6059* H 4 s( 99.98%)p 0.00( 0.02%) 0.9994 0.0311 0.0000 0.0000 0.0151 43. (0.07328) BD*( 1) P 1 - H 5 ( 53.08%) 0.7286* P 1 s( 21.51%)p 3.07( 65.98%)d 0.58( 12.51%) 0.0000 0.0001 0.4622 0.0386 0.0001 0.0000 0.7034 -0.0094 0.0000 -0.4061 0.0054 0.0000 -0.0055 0.0018 -0.0721 0.0010 -0.0006 0.0416 -0.3438 ( 46.92%) -0.6850* H 5 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0149 -0.0153 0.0088 0.0000 44. (0.07328) BD*( 1) P 1 - H 6 ( 53.08%) 0.7286* P 1 s( 21.51%)p 3.07( 65.98%)d 0.58( 12.51%) 0.0000 0.0001 0.4622 0.0386 0.0001 0.0000 -0.7034 0.0094 0.0000 -0.4061 0.0054 0.0000 -0.0055 0.0018 0.0721 -0.0010 -0.0006 0.0416 -0.3438 ( 46.92%) -0.6850* H 6 s( 99.97%)p 0.00( 0.03%) 0.9997 0.0149 0.0153 0.0088 0.0000 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 ======================================================================================== None exceeding thresholds 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 / 16. RY*( 6) P 1 1.20 0.91 0.030 1. BD ( 1) P 1 - H 2 / 24. RY*( 1) H 3 0.63 1.42 0.027 1. BD ( 1) P 1 - H 2 / 28. RY*( 1) H 4 0.59 1.41 0.026 1. BD ( 1) P 1 - H 2 / 41. BD*( 1) P 1 - H 3 28.08 1.11 0.162 1. BD ( 1) P 1 - H 2 / 42. BD*( 1) P 1 - H 4 30.02 1.05 0.163 1. BD ( 1) P 1 - H 2 / 43. BD*( 1) P 1 - H 5 4.09 0.88 0.054 1. BD ( 1) P 1 - H 2 / 44. BD*( 1) P 1 - H 6 4.09 0.88 0.054 2. BD ( 1) P 1 - H 3 / 16. RY*( 6) P 1 1.79 0.79 0.035 2. BD ( 1) P 1 - H 3 / 28. RY*( 1) H 4 1.45 1.30 0.041 2. BD ( 1) P 1 - H 3 / 40. BD*( 1) P 1 - H 2 23.05 0.77 0.122 2. BD ( 1) P 1 - H 3 / 41. BD*( 1) P 1 - H 3 1.61 0.99 0.036 2. BD ( 1) P 1 - H 3 / 42. BD*( 1) P 1 - H 4 59.07 0.93 0.210 2. BD ( 1) P 1 - H 3 / 43. BD*( 1) P 1 - H 5 23.05 0.77 0.122 2. BD ( 1) P 1 - H 3 / 44. BD*( 1) P 1 - H 6 23.05 0.77 0.122 3. BD ( 1) P 1 - H 4 / 16. RY*( 6) P 1 2.04 0.76 0.037 3. BD ( 1) P 1 - H 4 / 24. RY*( 1) H 3 1.77 1.28 0.045 3. BD ( 1) P 1 - H 4 / 40. BD*( 1) P 1 - H 2 24.30 0.74 0.124 3. BD ( 1) P 1 - H 4 / 41. BD*( 1) P 1 - H 3 62.51 0.96 0.220 3. BD ( 1) P 1 - H 4 / 42. BD*( 1) P 1 - H 4 1.76 0.91 0.036 3. BD ( 1) P 1 - H 4 / 43. BD*( 1) P 1 - H 5 24.30 0.74 0.124 3. BD ( 1) P 1 - H 4 / 44. BD*( 1) P 1 - H 6 24.30 0.74 0.124 4. BD ( 1) P 1 - H 5 / 16. RY*( 6) P 1 1.20 0.91 0.030 4. BD ( 1) P 1 - H 5 / 24. RY*( 1) H 3 0.63 1.42 0.027 4. BD ( 1) P 1 - H 5 / 28. RY*( 1) H 4 0.59 1.41 0.026 4. BD ( 1) P 1 - H 5 / 40. BD*( 1) P 1 - H 2 4.09 0.88 0.054 4. BD ( 1) P 1 - H 5 / 41. BD*( 1) P 1 - H 3 28.08 1.11 0.162 4. BD ( 1) P 1 - H 5 / 42. BD*( 1) P 1 - H 4 30.02 1.05 0.163 4. BD ( 1) P 1 - H 5 / 44. BD*( 1) P 1 - H 6 4.09 0.88 0.054 5. BD ( 1) P 1 - H 6 / 16. RY*( 6) P 1 1.20 0.91 0.030 5. BD ( 1) P 1 - H 6 / 24. RY*( 1) H 3 0.63 1.42 0.027 5. BD ( 1) P 1 - H 6 / 28. RY*( 1) H 4 0.59 1.41 0.026 5. BD ( 1) P 1 - H 6 / 40. BD*( 1) P 1 - H 2 4.09 0.88 0.054 5. BD ( 1) P 1 - H 6 / 41. BD*( 1) P 1 - H 3 28.08 1.11 0.162 5. BD ( 1) P 1 - H 6 / 42. BD*( 1) P 1 - H 4 30.02 1.05 0.163 5. BD ( 1) P 1 - H 6 / 43. BD*( 1) P 1 - H 5 4.09 0.88 0.054 7. CR ( 2) P 1 / 20. RY*( 1) H 2 0.64 7.93 0.063 7. CR ( 2) P 1 / 32. RY*( 1) H 5 0.64 7.93 0.063 7. CR ( 2) P 1 / 36. RY*( 1) H 6 0.64 7.93 0.063 7. CR ( 2) P 1 / 40. BD*( 1) P 1 - H 2 0.58 7.49 0.060 7. CR ( 2) P 1 / 41. BD*( 1) P 1 - H 3 1.15 7.71 0.088 7. CR ( 2) P 1 / 42. BD*( 1) P 1 - H 4 1.80 7.65 0.110 7. CR ( 2) P 1 / 43. BD*( 1) P 1 - H 5 0.58 7.49 0.060 7. CR ( 2) P 1 / 44. BD*( 1) P 1 - H 6 0.58 7.49 0.060 41. BD*( 1) P 1 - H 3 / 24. RY*( 1) H 3 71.68 0.32 0.422 42. BD*( 1) P 1 - H 4 / 28. RY*( 1) H 4 55.36 0.37 0.392 42. BD*( 1) P 1 - H 4 / 41. BD*( 1) P 1 - H 3 29.57 0.06 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H5P) 1. BD ( 1) P 1 - H 2 1.91554 -0.47898 42(g),41(g),43(g),44(g) 16(g),24(v),28(v) 2. BD ( 1) P 1 - H 3 1.80828 -0.36291 42(g),40(g),43(g),44(g) 16(g),41(g),28(v) 3. BD ( 1) P 1 - H 4 1.80034 -0.33672 41(g),40(g),43(g),44(g) 16(g),24(v),42(g) 4. BD ( 1) P 1 - H 5 1.91554 -0.47898 42(g),41(g),40(g),44(g) 16(g),24(v),28(v) 5. BD ( 1) P 1 - H 6 1.91554 -0.47898 42(g),41(g),40(g),43(g) 16(g),24(v),28(v) 6. CR ( 1) P 1 2.00000 -76.37982 7. CR ( 2) P 1 1.99916 -7.08230 42(g),41(g),20(v),32(v) 36(v),40(g),43(g),44(g) 8. CR ( 3) P 1 1.99991 -4.72543 9. CR ( 4) P 1 1.99991 -4.72543 10. CR ( 5) P 1 1.99986 -4.72030 11. RY*( 1) P 1 0.00002 0.84923 12. RY*( 2) P 1 0.00002 0.84923 13. RY*( 3) P 1 0.00000 0.26393 14. RY*( 4) P 1 0.00000 0.26393 15. RY*( 5) P 1 0.00000 0.24904 16. RY*( 6) P 1 0.00000 0.42771 17. RY*( 7) P 1 0.00000 0.63322 18. RY*( 8) P 1 0.00000 0.63322 19. RY*( 9) P 1 0.00000 3.48166 20. RY*( 1) H 2 0.00457 0.84407 21. RY*( 2) H 2 0.00005 2.17456 22. RY*( 3) H 2 0.00004 2.15086 23. RY*( 4) H 2 0.00001 2.85790 24. RY*( 1) H 3 0.00984 0.94241 25. RY*( 2) H 3 0.00003 2.20787 26. RY*( 3) H 3 0.00003 2.20787 27. RY*( 4) H 3 0.00000 2.94612 28. RY*( 1) H 4 0.00871 0.93541 29. RY*( 2) H 4 0.00002 2.18833 30. RY*( 3) H 4 0.00002 2.18833 31. RY*( 4) H 4 0.00000 2.90276 32. RY*( 1) H 5 0.00457 0.84407 33. RY*( 2) H 5 0.00005 2.17456 34. RY*( 3) H 5 0.00004 2.15086 35. RY*( 4) H 5 0.00001 2.85790 36. RY*( 1) H 6 0.00457 0.84407 37. RY*( 2) H 6 0.00005 2.17456 38. RY*( 3) H 6 0.00004 2.15086 39. RY*( 4) H 6 0.00001 2.85790 40. BD*( 1) P 1 - H 2 0.07328 0.40548 41. BD*( 1) P 1 - H 3 0.19197 0.62732 24(g),42(g),16(g),40(g) 43(g),44(g) 42. BD*( 1) P 1 - H 4 0.20141 0.56998 28(g),41(g),40(g),43(g) 44(g),16(g) 43. BD*( 1) P 1 - H 5 0.07328 0.40548 44. BD*( 1) P 1 - H 6 0.07328 0.40548 ------------------------------- Total Lewis 19.35408 ( 96.7704%) Valence non-Lewis 0.61321 ( 3.0661%) Rydberg non-Lewis 0.03271 ( 0.1635%) ------------------------------- Total unit 1 20.00000 (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 0.000000000 0.000000000 0.027934348 2 1 0.000000000 0.075711716 0.000733207 3 1 0.000000000 0.000000000 -0.093400517 4 1 0.000000000 0.000000000 0.063266548 5 1 -0.065568269 -0.037855858 0.000733207 6 1 0.065568269 -0.037855858 0.000733207 ------------------------------------------------------------------- Cartesian Forces: Max 0.093400517 RMS 0.041301765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093400517 RMS 0.036069961 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04124 0.05223 0.06648 0.07517 0.12351 Eigenvalues --- 0.16000 0.16000 0.25638 0.29899 0.29899 Eigenvalues --- 0.29899 0.29899 RFO step: Lambda=-8.02457263D-02 EMin= 4.12379467D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.06249896 RMS(Int)= 0.00004969 Iteration 2 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 ClnCor: largest displacement from symmetrization is 7.34D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 0.07571 0.00000 0.12900 0.12900 2.58564 R2 2.45664 0.09340 0.00000 0.15914 0.15914 2.61578 R3 2.55113 0.06327 0.00000 0.12144 0.12144 2.67257 R4 2.45664 0.07571 0.00000 0.12900 0.12900 2.58564 R5 2.45664 0.07571 0.00000 0.12900 0.12900 2.58564 A1 1.57080 0.00009 0.00000 0.00060 0.00069 1.57148 A2 1.57080 -0.00009 0.00000 -0.00060 -0.00069 1.57011 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A5 1.57080 0.00013 0.00000 0.00077 0.00069 1.57148 A6 1.57080 0.00026 0.00000 0.00108 0.00069 1.57148 A7 1.57080 -0.00013 0.00000 -0.00077 -0.00069 1.57011 A8 1.57080 -0.00026 0.00000 -0.00108 -0.00069 1.57011 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00018 0.00000 0.00113 0.00119 1.57199 D2 -1.57080 -0.00025 0.00000 -0.00131 -0.00119 -1.57199 D3 -1.57080 0.00018 0.00000 0.00113 0.00119 -1.56960 D4 1.57080 -0.00025 0.00000 -0.00131 -0.00119 1.56960 D5 3.14159 -0.00055 0.00000 -0.00283 -0.00238 3.13921 D6 -1.57080 -0.00030 0.00000 -0.00151 -0.00119 -1.57199 D7 1.57080 -0.00030 0.00000 -0.00151 -0.00119 1.56960 Item Value Threshold Converged? Maximum Force 0.093401 0.000450 NO RMS Force 0.036070 0.000300 NO Maximum Displacement 0.153910 0.001800 NO RMS Displacement 0.062495 0.001200 NO Predicted change in Energy=-3.871068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.022234 2 1 0 0.000000 1.368264 -0.021292 3 1 0 0.000000 0.000000 -1.406446 4 1 0 0.000000 0.000000 1.392030 5 1 0 -1.184951 -0.684132 -0.021292 6 1 0 1.184951 -0.684132 -0.021292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.368264 0.000000 3 H 1.384212 1.946997 0.000000 4 H 1.414264 1.967137 2.798476 0.000000 5 H 1.368264 2.369902 1.946997 1.967137 0.000000 6 H 1.368264 2.369902 1.946997 1.967137 2.369902 6 6 H 0.000000 Stoichiometry H5P Framework group C3V[C3(HPH),3SGV(H)] Deg. of freedom 4 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 0.001644 2 1 0 0.000000 1.368264 0.000703 3 1 0 0.000000 0.000000 1.385856 4 1 0 0.000000 0.000000 -1.412620 5 1 0 1.184951 -0.684132 0.000703 6 1 0 -1.184951 -0.684132 0.000703 --------------------------------------------------------------------- Rotational constants (GHZ): 89.2834968 74.5727261 74.5727261 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 13 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. 44 basis functions, 87 primitive gaussians, 44 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.2321491352 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 44 RedAO= T EigKep= 1.20D-02 NBF= 31 13 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 31 13 Initial guess from the checkpoint file: "H:\Chemistry Year 1\Introduction to Modelling 2\1styearlab\Anisha_Sri_PH5_opt.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) (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) (?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=1385521. 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) = -344.243943488 A.U. after 9 cycles NFock= 9 Conv=0.12D-08 -V/T= 2.0027 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 0.000000000 0.000000000 0.011376774 2 1 0.000000000 0.031476202 0.000292509 3 1 0.000000000 0.000000000 -0.040664637 4 1 0.000000000 0.000000000 0.028410334 5 1 -0.027259191 -0.015738101 0.000292509 6 1 0.027259191 -0.015738101 0.000292509 ------------------------------------------------------------------- Cartesian Forces: Max 0.040664637 RMS 0.017579504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040664637 RMS 0.015369621 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.62D-02 DEPred=-3.87D-02 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0007D-01 Trust test= 9.34D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04124 0.05223 0.06648 0.07517 0.12351 Eigenvalues --- 0.16000 0.16000 0.25846 0.29845 0.29899 Eigenvalues --- 0.29899 0.33628 RFO step: Lambda=-1.17933730D-04 EMin= 4.12414296D-02 Quartic linear search produced a step of 1.08297. Iteration 1 RMS(Cart)= 0.06812680 RMS(Int)= 0.00010081 Iteration 2 RMS(Cart)= 0.00005540 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 ClnCor: largest displacement from symmetrization is 1.10D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58564 0.03148 0.13970 -0.00639 0.13331 2.71896 R2 2.61578 0.04066 0.17234 0.00489 0.17723 2.79301 R3 2.67257 0.02841 0.13152 0.01686 0.14838 2.82095 R4 2.58564 0.03148 0.13970 -0.00639 0.13331 2.71896 R5 2.58564 0.03148 0.13970 -0.00639 0.13331 2.71896 A1 1.57148 0.00003 0.00074 0.00118 0.00179 1.57327 A2 1.57011 -0.00003 -0.00074 -0.00118 -0.00179 1.56832 A3 2.09439 0.00000 0.00000 0.00000 -0.00001 2.09438 A4 2.09439 0.00000 0.00000 0.00000 -0.00001 2.09438 A5 1.57148 0.00005 0.00074 0.00087 0.00179 1.57327 A6 1.57148 0.00010 0.00074 0.00049 0.00179 1.57327 A7 1.57011 -0.00005 -0.00074 -0.00087 -0.00179 1.56832 A8 1.57011 -0.00010 -0.00074 -0.00049 -0.00179 1.56832 A9 2.09439 0.00000 0.00000 0.00000 -0.00001 2.09438 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57199 0.00007 0.00129 0.00187 0.00310 1.57509 D2 -1.57199 -0.00010 -0.00129 -0.00165 -0.00310 -1.57509 D3 -1.56960 0.00007 0.00129 0.00187 0.00310 -1.56651 D4 1.56960 -0.00010 -0.00129 -0.00165 -0.00310 1.56651 D5 3.13921 -0.00022 -0.00258 -0.00294 -0.00620 3.13301 D6 -1.57199 -0.00012 -0.00129 -0.00129 -0.00310 -1.57509 D7 1.56960 -0.00012 -0.00129 -0.00129 -0.00310 1.56651 Item Value Threshold Converged? Maximum Force 0.040665 0.000450 NO RMS Force 0.015370 0.000300 NO Maximum Displacement 0.174631 0.001800 NO RMS Displacement 0.068136 0.001200 NO Predicted change in Energy=-6.511066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.020859 2 1 0 0.000000 1.438805 -0.017296 3 1 0 0.000000 0.000000 -1.498857 4 1 0 0.000000 0.000000 1.471923 5 1 0 -1.246042 -0.719402 -0.017296 6 1 0 1.246042 -0.719402 -0.017296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.438809 0.000000 3 H 1.477998 2.065232 0.000000 4 H 1.492782 2.070732 2.970780 0.000000 5 H 1.438809 2.492083 2.065232 2.070732 0.000000 6 H 1.438809 2.492083 2.065232 2.070732 2.492083 6 6 H 0.000000 Stoichiometry H5P Framework group C3V[C3(HPH),3SGV(H)] Deg. of freedom 4 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 0.001274 2 1 0 0.000000 1.438805 -0.002290 3 1 0 0.000000 0.000000 1.479271 4 1 0 0.000000 0.000000 -1.491508 5 1 0 1.246042 -0.719402 -0.002290 6 1 0 -1.246042 -0.719402 -0.002290 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7433856 66.6994079 66.6994079 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 13 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. 44 basis functions, 87 primitive gaussians, 44 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.5888842988 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 44 RedAO= T EigKep= 1.36D-02 NBF= 31 13 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 31 13 Initial guess from the checkpoint file: "H:\Chemistry Year 1\Introduction to Modelling 2\1styearlab\Anisha_Sri_PH5_opt.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) (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) (?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=1385521. 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) = -344.254852679 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0040 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 0.000000000 0.000000000 0.004187174 2 1 0.000000000 -0.001910130 -0.000199635 3 1 0.000000000 0.000000000 -0.001886044 4 1 0.000000000 0.000000000 -0.001702224 5 1 0.001654221 0.000955065 -0.000199635 6 1 -0.001654221 0.000955065 -0.000199635 ------------------------------------------------------------------- Cartesian Forces: Max 0.004187174 RMS 0.001395479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001910619 RMS 0.000871801 Search for a local minimum. Step number 3 out of a maximum of 33 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= -1.09D-02 DEPred=-6.51D-03 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 8.4853D-01 9.8067D-01 Trust test= 1.68D+00 RLast= 3.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04124 0.05223 0.06647 0.07517 0.12351 Eigenvalues --- 0.16000 0.16000 0.22396 0.26959 0.29899 Eigenvalues --- 0.29899 0.30315 RFO step: Lambda=-4.32038936D-05 EMin= 4.12411234D-02 Quartic linear search produced a step of -0.03352. Iteration 1 RMS(Cart)= 0.00295356 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 ClnCor: largest displacement from symmetrization is 2.95D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71896 -0.00191 -0.00447 -0.00296 -0.00743 2.71152 R2 2.79301 0.00189 -0.00594 0.01022 0.00428 2.79729 R3 2.82095 -0.00170 -0.00497 -0.00318 -0.00815 2.81279 R4 2.71896 -0.00191 -0.00447 -0.00296 -0.00743 2.71152 R5 2.71896 -0.00191 -0.00447 -0.00296 -0.00743 2.71152 A1 1.57327 -0.00003 -0.00006 -0.00094 -0.00104 1.57224 A2 1.56832 0.00003 0.00006 0.00094 0.00104 1.56936 A3 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A4 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A5 1.57327 -0.00004 -0.00006 -0.00102 -0.00104 1.57224 A6 1.57327 -0.00008 -0.00006 -0.00113 -0.00104 1.57224 A7 1.56832 0.00004 0.00006 0.00102 0.00104 1.56936 A8 1.56832 0.00008 0.00006 0.00113 0.00104 1.56936 A9 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57509 -0.00005 -0.00010 -0.00168 -0.00180 1.57329 D2 -1.57509 0.00007 0.00010 0.00174 0.00180 -1.57329 D3 -1.56651 -0.00005 -0.00010 -0.00168 -0.00180 -1.56830 D4 1.56651 0.00007 0.00010 0.00174 0.00180 1.56830 D5 3.13301 0.00016 0.00021 0.00357 0.00359 3.13661 D6 -1.57509 0.00009 0.00010 0.00183 0.00180 -1.57329 D7 1.56651 0.00009 0.00010 0.00183 0.00180 1.56830 Item Value Threshold Converged? Maximum Force 0.001911 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.007427 0.001800 NO RMS Displacement 0.002959 0.001200 NO Predicted change in Energy=-3.081349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.018976 2 1 0 0.000000 1.434875 -0.016910 3 1 0 0.000000 0.000000 -1.499239 4 1 0 0.000000 0.000000 1.469491 5 1 0 -1.242638 -0.717437 -0.016910 6 1 0 1.242638 -0.717437 -0.016910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.434876 0.000000 3 H 1.480263 2.063048 0.000000 4 H 1.488467 2.065975 2.968730 0.000000 5 H 1.434876 2.485276 2.063048 2.065975 0.000000 6 H 1.434876 2.485276 2.063048 2.065975 2.485276 6 6 H 0.000000 Stoichiometry H5P Framework group C3V[C3(HPH),3SGV(H)] Deg. of freedom 4 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 0.000720 2 1 0 0.000000 1.434875 -0.001346 3 1 0 0.000000 0.000000 1.480983 4 1 0 0.000000 0.000000 -1.487747 5 1 0 1.242638 -0.717437 -0.001346 6 1 0 -1.242638 -0.717437 -0.001346 --------------------------------------------------------------------- Rotational constants (GHZ): 81.1862866 66.9051158 66.9051158 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 13 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. 44 basis functions, 87 primitive gaussians, 44 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6458902209 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 44 RedAO= T EigKep= 1.36D-02 NBF= 31 13 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 31 13 Initial guess from the checkpoint file: "H:\Chemistry Year 1\Introduction to Modelling 2\1styearlab\Anisha_Sri_PH5_opt.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) (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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1385521. 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) = -344.254896907 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0039 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 0.000000000 0.000000000 0.002349055 2 1 0.000000000 -0.000494204 -0.000117412 3 1 0.000000000 0.000000000 -0.001592712 4 1 0.000000000 0.000000000 -0.000404109 5 1 0.000427993 0.000247102 -0.000117412 6 1 -0.000427993 0.000247102 -0.000117412 ------------------------------------------------------------------- Cartesian Forces: Max 0.002349055 RMS 0.000706799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592712 RMS 0.000387853 Search for a local minimum. Step number 4 out of a maximum of 33 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= -4.42D-05 DEPred=-3.08D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 1.4270D+00 5.1020D-02 Trust test= 1.44D+00 RLast= 1.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.03974 0.05223 0.06648 0.07513 0.12346 Eigenvalues --- 0.16000 0.16000 0.16719 0.24850 0.27958 Eigenvalues --- 0.29899 0.29899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.35773235D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50181 -0.50181 Iteration 1 RMS(Cart)= 0.00177083 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 ClnCor: largest displacement from symmetrization is 1.47D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71152 -0.00049 -0.00373 0.00032 -0.00341 2.70812 R2 2.79729 0.00159 0.00215 0.00626 0.00841 2.80570 R3 2.81279 -0.00040 -0.00409 0.00063 -0.00346 2.80934 R4 2.71152 -0.00049 -0.00373 0.00032 -0.00341 2.70812 R5 2.71152 -0.00049 -0.00373 0.00032 -0.00341 2.70812 A1 1.57224 -0.00002 -0.00052 -0.00051 -0.00105 1.57119 A2 1.56936 0.00002 0.00052 0.00051 0.00105 1.57040 A3 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A4 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A5 1.57224 -0.00002 -0.00052 -0.00055 -0.00105 1.57119 A6 1.57224 -0.00005 -0.00052 -0.00060 -0.00105 1.57119 A7 1.56936 0.00002 0.00052 0.00055 0.00105 1.57040 A8 1.56936 0.00005 0.00052 0.00060 0.00105 1.57040 A9 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57329 -0.00003 -0.00090 -0.00090 -0.00181 1.57148 D2 -1.57329 0.00004 0.00090 0.00093 0.00181 -1.57148 D3 -1.56830 -0.00003 -0.00090 -0.00090 -0.00181 -1.57011 D4 1.56830 0.00004 0.00090 0.00093 0.00181 1.57011 D5 3.13661 0.00010 0.00180 0.00191 0.00362 3.14023 D6 -1.57329 0.00005 0.00090 0.00098 0.00181 -1.57148 D7 1.56830 0.00005 0.00090 0.00098 0.00181 1.57011 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.004980 0.001800 NO RMS Displacement 0.001774 0.001200 NO Predicted change in Energy=-1.043291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.017159 2 1 0 0.000000 1.433074 -0.016595 3 1 0 0.000000 0.000000 -1.501874 4 1 0 0.000000 0.000000 1.469477 5 1 0 -1.241078 -0.716537 -0.016595 6 1 0 1.241078 -0.716537 -0.016595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.433074 0.000000 3 H 1.484715 2.063918 0.000000 4 H 1.486636 2.064487 2.971351 0.000000 5 H 1.433074 2.482156 2.063918 2.064487 0.000000 6 H 1.433074 2.482156 2.063918 2.064487 2.482156 6 6 H 0.000000 Stoichiometry H5P Framework group C3V[C3(HPH),3SGV(H)] Deg. of freedom 4 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 0.000181 2 1 0 0.000000 1.433074 -0.000384 3 1 0 0.000000 0.000000 1.484896 4 1 0 0.000000 0.000000 -1.486455 5 1 0 1.241078 -0.716537 -0.000384 6 1 0 -1.241078 -0.716537 -0.000384 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3905272 66.9051406 66.9051406 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 13 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. 44 basis functions, 87 primitive gaussians, 44 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6581313308 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 44 RedAO= T EigKep= 1.36D-02 NBF= 31 13 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 31 13 Initial guess from the checkpoint file: "H:\Chemistry Year 1\Introduction to Modelling 2\1styearlab\Anisha_Sri_PH5_opt.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) (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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1385521. 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) = -344.254909213 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0039 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 0.000000000 0.000000000 0.000564314 2 1 0.000000000 0.000088653 -0.000035161 3 1 0.000000000 0.000000000 -0.000568952 4 1 0.000000000 0.000000000 0.000110120 5 1 -0.000076776 -0.000044327 -0.000035161 6 1 0.000076776 -0.000044327 -0.000035161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568952 RMS 0.000194589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568952 RMS 0.000125425 Search for a local minimum. Step number 5 out of a maximum of 33 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 5 DE= -1.23D-05 DEPred=-1.04D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 1.4270D+00 3.7582D-02 Trust test= 1.18D+00 RLast= 1.25D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.03844 0.05223 0.06648 0.07511 0.12337 Eigenvalues --- 0.14377 0.16000 0.16000 0.22521 0.27613 Eigenvalues --- 0.29899 0.29899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.80552274D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65777 -0.99313 0.33536 Iteration 1 RMS(Cart)= 0.00074753 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.41D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70812 0.00009 0.00025 -0.00001 0.00024 2.70836 R2 2.80570 0.00057 0.00410 -0.00002 0.00408 2.80978 R3 2.80934 0.00011 0.00046 0.00005 0.00051 2.80984 R4 2.70812 0.00009 0.00025 -0.00001 0.00024 2.70836 R5 2.70812 0.00009 0.00025 -0.00001 0.00024 2.70836 A1 1.57119 0.00000 -0.00034 -0.00004 -0.00038 1.57081 A2 1.57040 0.00000 0.00034 0.00004 0.00038 1.57078 A3 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57119 -0.00001 -0.00034 -0.00004 -0.00038 1.57081 A6 1.57119 -0.00001 -0.00034 -0.00005 -0.00038 1.57081 A7 1.57040 0.00001 0.00034 0.00004 0.00038 1.57078 A8 1.57040 0.00001 0.00034 0.00005 0.00038 1.57078 A9 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57148 -0.00001 -0.00059 -0.00007 -0.00066 1.57082 D2 -1.57148 0.00001 0.00059 0.00007 0.00066 -1.57082 D3 -1.57011 -0.00001 -0.00059 -0.00007 -0.00066 -1.57077 D4 1.57011 0.00001 0.00059 0.00007 0.00066 1.57077 D5 3.14023 0.00003 0.00118 0.00015 0.00132 3.14155 D6 -1.57148 0.00002 0.00059 0.00008 0.00066 -1.57082 D7 1.57011 0.00002 0.00059 0.00008 0.00066 1.57077 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.002964 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-1.082962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.016570 2 1 0 0.000000 1.433201 -0.016551 3 1 0 0.000000 0.000000 -1.503443 4 1 0 0.000000 0.000000 1.470335 5 1 0 -1.241189 -0.716601 -0.016551 6 1 0 1.241189 -0.716601 -0.016551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.433201 0.000000 3 H 1.486873 2.065167 0.000000 4 H 1.486905 2.065163 2.973778 0.000000 5 H 1.433201 2.482377 2.065167 2.065163 0.000000 6 H 1.433201 2.482377 2.065167 2.065163 2.482377 6 6 H 0.000000 Stoichiometry H5P Framework group C3V[C3(HPH),3SGV(H)] Deg. of freedom 4 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 0.000005 2 1 0 0.000000 1.433201 -0.000015 3 1 0 0.000000 0.000000 1.486878 4 1 0 0.000000 0.000000 -1.486901 5 1 0 1.241189 -0.716601 -0.000015 6 1 0 -1.241189 -0.716601 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3760120 66.8359229 66.8359229 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 13 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. 44 basis functions, 87 primitive gaussians, 44 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6470055623 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 44 RedAO= T EigKep= 1.36D-02 NBF= 31 13 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 31 13 Initial guess from the checkpoint file: "H:\Chemistry Year 1\Introduction to Modelling 2\1styearlab\Anisha_Sri_PH5_opt.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) (A1) Virtual (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?B) (?B) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1385521. 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) = -344.254910494 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0039 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 0.000000000 0.000000000 0.000011705 2 1 0.000000000 -0.000008199 -0.000001548 3 1 0.000000000 0.000000000 -0.000004714 4 1 0.000000000 0.000000000 -0.000002347 5 1 0.000007101 0.000004100 -0.000001548 6 1 -0.000007101 0.000004100 -0.000001548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011705 RMS 0.000004556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008199 RMS 0.000003190 Search for a local minimum. Step number 6 out of a maximum of 33 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 5 6 DE= -1.28D-06 DEPred=-1.08D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-03 DXNew= 1.4270D+00 1.4160D-02 Trust test= 1.18D+00 RLast= 4.72D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.03834 0.05223 0.06648 0.07513 0.12344 Eigenvalues --- 0.14112 0.16000 0.16000 0.20351 0.27445 Eigenvalues --- 0.29899 0.29899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.17837 -0.29034 0.17540 -0.06342 Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 5.51D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70836 -0.00001 -0.00005 0.00000 -0.00005 2.70831 R2 2.80978 0.00000 0.00006 0.00000 0.00006 2.80984 R3 2.80984 0.00000 -0.00004 0.00001 -0.00003 2.80981 R4 2.70836 -0.00001 -0.00005 0.00000 -0.00005 2.70831 R5 2.70836 -0.00001 -0.00005 0.00000 -0.00005 2.70831 A1 1.57081 0.00000 -0.00002 0.00000 -0.00001 1.57079 A2 1.57078 0.00000 0.00002 0.00000 0.00001 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57081 0.00000 -0.00002 0.00000 -0.00001 1.57079 A6 1.57081 0.00000 -0.00002 0.00000 -0.00001 1.57079 A7 1.57078 0.00000 0.00002 0.00000 0.00001 1.57080 A8 1.57078 0.00000 0.00002 0.00000 0.00001 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57082 0.00000 -0.00003 0.00000 -0.00003 1.57079 D2 -1.57082 0.00000 0.00003 0.00000 0.00003 -1.57079 D3 -1.57077 0.00000 -0.00003 0.00000 -0.00003 -1.57080 D4 1.57077 0.00000 0.00003 0.00000 0.00003 1.57080 D5 3.14155 0.00000 0.00006 -0.00001 0.00005 -3.14159 D6 -1.57082 0.00000 0.00003 0.00000 0.00003 -1.57079 D7 1.57077 0.00000 0.00003 0.00000 0.00003 1.57080 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-6.542697D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4869 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4332 -DE/DX = 0.0 ! ! R5 R(1,6) 1.4332 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0008 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.9992 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0008 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0008 -DE/DX = 0.0 ! ! A7 A(4,1,5) 89.9992 -DE/DX = 0.0 ! ! A8 A(4,1,6) 89.9992 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0013 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0013 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -89.9987 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 89.9987 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -180.0027 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0013 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 89.9987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 -0.016570 2 1 0 0.000000 1.433201 -0.016551 3 1 0 0.000000 0.000000 -1.503443 4 1 0 0.000000 0.000000 1.470335 5 1 0 -1.241189 -0.716601 -0.016551 6 1 0 1.241189 -0.716601 -0.016551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.433201 0.000000 3 H 1.486873 2.065167 0.000000 4 H 1.486905 2.065163 2.973778 0.000000 5 H 1.433201 2.482377 2.065167 2.065163 0.000000 6 H 1.433201 2.482377 2.065167 2.065163 2.482377 6 6 H 0.000000 Stoichiometry H5P Framework group C3V[C3(HPH),3SGV(H)] Deg. of freedom 4 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 0.000005 2 1 0 0.000000 1.433201 -0.000015 3 1 0 0.000000 0.000000 1.486878 4 1 0 0.000000 0.000000 -1.486901 5 1 0 1.241189 -0.716601 -0.000015 6 1 0 -1.241189 -0.716601 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3760120 66.8359229 66.8359229 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.14584 -6.60694 -4.77018 -4.77018 -4.76644 Alpha occ. eigenvalues -- -0.68487 -0.42681 -0.42681 -0.40947 -0.21463 Alpha virt. eigenvalues -- 0.04277 0.04277 0.05434 0.20744 0.25261 Alpha virt. eigenvalues -- 0.25261 0.28369 0.41989 0.58094 0.59733 Alpha virt. eigenvalues -- 0.59733 0.68264 0.68264 0.85828 1.01660 Alpha virt. eigenvalues -- 1.06115 1.06115 1.22534 1.94444 2.00142 Alpha virt. eigenvalues -- 2.00142 2.04891 2.04891 2.09283 2.22599 Alpha virt. eigenvalues -- 2.22599 2.24569 2.24569 2.47238 2.62209 Alpha virt. eigenvalues -- 2.79716 2.79716 2.83042 3.65970 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -77.14584 -6.60694 -4.77018 -4.77018 -4.76644 1 1 P 1S 0.99625 -0.27420 0.00000 0.00000 0.00000 2 2S 0.01413 1.02383 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.99207 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99207 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99216 6 3S -0.02717 0.07659 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02775 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02775 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02745 10 4S 0.00571 -0.02584 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00791 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00791 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00912 14 5XX 0.00949 -0.01817 0.00000 -0.00072 0.00000 15 5YY 0.00949 -0.01817 0.00000 0.00072 0.00000 16 5ZZ 0.00949 -0.01857 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 -0.00083 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 0.00022 -0.00106 0.00000 -0.00158 0.00000 21 2S -0.00070 0.00386 0.00000 0.00123 0.00000 22 3PX 0.00000 0.00000 -0.00027 0.00000 0.00000 23 3PY 0.00016 -0.00015 0.00000 0.00040 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 25 3 H 1S 0.00021 -0.00091 0.00000 0.00000 -0.00157 26 2S -0.00060 0.00328 0.00000 0.00000 0.00219 27 3PX 0.00000 0.00000 -0.00038 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 -0.00038 0.00000 29 3PZ 0.00012 0.00001 0.00000 0.00000 0.00055 30 4 H 1S 0.00021 -0.00091 0.00000 0.00000 0.00157 31 2S -0.00060 0.00328 0.00000 0.00000 -0.00219 32 3PX 0.00000 0.00000 -0.00038 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 -0.00038 0.00000 34 3PZ -0.00012 -0.00001 0.00000 0.00000 0.00055 35 5 H 1S 0.00022 -0.00106 -0.00137 0.00079 0.00000 36 2S -0.00070 0.00386 0.00107 -0.00062 0.00000 37 3PX 0.00014 -0.00013 0.00023 -0.00029 0.00000 38 3PY -0.00008 0.00007 -0.00029 -0.00010 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 40 6 H 1S 0.00022 -0.00106 0.00137 0.00079 0.00000 41 2S -0.00070 0.00386 -0.00107 -0.00062 0.00000 42 3PX -0.00014 0.00013 0.00023 0.00029 0.00000 43 3PY -0.00008 0.00007 0.00029 -0.00010 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (A1)--O Eigenvalues -- -0.68487 -0.42681 -0.42681 -0.40947 -0.21463 1 1 P 1S 0.06663 0.00000 0.00000 0.00000 0.00082 2 2S -0.30285 0.00000 0.00000 0.00000 -0.00001 3 2PX 0.00000 -0.19302 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.19302 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.19858 0.00000 6 3S 0.63553 0.00000 0.00000 0.00000 0.01927 7 3PX 0.00000 0.48332 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.48332 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.50011 -0.00001 10 4S 0.18786 0.00000 0.00000 -0.00001 -0.04014 11 4PX 0.00000 0.10247 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.10247 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.16087 -0.00002 14 5XX -0.00624 0.00000 -0.05390 0.00000 -0.08555 15 5YY -0.00624 0.00000 0.05390 0.00000 -0.08555 16 5ZZ -0.01136 0.00000 0.00000 0.00001 0.17888 17 5XY 0.00000 -0.06224 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 0.11044 0.00000 0.27128 -0.00001 -0.15766 21 2S 0.04938 0.00000 0.25413 -0.00001 -0.26631 22 3PX 0.00000 0.00369 0.00000 0.00000 0.00000 23 3PY -0.01073 0.00000 -0.01251 0.00000 0.00424 24 3PZ 0.00000 0.00000 0.00000 0.00546 0.00000 25 3 H 1S 0.08572 0.00000 0.00000 0.21304 0.24525 26 2S 0.03446 0.00000 0.00000 0.17253 0.45526 27 3PX 0.00000 0.00387 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00387 0.00000 0.00000 29 3PZ -0.00772 0.00000 0.00000 -0.01140 -0.00708 30 4 H 1S 0.08571 0.00000 0.00000 -0.21303 0.24527 31 2S 0.03446 0.00000 0.00000 -0.17252 0.45526 32 3PX 0.00000 0.00387 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00387 0.00000 0.00000 34 3PZ 0.00772 0.00000 0.00000 -0.01140 0.00709 35 5 H 1S 0.11044 0.23494 -0.13564 -0.00001 -0.15766 36 2S 0.04938 0.22009 -0.12707 -0.00001 -0.26631 37 3PX -0.00930 -0.00846 0.00702 0.00000 0.00367 38 3PY 0.00537 0.00702 -0.00036 0.00000 -0.00212 39 3PZ 0.00000 0.00000 0.00000 0.00546 0.00000 40 6 H 1S 0.11044 -0.23494 -0.13564 -0.00001 -0.15766 41 2S 0.04938 -0.22009 -0.12707 -0.00001 -0.26631 42 3PX 0.00930 -0.00846 -0.00702 0.00000 -0.00367 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0.00000 0.03583 -0.02006 -0.02006 32 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00018 -0.00005 -0.00005 35 5 H 1S 0.01688 0.00563 0.00000 0.01059 0.00134 36 2S 0.02516 0.00839 0.00000 0.02249 0.00967 37 3PX 0.00000 0.00010 0.00000 0.00025 -0.00004 38 3PY 0.00010 -0.00001 0.00000 0.00007 0.00000 39 3PZ 0.00000 0.00000 0.00020 0.00000 0.00000 40 6 H 1S 0.01688 0.00563 0.00000 0.01059 0.00134 41 2S 0.02516 0.00839 0.00000 0.02249 0.00967 42 3PX 0.00000 0.00010 0.00000 0.00025 -0.00004 43 3PY 0.00010 -0.00001 0.00000 0.00007 0.00000 44 3PZ 0.00000 0.00000 0.00020 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.06512 17 5XY 0.00000 0.00775 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00296 0.00000 0.00000 0.00000 0.22131 21 2S -0.02647 0.00000 0.00000 0.00000 0.15322 22 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 23 3PY -0.00008 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.02563 0.00000 0.00000 0.00000 -0.00030 26 2S 0.06531 0.00000 0.00000 0.00000 -0.01215 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 29 3PZ 0.00077 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.02562 0.00000 0.00000 0.00000 -0.00030 31 2S 0.06531 0.00000 0.00000 0.00000 -0.01215 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 34 3PZ 0.00077 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00296 0.00622 0.00000 0.00000 0.00000 36 2S -0.02647 0.00302 0.00000 0.00000 0.00096 37 3PX -0.00006 0.00025 0.00000 0.00000 0.00000 38 3PY -0.00002 0.00004 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6 H 1S -0.00296 0.00622 0.00000 0.00000 0.00000 41 2S -0.02647 0.00302 0.00000 0.00000 0.00096 42 3PX -0.00006 0.00025 0.00000 0.00000 0.00000 43 3PY -0.00002 0.00004 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.27591 22 3PX 0.00000 0.00003 23 3PY 0.00000 0.00000 0.00058 24 3PZ 0.00000 0.00000 0.00000 0.00006 25 3 H 1S -0.01092 0.00000 0.00000 0.00001 0.22578 26 2S -0.07000 0.00000 -0.00015 0.00009 0.19928 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.01092 0.00000 0.00000 0.00001 0.00000 31 2S -0.07000 0.00000 -0.00015 0.00009 0.00165 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 34 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00096 0.00000 0.00000 0.00000 -0.00030 36 2S 0.01393 0.00003 0.00000 0.00000 -0.01092 37 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 6 H 1S 0.00096 0.00000 0.00000 0.00000 -0.00030 41 2S 0.01393 0.00003 0.00000 0.00000 -0.01092 42 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 26 27 28 29 30 26 2S 0.47646 27 3PX 0.00000 0.00003 28 3PY 0.00000 0.00000 0.00003 29 3PZ 0.00000 0.00000 0.00000 0.00048 30 4 H 1S 0.00165 0.00000 0.00000 0.00000 0.22577 31 2S 0.02800 0.00000 0.00000 0.00003 0.19928 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.01215 0.00001 0.00000 0.00000 -0.00030 36 2S -0.07000 0.00007 0.00002 -0.00015 -0.01092 37 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00009 0.00000 0.00000 0.00000 0.00001 40 6 H 1S -0.01215 0.00001 0.00000 0.00000 -0.00030 41 2S -0.07000 0.00007 0.00002 -0.00015 -0.01092 42 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00009 0.00000 0.00000 0.00000 0.00001 31 32 33 34 35 31 2S 0.47646 32 3PX 0.00000 0.00003 33 3PY 0.00000 0.00000 0.00003 34 3PZ 0.00000 0.00000 0.00000 0.00048 35 5 H 1S -0.01215 0.00001 0.00000 0.00000 0.22131 36 2S -0.07000 0.00007 0.00002 -0.00015 0.15322 37 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 40 6 H 1S -0.01215 0.00001 0.00000 0.00000 0.00000 41 2S -0.07000 0.00007 0.00002 -0.00015 0.00096 42 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.27591 37 3PX 0.00000 0.00044 38 3PY 0.00000 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00006 40 6 H 1S 0.00096 0.00000 0.00000 0.00000 0.22131 41 2S 0.01393 0.00003 0.00000 0.00000 0.15322 42 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 2S 0.27591 42 3PX 0.00000 0.00044 43 3PY 0.00000 0.00000 0.00017 44 3PZ 0.00000 0.00000 0.00000 0.00006 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98935 3 2PX 1.98965 4 2PY 1.98965 5 2PZ 1.99007 6 3S 1.17790 7 3PX 0.78936 8 3PY 0.78936 9 3PZ 0.84659 10 4S 0.32330 11 4PX 0.16637 12 4PY 0.16637 13 4PZ 0.27868 14 5XX 0.02969 15 5YY 0.02969 16 5ZZ 0.11692 17 5XY 0.02675 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S 0.51671 21 2S 0.48437 22 3PX 0.00044 23 3PY 0.00659 24 3PZ 0.00099 25 3 H 1S 0.53133 26 2S 0.59936 27 3PX 0.00058 28 3PY 0.00058 29 3PZ 0.00537 30 4 H 1S 0.53132 31 2S 0.59937 32 3PX 0.00058 33 3PY 0.00058 34 3PZ 0.00537 35 5 H 1S 0.51671 36 2S 0.48437 37 3PX 0.00505 38 3PY 0.00198 39 3PZ 0.00099 40 6 H 1S 0.51671 41 2S 0.48437 42 3PX 0.00505 43 3PY 0.00198 44 3PZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.048755 0.359888 0.284916 0.284935 0.359888 0.359888 2 H 0.359888 0.804325 -0.093462 -0.093462 0.015903 0.015903 3 H 0.284916 -0.093462 1.101329 0.031358 -0.093462 -0.093462 4 H 0.284935 -0.093462 0.031358 1.101319 -0.093462 -0.093462 5 H 0.359888 0.015903 -0.093462 -0.093462 0.804325 0.015903 6 H 0.359888 0.015903 -0.093462 -0.093462 0.015903 0.804325 Mulliken charges: 1 1 P 0.301731 2 H -0.009095 3 H -0.137217 4 H -0.137228 5 H -0.009095 6 H -0.009095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 Electronic spatial extent (au): = 77.3189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1981 YY= -16.1981 ZZ= -20.7638 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5219 YY= 1.5219 ZZ= -3.0438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1950 ZZZ= 0.0008 XYY= 0.0000 XXY= 0.1950 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.5791 YYYY= -36.5791 ZZZZ= -65.1822 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.1930 XXZZ= -14.9602 YYZZ= -14.9602 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.964700556231D+01 E-N=-8.758595509524D+02 KE= 3.429127387929D+02 Symmetry A' KE= 3.113181998633D+02 Symmetry A" KE= 3.159453892965D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.145843 106.046871 2 (A1)--O -6.606938 15.693488 3 (E)--O -4.770181 14.717456 4 (E)--O -4.770181 14.717456 5 (A1)--O -4.766436 14.719810 6 (A1)--O -0.684867 1.596832 7 (E)--O -0.426807 1.079814 8 (E)--O -0.426807 1.079814 9 (A1)--O -0.409474 1.063293 10 (A1)--O -0.214631 0.741536 11 (E)--V 0.042774 0.852419 12 (E)--V 0.042774 0.852419 13 (A1)--V 0.054335 1.650907 14 (A1)--V 0.207443 1.600079 15 (E)--V 0.252611 1.761954 16 (E)--V 0.252611 1.761954 17 (A1)--V 0.283686 1.073364 18 (A1)--V 0.419893 1.037497 19 (A1)--V 0.580938 1.431827 20 (E)--V 0.597335 1.828270 21 (E)--V 0.597335 1.828270 22 (E)--V 0.682639 1.770708 23 (E)--V 0.682639 1.770708 24 (A1)--V 0.858284 2.387394 25 (A1)--V 1.016605 2.413732 26 (E)--V 1.061147 2.561660 27 (E)--V 1.061147 2.561660 28 (A1)--V 1.225339 2.643140 29 (A2)--V 1.944440 2.750893 30 (E)--V 2.001421 2.781883 31 (E)--V 2.001421 2.781883 32 (E)--V 2.048907 2.826093 33 (E)--V 2.048907 2.826093 34 (A1)--V 2.092829 2.893599 35 (E)--V 2.225990 3.045533 36 (E)--V 2.225990 3.045533 37 (E)--V 2.245692 3.094482 38 (E)--V 2.245692 3.094482 39 (A1)--V 2.472382 4.305808 40 (A1)--V 2.622090 3.777145 41 (E)--V 2.797155 4.167084 42 (E)--V 2.797155 4.167084 43 (A1)--V 2.830424 4.272564 44 (A1)--V 3.659704 9.983577 Total kinetic energy from orbitals= 3.429127387929D+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: PH5_opt Storage needed: 6104 in NPA, 7931 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.57319 2 P 1 S Cor( 2S) 1.99914 -7.01209 3 P 1 S Val( 3S) 1.27486 -0.47114 4 P 1 S Ryd( 4S) 0.00023 0.45823 5 P 1 S Ryd( 5S) 0.00000 3.47348 6 P 1 px Cor( 2p) 1.99992 -4.76230 7 P 1 px Val( 3p) 1.03837 -0.12754 8 P 1 px Ryd( 4p) 0.00028 0.23342 9 P 1 py Cor( 2p) 1.99992 -4.76230 10 P 1 py Val( 3p) 1.03837 -0.12754 11 P 1 py Ryd( 4p) 0.00028 0.23342 12 P 1 pz Cor( 2p) 1.99989 -4.75834 13 P 1 pz Val( 3p) 1.16081 -0.08401 14 P 1 pz Ryd( 4p) 0.00102 0.28654 15 P 1 dxy Ryd( 3d) 0.00970 0.82284 16 P 1 dxz Ryd( 3d) 0.00000 0.64042 17 P 1 dyz Ryd( 3d) 0.00000 0.64042 18 P 1 dx2y2 Ryd( 3d) 0.00970 0.82284 19 P 1 dz2 Ryd( 3d) 0.05561 0.90376 20 H 2 S Val( 1S) 1.01164 -0.12265 21 H 2 S Ryd( 2S) 0.00316 0.79504 22 H 2 px Ryd( 2p) 0.00003 2.09322 23 H 2 py Ryd( 2p) 0.00037 2.68938 24 H 2 pz Ryd( 2p) 0.00005 2.10794 25 H 3 S Val( 1S) 1.17710 -0.08949 26 H 3 S Ryd( 2S) 0.00560 0.87049 27 H 3 px Ryd( 2p) 0.00002 2.12363 28 H 3 py Ryd( 2p) 0.00002 2.12363 29 H 3 pz Ryd( 2p) 0.00033 2.68768 30 H 4 S Val( 1S) 1.17712 -0.08949 31 H 4 S Ryd( 2S) 0.00560 0.87050 32 H 4 px Ryd( 2p) 0.00002 2.12363 33 H 4 py Ryd( 2p) 0.00002 2.12363 34 H 4 pz Ryd( 2p) 0.00033 2.68764 35 H 5 S Val( 1S) 1.01164 -0.12265 36 H 5 S Ryd( 2S) 0.00316 0.79504 37 H 5 px Ryd( 2p) 0.00029 2.54034 38 H 5 py Ryd( 2p) 0.00011 2.24226 39 H 5 pz Ryd( 2p) 0.00005 2.10794 40 H 6 S Val( 1S) 1.01164 -0.12265 41 H 6 S Ryd( 2S) 0.00316 0.79504 42 H 6 px Ryd( 2p) 0.00029 2.54034 43 H 6 py Ryd( 2p) 0.00011 2.24226 44 H 6 pz Ryd( 2p) 0.00005 2.10794 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.41191 9.99887 4.51240 0.07682 14.58809 H 2 -0.01525 0.00000 1.01164 0.00361 1.01525 H 3 -0.18308 0.00000 1.17710 0.00598 1.18308 H 4 -0.18310 0.00000 1.17712 0.00597 1.18310 H 5 -0.01525 0.00000 1.01164 0.00361 1.01525 H 6 -0.01525 0.00000 1.01164 0.00361 1.01525 ======================================================================= * Total * 0.00000 9.99887 9.90155 0.09959 20.00000 Natural Population -------------------------------------------------------- Core 9.99887 ( 99.9887% of 10) Valence 9.90155 ( 99.0155% of 10) Natural Minimal Basis 19.90041 ( 99.5021% of 20) Natural Rydberg Basis 0.09959 ( 0.4979% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.27)3p( 3.24)3d( 0.08) H 2 1S( 1.01) H 3 1S( 1.18)2S( 0.01) H 4 1S( 1.18)2S( 0.01) H 5 1S( 1.01) H 6 1S( 1.01) 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 19.29793 0.70207 5 5 0 0 2 2 0.12 2(2) 1.90 19.29793 0.70207 5 5 0 0 2 2 0.12 3(1) 1.80 19.29793 0.70207 5 5 0 0 2 2 0.12 4(2) 1.80 19.29793 0.70207 5 5 0 0 2 2 0.12 5(1) 1.70 19.29793 0.70207 5 5 0 0 0 2 0.12 6(2) 1.70 19.29793 0.70207 5 5 0 0 0 2 0.12 7(1) 1.60 19.29793 0.70207 5 5 0 0 0 2 0.12 8(2) 1.60 19.29793 0.70207 5 5 0 0 0 2 0.12 9(1) 1.50 19.29793 0.70207 5 5 0 0 0 2 0.12 10(2) 1.50 19.29793 0.70207 5 5 0 0 0 2 0.12 11(1) 1.90 19.29793 0.70207 5 5 0 0 2 2 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99887 ( 99.989% of 10) Valence Lewis 9.29907 ( 92.991% of 10) ================== ============================ Total Lewis 19.29793 ( 96.490% of 20) ----------------------------------------------------- Valence non-Lewis 0.67813 ( 3.391% of 20) Rydberg non-Lewis 0.02394 ( 0.120% of 20) ================== ============================ Total non-Lewis 0.70207 ( 3.510% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90651) BD ( 1) P 1 - H 2 ( 49.05%) 0.7004* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.8126 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0785 -0.3468 ( 50.95%) 0.7138* H 2 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0000 -0.0197 0.0000 2. (1.78978) BD ( 1) P 1 - H 3 ( 38.97%) 0.6242* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 61.03%) 0.7812* H 3 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 -0.0181 3. (1.78977) BD ( 1) P 1 - H 4 ( 38.96%) 0.6242* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7068 -0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 61.04%) 0.7813* H 4 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 0.0181 4. (1.90651) BD ( 1) P 1 - H 5 ( 49.05%) 0.7004* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.7037 -0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 -0.0680 0.0000 0.0000 0.0392 -0.3468 ( 50.95%) 0.7138* H 5 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 -0.0171 0.0099 0.0000 5. (1.90651) BD ( 1) P 1 - H 6 ( 49.05%) 0.7004* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 -0.7037 0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 0.0680 0.0000 0.0000 0.0392 -0.3468 ( 50.95%) 0.7138* H 6 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0171 0.0099 0.0000 6. (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 7. (1.99914) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 8. (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 9. (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 10. (1.99989) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.00001) RY*( 1) P 1 s( 0.00%)p 1.00( 5.13%)d18.50( 94.87%) 12. (0.00001) RY*( 2) P 1 s( 0.00%)p 1.00( 5.13%)d18.50( 94.87%) 13. (0.00000) RY*( 3) P 1 s( 0.00%)p 1.00( 95.80%)d 0.04( 4.20%) 14. (0.00000) RY*( 4) P 1 s( 0.00%)p 1.00( 95.80%)d 0.04( 4.20%) 15. (0.00000) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 6) P 1 s( 99.59%)p 0.00( 0.00%)d 0.00( 0.41%) 17. (0.00000) RY*( 7) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 8) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*( 9) P 1 s(100.00%) 20. (0.00341) RY*( 1) H 2 s( 99.04%)p 0.01( 0.96%) -0.0167 0.9951 0.0000 -0.0977 0.0000 21. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00001) RY*( 4) H 2 s( 0.99%)p99.58( 99.01%) 24. (0.00666) RY*( 1) H 3 s( 99.22%)p 0.01( 0.78%) -0.0309 0.9956 0.0000 0.0000 -0.0883 25. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 3 s( 0.81%)p99.99( 99.19%) 28. (0.00666) RY*( 1) H 4 s( 99.22%)p 0.01( 0.78%) -0.0309 0.9956 0.0000 0.0000 0.0883 29. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00002) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 4 s( 0.81%)p99.99( 99.19%) 32. (0.00341) RY*( 1) H 5 s( 99.04%)p 0.01( 0.96%) -0.0167 0.9951 -0.0846 0.0489 0.0000 33. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 34. (0.00002) RY*( 3) H 5 s( 0.25%)p99.99( 99.75%) 35. (0.00001) RY*( 4) H 5 s( 0.75%)p99.99( 99.25%) 36. (0.00341) RY*( 1) H 6 s( 99.04%)p 0.01( 0.96%) -0.0167 0.9951 0.0846 0.0489 0.0000 37. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 38. (0.00002) RY*( 3) H 6 s( 0.25%)p99.99( 99.75%) 39. (0.00001) RY*( 4) H 6 s( 0.75%)p99.99( 99.25%) 40. (0.08235) BD*( 1) P 1 - H 2 ( 50.95%) 0.7138* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.8126 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0785 -0.3468 ( 49.05%) -0.7004* H 2 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0000 -0.0197 0.0000 41. (0.21554) BD*( 1) P 1 - H 3 ( 61.03%) 0.7812* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 38.97%) -0.6242* H 3 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 -0.0181 42. (0.21555) BD*( 1) P 1 - H 4 ( 61.04%) 0.7813* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7068 -0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 38.96%) -0.6242* H 4 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 0.0181 43. (0.08235) BD*( 1) P 1 - H 5 ( 50.95%) 0.7138* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.7037 -0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 -0.0680 0.0000 0.0000 0.0392 -0.3468 ( 49.05%) -0.7004* H 5 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 -0.0171 0.0099 0.0000 44. (0.08235) BD*( 1) P 1 - H 6 ( 50.95%) 0.7138* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 -0.7037 0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 0.0680 0.0000 0.0000 0.0392 -0.3468 ( 49.05%) -0.7004* H 6 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0171 0.0099 0.0000 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 ======================================================================================== None exceeding thresholds 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 / 40. BD*( 1) P 1 - H 2 0.52 0.72 0.017 1. BD ( 1) P 1 - H 2 / 41. BD*( 1) P 1 - H 3 32.13 0.86 0.153 1. BD ( 1) P 1 - H 2 / 42. BD*( 1) P 1 - H 4 32.13 0.86 0.153 1. BD ( 1) P 1 - H 2 / 43. BD*( 1) P 1 - H 5 2.76 0.72 0.040 1. BD ( 1) P 1 - H 2 / 44. BD*( 1) P 1 - H 6 2.76 0.72 0.040 2. BD ( 1) P 1 - H 3 / 16. RY*( 6) P 1 0.78 0.79 0.023 2. BD ( 1) P 1 - H 3 / 28. RY*( 1) H 4 1.05 1.20 0.033 2. BD ( 1) P 1 - H 3 / 40. BD*( 1) P 1 - H 2 26.50 0.59 0.116 2. BD ( 1) P 1 - H 3 / 41. BD*( 1) P 1 - H 3 2.65 0.73 0.039 2. BD ( 1) P 1 - H 3 / 42. BD*( 1) P 1 - H 4 52.75 0.73 0.176 2. BD ( 1) P 1 - H 3 / 43. BD*( 1) P 1 - H 5 26.50 0.59 0.116 2. BD ( 1) P 1 - H 3 / 44. BD*( 1) P 1 - H 6 26.50 0.59 0.116 3. BD ( 1) P 1 - H 4 / 16. RY*( 6) P 1 0.78 0.79 0.023 3. BD ( 1) P 1 - H 4 / 24. RY*( 1) H 3 1.05 1.20 0.033 3. BD ( 1) P 1 - H 4 / 40. BD*( 1) P 1 - H 2 26.50 0.59 0.116 3. BD ( 1) P 1 - H 4 / 41. BD*( 1) P 1 - H 3 52.75 0.73 0.176 3. BD ( 1) P 1 - H 4 / 42. BD*( 1) P 1 - H 4 2.65 0.73 0.039 3. BD ( 1) P 1 - H 4 / 43. BD*( 1) P 1 - H 5 26.50 0.59 0.116 3. BD ( 1) P 1 - H 4 / 44. BD*( 1) P 1 - H 6 26.50 0.59 0.116 4. BD ( 1) P 1 - H 5 / 40. BD*( 1) P 1 - H 2 2.76 0.72 0.040 4. BD ( 1) P 1 - H 5 / 41. BD*( 1) P 1 - H 3 32.13 0.86 0.153 4. BD ( 1) P 1 - H 5 / 42. BD*( 1) P 1 - H 4 32.13 0.86 0.153 4. BD ( 1) P 1 - H 5 / 43. BD*( 1) P 1 - H 5 0.52 0.72 0.017 4. BD ( 1) P 1 - H 5 / 44. BD*( 1) P 1 - H 6 2.76 0.72 0.040 5. BD ( 1) P 1 - H 6 / 40. BD*( 1) P 1 - H 2 2.76 0.72 0.040 5. BD ( 1) P 1 - H 6 / 41. BD*( 1) P 1 - H 3 32.13 0.86 0.153 5. BD ( 1) P 1 - H 6 / 42. BD*( 1) P 1 - H 4 32.13 0.86 0.153 5. BD ( 1) P 1 - H 6 / 43. BD*( 1) P 1 - H 5 2.76 0.72 0.040 5. BD ( 1) P 1 - H 6 / 44. BD*( 1) P 1 - H 6 0.52 0.72 0.017 7. CR ( 2) P 1 / 20. RY*( 1) H 2 0.65 7.82 0.064 7. CR ( 2) P 1 / 32. RY*( 1) H 5 0.65 7.82 0.064 7. CR ( 2) P 1 / 36. RY*( 1) H 6 0.65 7.82 0.064 7. CR ( 2) P 1 / 40. BD*( 1) P 1 - H 2 0.79 7.28 0.069 7. CR ( 2) P 1 / 41. BD*( 1) P 1 - H 3 1.88 7.42 0.112 7. CR ( 2) P 1 / 42. BD*( 1) P 1 - H 4 1.88 7.42 0.112 7. CR ( 2) P 1 / 43. BD*( 1) P 1 - H 5 0.79 7.28 0.069 7. CR ( 2) P 1 / 44. BD*( 1) P 1 - H 6 0.79 7.28 0.069 41. BD*( 1) P 1 - H 3 / 16. RY*( 6) P 1 3.46 0.06 0.040 41. BD*( 1) P 1 - H 3 / 24. RY*( 1) H 3 30.28 0.47 0.318 41. BD*( 1) P 1 - H 3 / 27. RY*( 4) H 3 0.59 2.27 0.099 42. BD*( 1) P 1 - H 4 / 16. RY*( 6) P 1 3.46 0.06 0.040 42. BD*( 1) P 1 - H 4 / 28. RY*( 1) H 4 30.27 0.47 0.318 42. BD*( 1) P 1 - H 4 / 31. RY*( 4) H 4 0.59 2.27 0.099 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H5P) 1. BD ( 1) P 1 - H 2 1.90651 -0.45102 42(g),41(g),43(g),44(g) 40(g) 2. BD ( 1) P 1 - H 3 1.78978 -0.32462 42(g),40(g),43(g),44(g) 41(g),28(v),16(g) 3. BD ( 1) P 1 - H 4 1.78977 -0.32460 41(g),40(g),43(g),44(g) 42(g),24(v),16(g) 4. BD ( 1) P 1 - H 5 1.90651 -0.45102 42(g),41(g),40(g),44(g) 43(g) 5. BD ( 1) P 1 - H 6 1.90651 -0.45102 42(g),41(g),40(g),43(g) 44(g) 6. CR ( 1) P 1 2.00000 -76.57319 7. CR ( 2) P 1 1.99914 -7.01132 42(g),41(g),40(g),43(g) 44(g),20(v),32(v),36(v) 8. CR ( 3) P 1 1.99992 -4.76229 9. CR ( 4) P 1 1.99992 -4.76229 10. CR ( 5) P 1 1.99989 -4.75831 11. RY*( 1) P 1 0.00001 0.74198 12. RY*( 2) P 1 0.00001 0.74198 13. RY*( 3) P 1 0.00000 0.29441 14. RY*( 4) P 1 0.00000 0.29441 15. RY*( 5) P 1 0.00000 0.28760 16. RY*( 6) P 1 0.00000 0.46842 17. RY*( 7) P 1 0.00000 0.64042 18. RY*( 8) P 1 0.00000 0.64042 19. RY*( 9) P 1 0.00000 3.47348 20. RY*( 1) H 2 0.00341 0.80809 21. RY*( 2) H 2 0.00005 2.10794 22. RY*( 3) H 2 0.00003 2.09322 23. RY*( 4) H 2 0.00001 2.66857 24. RY*( 1) H 3 0.00666 0.87276 25. RY*( 2) H 3 0.00002 2.12363 26. RY*( 3) H 3 0.00002 2.12363 27. RY*( 4) H 3 0.00000 2.67389 28. RY*( 1) H 4 0.00666 0.87276 29. RY*( 2) H 4 0.00002 2.12363 30. RY*( 3) H 4 0.00002 2.12363 31. RY*( 4) H 4 0.00000 2.67386 32. RY*( 1) H 5 0.00341 0.80809 33. RY*( 2) H 5 0.00005 2.10794 34. RY*( 3) H 5 0.00002 2.23605 35. RY*( 4) H 5 0.00001 2.52573 36. RY*( 1) H 6 0.00341 0.80809 37. RY*( 2) H 6 0.00005 2.10794 38. RY*( 3) H 6 0.00002 2.23605 39. RY*( 4) H 6 0.00001 2.52573 40. BD*( 1) P 1 - H 2 0.08235 0.26975 41. BD*( 1) P 1 - H 3 0.21554 0.40684 42(g),24(g),40(g),43(g) 44(g),16(g),27(g) 42. BD*( 1) P 1 - H 4 0.21555 0.40682 41(g),28(g),40(g),43(g) 44(g),16(g),31(g) 43. BD*( 1) P 1 - H 5 0.08235 0.26975 44. BD*( 1) P 1 - H 6 0.08235 0.26975 ------------------------------- Total Lewis 19.29793 ( 96.4897%) Valence non-Lewis 0.67813 ( 3.3907%) Rydberg non-Lewis 0.02394 ( 0.1197%) ------------------------------- Total unit 1 20.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RB3LYP|6-31G(d,p)|H5P1|AS11117|13- Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||PH5_opt||0,1|P,0.,0.,-0.0165700507|H,0.000 0000027,1.433201314,-0.0165508271|H,0.,0.,-1.5034430774|H,0.,0.,1.4703 353637|H,-1.2411887481,-0.7166006547,-0.0165508271|H,1.2411887453,-0.7 166006594,-0.0165508271||Version=EM64W-G09RevD.01|State=1-A1|HF=-344.2 549105|RMSD=1.519e-009|RMSF=4.556e-006|Dipole=0.,0.,-0.0000658|Quadrup ole=1.1315005,1.1315005,-2.263001,0.,0.,0.|PG=C03V [C3(H1P1H1),3SGV(H1 )]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 13:46:24 2018. 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: "H:\Chemistry Year 1\Introduction to Modelling 2\1styearlab\Anisha_Sri_PH5_opt.chk" ------- PH5_opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.,0.,-0.0165700507 H,0,0.0000000027,1.433201314,-0.0165508271 H,0,0.,0.,-1.5034430774 H,0,0.,0.,1.4703353637 H,0,-1.2411887481,-0.7166006547,-0.0165508271 H,0,1.2411887453,-0.7166006594,-0.0165508271 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4869 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4869 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4332 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.4332 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0008 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 89.9992 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 90.0008 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 90.0008 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 89.9992 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 89.9992 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 120.0 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 90.0013 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0013 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -89.9987 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 89.9987 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 179.9973 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0013 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 89.9987 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 0.000000 0.000000 -0.016570 2 1 0 0.000000 1.433201 -0.016551 3 1 0 0.000000 0.000000 -1.503443 4 1 0 0.000000 0.000000 1.470335 5 1 0 -1.241189 -0.716601 -0.016551 6 1 0 1.241189 -0.716601 -0.016551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 H 1.433201 0.000000 3 H 1.486873 2.065167 0.000000 4 H 1.486905 2.065163 2.973778 0.000000 5 H 1.433201 2.482377 2.065167 2.065163 0.000000 6 H 1.433201 2.482377 2.065167 2.065163 2.482377 6 6 H 0.000000 Stoichiometry H5P Framework group C3V[C3(HPH),3SGV(H)] Deg. of freedom 4 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 0.000005 2 1 0 0.000000 1.433201 -0.000015 3 1 0 0.000000 0.000000 1.486878 4 1 0 0.000000 0.000000 -1.486901 5 1 0 1.241189 -0.716601 -0.000015 6 1 0 -1.241189 -0.716601 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3760120 66.8359229 66.8359229 Standard basis: 6-31G(d,p) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 13 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 13 symmetry adapted basis functions of A" symmetry. 44 basis functions, 87 primitive gaussians, 44 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.6470055623 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 44 RedAO= T EigKep= 1.36D-02 NBF= 31 13 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 31 13 Initial guess from the checkpoint file: "H:\Chemistry Year 1\Introduction to Modelling 2\1styearlab\Anisha_Sri_PH5_opt.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) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1385521. 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) = -344.254910494 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 44 NBasis= 44 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 44 NOA= 10 NOB= 10 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=1359595. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.27D-15 6.67D-09 XBig12= 2.12D+01 4.09D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.27D-15 6.67D-09 XBig12= 2.25D-01 4.02D-01. 15 vectors produced by pass 2 Test12= 2.27D-15 6.67D-09 XBig12= 3.30D-03 1.88D-02. 15 vectors produced by pass 3 Test12= 2.27D-15 6.67D-09 XBig12= 3.98D-06 9.50D-04. 11 vectors produced by pass 4 Test12= 2.27D-15 6.67D-09 XBig12= 1.16D-09 1.14D-05. 5 vectors produced by pass 5 Test12= 2.27D-15 6.67D-09 XBig12= 5.91D-13 3.11D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 76 with 15 vectors. Isotropic polarizability for W= 0.000000 24.63 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) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.14584 -6.60694 -4.77018 -4.77018 -4.76644 Alpha occ. eigenvalues -- -0.68487 -0.42681 -0.42681 -0.40947 -0.21463 Alpha virt. eigenvalues -- 0.04277 0.04277 0.05434 0.20744 0.25261 Alpha virt. eigenvalues -- 0.25261 0.28369 0.41989 0.58094 0.59733 Alpha virt. eigenvalues -- 0.59733 0.68264 0.68264 0.85828 1.01660 Alpha virt. eigenvalues -- 1.06115 1.06115 1.22534 1.94444 2.00142 Alpha virt. eigenvalues -- 2.00142 2.04891 2.04891 2.09283 2.22599 Alpha virt. eigenvalues -- 2.22599 2.24569 2.24569 2.47238 2.62209 Alpha virt. eigenvalues -- 2.79716 2.79716 2.83042 3.65970 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -77.14584 -6.60694 -4.77018 -4.77018 -4.76644 1 1 P 1S 0.99625 -0.27420 0.00000 0.00000 0.00000 2 2S 0.01413 1.02383 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99207 0.00000 4 2PY 0.00000 0.00000 0.99207 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99216 6 3S -0.02717 0.07659 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0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 40 6 H 1S 0.00002 -0.00116 -0.00168 -0.00056 0.00000 41 2S 0.00004 -0.00255 -0.00324 -0.00108 0.00000 42 3PX 0.00000 -0.00008 -0.00007 -0.00004 0.00000 43 3PY 0.00000 -0.00003 -0.00004 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 6 3S 0.82174 7 3PX 0.00000 0.46873 8 3PY 0.00000 0.00000 0.46873 9 3PZ 0.00000 0.00000 0.00000 0.50173 10 4S 0.19565 0.00000 0.00000 0.00000 0.07521 11 4PX 0.00000 0.06476 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.06476 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.10534 0.00000 14 5XX -0.01064 0.00000 0.00000 0.00000 0.00334 15 5YY -0.01064 0.00000 0.00000 0.00000 0.00334 16 5ZZ -0.00799 0.00000 0.00000 0.00000 -0.01051 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 0.02681 0.00000 0.08939 0.00000 0.01464 21 2S 0.02431 0.00000 0.10340 0.00000 0.02421 22 3PX 0.00000 0.00035 0.00000 0.00000 0.00000 23 3PY 0.00234 0.00000 0.00311 0.00000 0.00043 24 3PZ 0.00000 0.00000 0.00000 0.00053 0.00000 25 3 H 1S 0.02117 0.00000 0.00000 0.06661 0.00323 26 2S 0.02677 0.00000 0.00000 0.07102 -0.01400 27 3PX 0.00000 0.00032 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00032 0.00000 0.00000 29 3PZ 0.00161 0.00000 0.00000 0.00278 0.00023 30 4 H 1S 0.02117 0.00000 0.00000 0.06661 0.00323 31 2S 0.02677 0.00000 0.00000 0.07102 -0.01400 32 3PX 0.00000 0.00032 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00032 0.00000 0.00000 34 3PZ 0.00161 0.00000 0.00000 0.00278 0.00023 35 5 H 1S 0.02681 0.06704 0.02235 0.00000 0.01464 36 2S 0.02431 0.07755 0.02585 0.00000 0.02421 37 3PX 0.00176 0.00138 0.00104 0.00000 0.00032 38 3PY 0.00059 0.00104 0.00000 0.00000 0.00011 39 3PZ 0.00000 0.00000 0.00000 0.00053 0.00000 40 6 H 1S 0.02681 0.06704 0.02235 0.00000 0.01464 41 2S 0.02431 0.07755 0.02585 0.00000 0.02421 42 3PX 0.00176 0.00138 0.00104 0.00000 0.00032 43 3PY 0.00059 0.00104 0.00000 0.00000 0.00011 44 3PZ 0.00000 0.00000 0.00000 0.00053 0.00000 11 12 13 14 15 11 4PX 0.02113 12 4PY 0.00000 0.02113 13 4PZ 0.00000 0.00000 0.05192 14 5XX 0.00000 0.00000 0.00000 0.02137 15 5YY 0.00000 0.00000 0.00000 0.00325 0.02137 16 5ZZ 0.00000 0.00000 0.00000 -0.00987 -0.00987 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 0.02250 0.00000 -0.00018 0.01833 21 2S 0.00000 0.03355 0.00000 0.00477 0.03041 22 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00010 0.00000 -0.00003 0.00068 24 3PZ 0.00000 0.00000 0.00020 0.00000 0.00000 25 3 H 1S 0.00000 0.00000 0.02740 -0.00183 -0.00183 26 2S 0.00000 0.00000 0.03581 -0.02006 -0.02006 27 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00018 -0.00005 -0.00005 30 4 H 1S 0.00000 0.00000 0.02741 -0.00183 -0.00183 31 2S 0.00000 0.00000 0.03583 -0.02006 -0.02006 32 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00018 -0.00005 -0.00005 35 5 H 1S 0.01688 0.00563 0.00000 0.01059 0.00134 36 2S 0.02516 0.00839 0.00000 0.02249 0.00967 37 3PX 0.00000 0.00010 0.00000 0.00025 -0.00004 38 3PY 0.00010 -0.00001 0.00000 0.00007 0.00000 39 3PZ 0.00000 0.00000 0.00020 0.00000 0.00000 40 6 H 1S 0.01688 0.00563 0.00000 0.01059 0.00134 41 2S 0.02516 0.00839 0.00000 0.02249 0.00967 42 3PX 0.00000 0.00010 0.00000 0.00025 -0.00004 43 3PY 0.00010 -0.00001 0.00000 0.00007 0.00000 44 3PZ 0.00000 0.00000 0.00020 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.06512 17 5XY 0.00000 0.00775 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00296 0.00000 0.00000 0.00000 0.22131 21 2S -0.02647 0.00000 0.00000 0.00000 0.15322 22 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 23 3PY -0.00008 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.02563 0.00000 0.00000 0.00000 -0.00030 26 2S 0.06531 0.00000 0.00000 0.00000 -0.01215 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 29 3PZ 0.00077 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.02562 0.00000 0.00000 0.00000 -0.00030 31 2S 0.06531 0.00000 0.00000 0.00000 -0.01215 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 34 3PZ 0.00077 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00296 0.00622 0.00000 0.00000 0.00000 36 2S -0.02647 0.00302 0.00000 0.00000 0.00096 37 3PX -0.00006 0.00025 0.00000 0.00000 0.00000 38 3PY -0.00002 0.00004 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6 H 1S -0.00296 0.00622 0.00000 0.00000 0.00000 41 2S -0.02647 0.00302 0.00000 0.00000 0.00096 42 3PX -0.00006 0.00025 0.00000 0.00000 0.00000 43 3PY -0.00002 0.00004 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.27591 22 3PX 0.00000 0.00003 23 3PY 0.00000 0.00000 0.00058 24 3PZ 0.00000 0.00000 0.00000 0.00006 25 3 H 1S -0.01092 0.00000 0.00000 0.00001 0.22578 26 2S -0.07000 0.00000 -0.00015 0.00009 0.19928 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 29 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.01092 0.00000 0.00000 0.00001 0.00000 31 2S -0.07000 0.00000 -0.00015 0.00009 0.00165 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 34 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00096 0.00000 0.00000 0.00000 -0.00030 36 2S 0.01393 0.00003 0.00000 0.00000 -0.01092 37 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 6 H 1S 0.00096 0.00000 0.00000 0.00000 -0.00030 41 2S 0.01393 0.00003 0.00000 0.00000 -0.01092 42 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 26 27 28 29 30 26 2S 0.47646 27 3PX 0.00000 0.00003 28 3PY 0.00000 0.00000 0.00003 29 3PZ 0.00000 0.00000 0.00000 0.00048 30 4 H 1S 0.00165 0.00000 0.00000 0.00000 0.22577 31 2S 0.02800 0.00000 0.00000 0.00003 0.19928 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.01215 0.00001 0.00000 0.00000 -0.00030 36 2S -0.07000 0.00007 0.00002 -0.00015 -0.01092 37 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00009 0.00000 0.00000 0.00000 0.00001 40 6 H 1S -0.01215 0.00001 0.00000 0.00000 -0.00030 41 2S -0.07000 0.00007 0.00002 -0.00015 -0.01092 42 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00009 0.00000 0.00000 0.00000 0.00001 31 32 33 34 35 31 2S 0.47646 32 3PX 0.00000 0.00003 33 3PY 0.00000 0.00000 0.00003 34 3PZ 0.00000 0.00000 0.00000 0.00048 35 5 H 1S -0.01215 0.00001 0.00000 0.00000 0.22131 36 2S -0.07000 0.00007 0.00002 -0.00015 0.15322 37 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 40 6 H 1S -0.01215 0.00001 0.00000 0.00000 0.00000 41 2S -0.07000 0.00007 0.00002 -0.00015 0.00096 42 3PX -0.00011 0.00000 0.00000 0.00000 0.00000 43 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.27591 37 3PX 0.00000 0.00044 38 3PY 0.00000 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00006 40 6 H 1S 0.00096 0.00000 0.00000 0.00000 0.22131 41 2S 0.01393 0.00003 0.00000 0.00000 0.15322 42 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 2S 0.27591 42 3PX 0.00000 0.00044 43 3PY 0.00000 0.00000 0.00017 44 3PZ 0.00000 0.00000 0.00000 0.00006 Gross orbital populations: 1 1 1 P 1S 1.99856 2 2S 1.98935 3 2PX 1.98965 4 2PY 1.98965 5 2PZ 1.99007 6 3S 1.17790 7 3PX 0.78936 8 3PY 0.78936 9 3PZ 0.84659 10 4S 0.32330 11 4PX 0.16637 12 4PY 0.16637 13 4PZ 0.27868 14 5XX 0.02969 15 5YY 0.02969 16 5ZZ 0.11692 17 5XY 0.02675 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S 0.51671 21 2S 0.48437 22 3PX 0.00044 23 3PY 0.00659 24 3PZ 0.00099 25 3 H 1S 0.53133 26 2S 0.59936 27 3PX 0.00058 28 3PY 0.00058 29 3PZ 0.00537 30 4 H 1S 0.53132 31 2S 0.59937 32 3PX 0.00058 33 3PY 0.00058 34 3PZ 0.00537 35 5 H 1S 0.51671 36 2S 0.48437 37 3PX 0.00505 38 3PY 0.00198 39 3PZ 0.00099 40 6 H 1S 0.51671 41 2S 0.48437 42 3PX 0.00505 43 3PY 0.00198 44 3PZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.048755 0.359888 0.284916 0.284935 0.359888 0.359888 2 H 0.359888 0.804325 -0.093462 -0.093462 0.015903 0.015903 3 H 0.284916 -0.093462 1.101329 0.031358 -0.093462 -0.093462 4 H 0.284935 -0.093462 0.031358 1.101319 -0.093462 -0.093462 5 H 0.359888 0.015903 -0.093462 -0.093462 0.804325 0.015903 6 H 0.359888 0.015903 -0.093462 -0.093462 0.015903 0.804325 Mulliken charges: 1 1 P 0.301731 2 H -0.009095 3 H -0.137217 4 H -0.137228 5 H -0.009095 6 H -0.009095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 APT charges: 1 1 P 1.377496 2 H -0.173784 3 H -0.428072 4 H -0.428082 5 H -0.173781 6 H -0.173781 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P -0.000004 Electronic spatial extent (au): = 77.3189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1981 YY= -16.1981 ZZ= -20.7638 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5219 YY= 1.5219 ZZ= -3.0438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1950 ZZZ= 0.0008 XYY= 0.0000 XXY= 0.1950 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.5791 YYYY= -36.5791 ZZZZ= -65.1823 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.1930 XXZZ= -14.9602 YYZZ= -14.9602 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.964700556231D+01 E-N=-8.758595509088D+02 KE= 3.429127387800D+02 Symmetry A' KE= 3.113181998527D+02 Symmetry A" KE= 3.159453892728D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.145843 106.046871 2 (A1)--O -6.606938 15.693488 3 (E)--O -4.770181 14.717456 4 (E)--O -4.770181 14.717456 5 (A1)--O -4.766436 14.719810 6 (A1)--O -0.684867 1.596832 7 (E)--O -0.426807 1.079814 8 (E)--O -0.426807 1.079814 9 (A1)--O -0.409474 1.063293 10 (A1)--O -0.214631 0.741536 11 (E)--V 0.042774 0.852419 12 (E)--V 0.042774 0.852419 13 (A1)--V 0.054335 1.650907 14 (A1)--V 0.207443 1.600079 15 (E)--V 0.252611 1.761954 16 (E)--V 0.252611 1.761954 17 (A1)--V 0.283686 1.073364 18 (A1)--V 0.419893 1.037497 19 (A1)--V 0.580938 1.431827 20 (E)--V 0.597335 1.828270 21 (E)--V 0.597335 1.828270 22 (E)--V 0.682639 1.770708 23 (E)--V 0.682639 1.770708 24 (A1)--V 0.858284 2.387394 25 (A1)--V 1.016605 2.413732 26 (E)--V 1.061147 2.561660 27 (E)--V 1.061147 2.561660 28 (A1)--V 1.225339 2.643140 29 (A2)--V 1.944440 2.750893 30 (E)--V 2.001421 2.781883 31 (E)--V 2.001421 2.781883 32 (E)--V 2.048907 2.826093 33 (E)--V 2.048907 2.826093 34 (A1)--V 2.092829 2.893599 35 (E)--V 2.225990 3.045533 36 (E)--V 2.225990 3.045533 37 (E)--V 2.245692 3.094482 38 (E)--V 2.245692 3.094482 39 (A1)--V 2.472382 4.305808 40 (A1)--V 2.622090 3.777145 41 (E)--V 2.797155 4.167084 42 (E)--V 2.797155 4.167084 43 (A1)--V 2.830424 4.272564 44 (A1)--V 3.659704 9.983577 Total kinetic energy from orbitals= 3.429127387800D+02 Exact polarizability: 22.466 0.000 22.466 0.000 0.000 28.967 Approx polarizability: 30.436 0.000 30.436 0.000 0.000 38.760 ******************************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: PH5_opt Storage needed: 6104 in NPA, 7931 in NBO ( 805306116 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.57319 2 P 1 S Cor( 2S) 1.99914 -7.01209 3 P 1 S Val( 3S) 1.27486 -0.47114 4 P 1 S Ryd( 4S) 0.00023 0.45823 5 P 1 S Ryd( 5S) 0.00000 3.47348 6 P 1 px Cor( 2p) 1.99992 -4.76230 7 P 1 px Val( 3p) 1.03837 -0.12754 8 P 1 px Ryd( 4p) 0.00028 0.23342 9 P 1 py Cor( 2p) 1.99992 -4.76230 10 P 1 py Val( 3p) 1.03837 -0.12754 11 P 1 py Ryd( 4p) 0.00028 0.23342 12 P 1 pz Cor( 2p) 1.99989 -4.75834 13 P 1 pz Val( 3p) 1.16081 -0.08401 14 P 1 pz Ryd( 4p) 0.00102 0.28654 15 P 1 dxy Ryd( 3d) 0.00970 0.82284 16 P 1 dxz Ryd( 3d) 0.00000 0.64042 17 P 1 dyz Ryd( 3d) 0.00000 0.64042 18 P 1 dx2y2 Ryd( 3d) 0.00970 0.82284 19 P 1 dz2 Ryd( 3d) 0.05561 0.90376 20 H 2 S Val( 1S) 1.01164 -0.12265 21 H 2 S Ryd( 2S) 0.00316 0.79504 22 H 2 px Ryd( 2p) 0.00003 2.09322 23 H 2 py Ryd( 2p) 0.00037 2.68938 24 H 2 pz Ryd( 2p) 0.00005 2.10794 25 H 3 S Val( 1S) 1.17710 -0.08949 26 H 3 S Ryd( 2S) 0.00560 0.87049 27 H 3 px Ryd( 2p) 0.00002 2.12363 28 H 3 py Ryd( 2p) 0.00002 2.12363 29 H 3 pz Ryd( 2p) 0.00033 2.68768 30 H 4 S Val( 1S) 1.17712 -0.08949 31 H 4 S Ryd( 2S) 0.00560 0.87050 32 H 4 px Ryd( 2p) 0.00002 2.12363 33 H 4 py Ryd( 2p) 0.00002 2.12363 34 H 4 pz Ryd( 2p) 0.00033 2.68764 35 H 5 S Val( 1S) 1.01164 -0.12265 36 H 5 S Ryd( 2S) 0.00316 0.79504 37 H 5 px Ryd( 2p) 0.00029 2.54034 38 H 5 py Ryd( 2p) 0.00011 2.24226 39 H 5 pz Ryd( 2p) 0.00005 2.10794 40 H 6 S Val( 1S) 1.01164 -0.12265 41 H 6 S Ryd( 2S) 0.00316 0.79504 42 H 6 px Ryd( 2p) 0.00029 2.54034 43 H 6 py Ryd( 2p) 0.00011 2.24226 44 H 6 pz Ryd( 2p) 0.00005 2.10794 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.41191 9.99887 4.51240 0.07682 14.58809 H 2 -0.01525 0.00000 1.01164 0.00361 1.01525 H 3 -0.18308 0.00000 1.17710 0.00598 1.18308 H 4 -0.18310 0.00000 1.17712 0.00597 1.18310 H 5 -0.01525 0.00000 1.01164 0.00361 1.01525 H 6 -0.01525 0.00000 1.01164 0.00361 1.01525 ======================================================================= * Total * 0.00000 9.99887 9.90155 0.09959 20.00000 Natural Population -------------------------------------------------------- Core 9.99887 ( 99.9887% of 10) Valence 9.90155 ( 99.0155% of 10) Natural Minimal Basis 19.90041 ( 99.5021% of 20) Natural Rydberg Basis 0.09959 ( 0.4979% of 20) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.27)3p( 3.24)3d( 0.08) H 2 1S( 1.01) H 3 1S( 1.18)2S( 0.01) H 4 1S( 1.18)2S( 0.01) H 5 1S( 1.01) H 6 1S( 1.01) 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 19.29793 0.70207 5 5 0 0 2 2 0.12 2(2) 1.90 19.29793 0.70207 5 5 0 0 2 2 0.12 3(1) 1.80 19.29793 0.70207 5 5 0 0 2 2 0.12 4(2) 1.80 19.29793 0.70207 5 5 0 0 2 2 0.12 5(1) 1.70 19.29793 0.70207 5 5 0 0 0 2 0.12 6(2) 1.70 19.29793 0.70207 5 5 0 0 0 2 0.12 7(1) 1.60 19.29793 0.70207 5 5 0 0 0 2 0.12 8(2) 1.60 19.29793 0.70207 5 5 0 0 0 2 0.12 9(1) 1.50 19.29793 0.70207 5 5 0 0 0 2 0.12 10(2) 1.50 19.29793 0.70207 5 5 0 0 0 2 0.12 11(1) 1.90 19.29793 0.70207 5 5 0 0 2 2 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99887 ( 99.989% of 10) Valence Lewis 9.29907 ( 92.991% of 10) ================== ============================ Total Lewis 19.29793 ( 96.490% of 20) ----------------------------------------------------- Valence non-Lewis 0.67813 ( 3.391% of 20) Rydberg non-Lewis 0.02394 ( 0.120% of 20) ================== ============================ Total non-Lewis 0.70207 ( 3.510% of 20) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90651) BD ( 1) P 1 - H 2 ( 49.05%) 0.7004* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.8126 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0785 -0.3468 ( 50.95%) 0.7138* H 2 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0000 -0.0197 0.0000 2. (1.78978) BD ( 1) P 1 - H 3 ( 38.97%) 0.6242* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 61.03%) 0.7812* H 3 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 -0.0181 3. (1.78977) BD ( 1) P 1 - H 4 ( 38.96%) 0.6242* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7068 -0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 61.04%) 0.7813* H 4 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 0.0181 4. (1.90651) BD ( 1) P 1 - H 5 ( 49.05%) 0.7004* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.7037 -0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 -0.0680 0.0000 0.0000 0.0392 -0.3468 ( 50.95%) 0.7138* H 5 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 -0.0171 0.0099 0.0000 5. (1.90651) BD ( 1) P 1 - H 6 ( 49.05%) 0.7004* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 -0.7037 0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 0.0680 0.0000 0.0000 0.0392 -0.3468 ( 50.95%) 0.7138* H 6 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0171 0.0099 0.0000 6. (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 7. (1.99914) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 8. (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 9. (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 10. (1.99989) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (0.00001) RY*( 1) P 1 s( 0.00%)p 1.00( 5.13%)d18.50( 94.87%) 12. (0.00001) RY*( 2) P 1 s( 0.00%)p 1.00( 5.13%)d18.50( 94.87%) 13. (0.00000) RY*( 3) P 1 s( 0.00%)p 1.00( 95.80%)d 0.04( 4.20%) 14. (0.00000) RY*( 4) P 1 s( 0.00%)p 1.00( 95.80%)d 0.04( 4.20%) 15. (0.00000) RY*( 5) P 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 6) P 1 s( 99.59%)p 0.00( 0.00%)d 0.00( 0.41%) 17. (0.00000) RY*( 7) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*( 8) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*( 9) P 1 s(100.00%) 20. (0.00341) RY*( 1) H 2 s( 99.04%)p 0.01( 0.96%) -0.0167 0.9951 0.0000 -0.0977 0.0000 21. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00003) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 23. (0.00001) RY*( 4) H 2 s( 0.99%)p99.58( 99.01%) 24. (0.00666) RY*( 1) H 3 s( 99.22%)p 0.01( 0.78%) -0.0309 0.9956 0.0000 0.0000 -0.0883 25. (0.00002) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 26. (0.00002) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 3 s( 0.81%)p99.99( 99.19%) 28. (0.00666) RY*( 1) H 4 s( 99.22%)p 0.01( 0.78%) -0.0309 0.9956 0.0000 0.0000 0.0883 29. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 30. (0.00002) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*( 4) H 4 s( 0.81%)p99.99( 99.19%) 32. (0.00341) RY*( 1) H 5 s( 99.04%)p 0.01( 0.96%) -0.0167 0.9951 -0.0846 0.0489 0.0000 33. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 34. (0.00002) RY*( 3) H 5 s( 0.25%)p99.99( 99.75%) 35. (0.00001) RY*( 4) H 5 s( 0.75%)p99.99( 99.25%) 36. (0.00341) RY*( 1) H 6 s( 99.04%)p 0.01( 0.96%) -0.0167 0.9951 0.0846 0.0489 0.0000 37. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 38. (0.00002) RY*( 3) H 6 s( 0.25%)p99.99( 99.75%) 39. (0.00001) RY*( 4) H 6 s( 0.75%)p99.99( 99.25%) 40. (0.08235) BD*( 1) P 1 - H 2 ( 50.95%) 0.7138* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.8126 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0785 -0.3468 ( 49.05%) -0.7004* H 2 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0000 -0.0197 0.0000 41. (0.21554) BD*( 1) P 1 - H 3 ( 61.03%) 0.7812* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7068 0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 38.97%) -0.6242* H 3 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 -0.0181 42. (0.21555) BD*( 1) P 1 - H 4 ( 61.04%) 0.7813* P 1 s( 18.25%)p 2.74( 50.00%)d 1.74( 31.75%) 0.0000 0.0003 0.4256 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.7068 -0.0209 0.0000 0.0000 0.0000 0.0000 0.5635 ( 38.96%) -0.6242* H 4 s( 99.97%)p 0.00( 0.03%) 0.9994 0.0294 0.0000 0.0000 0.0181 43. (0.08235) BD*( 1) P 1 - H 5 ( 50.95%) 0.7138* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 0.7037 -0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 -0.0680 0.0000 0.0000 0.0392 -0.3468 ( 49.05%) -0.7004* H 5 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 -0.0171 0.0099 0.0000 44. (0.08235) BD*( 1) P 1 - H 6 ( 50.95%) 0.7138* P 1 s( 21.31%)p 3.10( 66.05%)d 0.59( 12.64%) 0.0000 0.0001 0.4610 0.0222 0.0000 0.0000 -0.7037 0.0116 0.0000 -0.4063 0.0067 0.0000 0.0000 0.0000 0.0680 0.0000 0.0000 0.0392 -0.3468 ( 49.05%) -0.7004* H 6 s( 99.96%)p 0.00( 0.04%) 0.9997 0.0148 0.0171 0.0099 0.0000 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 ======================================================================================== None exceeding thresholds 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 / 40. BD*( 1) P 1 - H 2 0.52 0.72 0.017 1. BD ( 1) P 1 - H 2 / 41. BD*( 1) P 1 - H 3 32.13 0.86 0.153 1. BD ( 1) P 1 - H 2 / 42. BD*( 1) P 1 - H 4 32.13 0.86 0.153 1. BD ( 1) P 1 - H 2 / 43. BD*( 1) P 1 - H 5 2.76 0.72 0.040 1. BD ( 1) P 1 - H 2 / 44. BD*( 1) P 1 - H 6 2.76 0.72 0.040 2. BD ( 1) P 1 - H 3 / 16. RY*( 6) P 1 0.78 0.79 0.023 2. BD ( 1) P 1 - H 3 / 28. RY*( 1) H 4 1.05 1.20 0.033 2. BD ( 1) P 1 - H 3 / 40. BD*( 1) P 1 - H 2 26.50 0.59 0.116 2. BD ( 1) P 1 - H 3 / 41. BD*( 1) P 1 - H 3 2.65 0.73 0.039 2. BD ( 1) P 1 - H 3 / 42. BD*( 1) P 1 - H 4 52.75 0.73 0.176 2. BD ( 1) P 1 - H 3 / 43. BD*( 1) P 1 - H 5 26.50 0.59 0.116 2. BD ( 1) P 1 - H 3 / 44. BD*( 1) P 1 - H 6 26.50 0.59 0.116 3. BD ( 1) P 1 - H 4 / 16. RY*( 6) P 1 0.78 0.79 0.023 3. BD ( 1) P 1 - H 4 / 24. RY*( 1) H 3 1.05 1.20 0.033 3. BD ( 1) P 1 - H 4 / 40. BD*( 1) P 1 - H 2 26.50 0.59 0.116 3. BD ( 1) P 1 - H 4 / 41. BD*( 1) P 1 - H 3 52.75 0.73 0.176 3. BD ( 1) P 1 - H 4 / 42. BD*( 1) P 1 - H 4 2.65 0.73 0.039 3. BD ( 1) P 1 - H 4 / 43. BD*( 1) P 1 - H 5 26.50 0.59 0.116 3. BD ( 1) P 1 - H 4 / 44. BD*( 1) P 1 - H 6 26.50 0.59 0.116 4. BD ( 1) P 1 - H 5 / 40. BD*( 1) P 1 - H 2 2.76 0.72 0.040 4. BD ( 1) P 1 - H 5 / 41. BD*( 1) P 1 - H 3 32.13 0.86 0.153 4. BD ( 1) P 1 - H 5 / 42. BD*( 1) P 1 - H 4 32.13 0.86 0.153 4. BD ( 1) P 1 - H 5 / 43. BD*( 1) P 1 - H 5 0.52 0.72 0.017 4. BD ( 1) P 1 - H 5 / 44. BD*( 1) P 1 - H 6 2.76 0.72 0.040 5. BD ( 1) P 1 - H 6 / 40. BD*( 1) P 1 - H 2 2.76 0.72 0.040 5. BD ( 1) P 1 - H 6 / 41. BD*( 1) P 1 - H 3 32.13 0.86 0.153 5. BD ( 1) P 1 - H 6 / 42. BD*( 1) P 1 - H 4 32.13 0.86 0.153 5. BD ( 1) P 1 - H 6 / 43. BD*( 1) P 1 - H 5 2.76 0.72 0.040 5. BD ( 1) P 1 - H 6 / 44. BD*( 1) P 1 - H 6 0.52 0.72 0.017 7. CR ( 2) P 1 / 20. RY*( 1) H 2 0.65 7.82 0.064 7. CR ( 2) P 1 / 32. RY*( 1) H 5 0.65 7.82 0.064 7. CR ( 2) P 1 / 36. RY*( 1) H 6 0.65 7.82 0.064 7. CR ( 2) P 1 / 40. BD*( 1) P 1 - H 2 0.79 7.28 0.069 7. CR ( 2) P 1 / 41. BD*( 1) P 1 - H 3 1.88 7.42 0.112 7. CR ( 2) P 1 / 42. BD*( 1) P 1 - H 4 1.88 7.42 0.112 7. CR ( 2) P 1 / 43. BD*( 1) P 1 - H 5 0.79 7.28 0.069 7. CR ( 2) P 1 / 44. BD*( 1) P 1 - H 6 0.79 7.28 0.069 41. BD*( 1) P 1 - H 3 / 16. RY*( 6) P 1 3.46 0.06 0.040 41. BD*( 1) P 1 - H 3 / 24. RY*( 1) H 3 30.28 0.47 0.318 41. BD*( 1) P 1 - H 3 / 27. RY*( 4) H 3 0.59 2.27 0.099 42. BD*( 1) P 1 - H 4 / 16. RY*( 6) P 1 3.46 0.06 0.040 42. BD*( 1) P 1 - H 4 / 28. RY*( 1) H 4 30.27 0.47 0.318 42. BD*( 1) P 1 - H 4 / 31. RY*( 4) H 4 0.59 2.27 0.099 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H5P) 1. BD ( 1) P 1 - H 2 1.90651 -0.45102 42(g),41(g),43(g),44(g) 40(g) 2. BD ( 1) P 1 - H 3 1.78978 -0.32462 42(g),40(g),43(g),44(g) 41(g),28(v),16(g) 3. BD ( 1) P 1 - H 4 1.78977 -0.32460 41(g),40(g),43(g),44(g) 42(g),24(v),16(g) 4. BD ( 1) P 1 - H 5 1.90651 -0.45102 42(g),41(g),40(g),44(g) 43(g) 5. BD ( 1) P 1 - H 6 1.90651 -0.45102 42(g),41(g),40(g),43(g) 44(g) 6. CR ( 1) P 1 2.00000 -76.57319 7. CR ( 2) P 1 1.99914 -7.01132 42(g),41(g),40(g),43(g) 44(g),20(v),32(v),36(v) 8. CR ( 3) P 1 1.99992 -4.76229 9. CR ( 4) P 1 1.99992 -4.76229 10. CR ( 5) P 1 1.99989 -4.75831 11. RY*( 1) P 1 0.00001 0.74198 12. RY*( 2) P 1 0.00001 0.74198 13. RY*( 3) P 1 0.00000 0.29441 14. RY*( 4) P 1 0.00000 0.29441 15. RY*( 5) P 1 0.00000 0.28760 16. RY*( 6) P 1 0.00000 0.46842 17. RY*( 7) P 1 0.00000 0.64042 18. RY*( 8) P 1 0.00000 0.64042 19. RY*( 9) P 1 0.00000 3.47348 20. RY*( 1) H 2 0.00341 0.80809 21. RY*( 2) H 2 0.00005 2.10794 22. RY*( 3) H 2 0.00003 2.09322 23. RY*( 4) H 2 0.00001 2.66857 24. RY*( 1) H 3 0.00666 0.87276 25. RY*( 2) H 3 0.00002 2.12363 26. RY*( 3) H 3 0.00002 2.12363 27. RY*( 4) H 3 0.00000 2.67389 28. RY*( 1) H 4 0.00666 0.87276 29. RY*( 2) H 4 0.00002 2.12363 30. RY*( 3) H 4 0.00002 2.12363 31. RY*( 4) H 4 0.00000 2.67386 32. RY*( 1) H 5 0.00341 0.80809 33. RY*( 2) H 5 0.00005 2.10794 34. RY*( 3) H 5 0.00002 2.23605 35. RY*( 4) H 5 0.00001 2.52573 36. RY*( 1) H 6 0.00341 0.80809 37. RY*( 2) H 6 0.00005 2.10794 38. RY*( 3) H 6 0.00002 2.23605 39. RY*( 4) H 6 0.00001 2.52573 40. BD*( 1) P 1 - H 2 0.08235 0.26975 41. BD*( 1) P 1 - H 3 0.21554 0.40684 42(g),24(g),40(g),43(g) 44(g),16(g),27(g) 42. BD*( 1) P 1 - H 4 0.21555 0.40682 41(g),28(g),40(g),43(g) 44(g),16(g),31(g) 43. BD*( 1) P 1 - H 5 0.08235 0.26975 44. BD*( 1) P 1 - H 6 0.08235 0.26975 ------------------------------- Total Lewis 19.29793 ( 96.4897%) Valence non-Lewis 0.67813 ( 3.3907%) Rydberg non-Lewis 0.02394 ( 0.1197%) ------------------------------- Total unit 1 20.00000 (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 --- -0.1062 -0.0436 0.0042 4.0042 4.6535 13.4890 Low frequencies --- 498.0125 498.0125 1206.9247 Diagonal vibrational polarizability: 5.1545510 5.1544124 11.4706120 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 E E A1 Frequencies -- 498.0125 498.0125 1206.9247 Red. masses -- 1.0236 1.0236 1.1103 Frc consts -- 0.1496 0.1496 0.9529 IR Inten -- 12.2600 12.2587 244.5184 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.06 2 1 0.79 0.00 0.00 0.00 0.08 0.00 0.00 0.00 -0.58 3 1 -0.18 0.00 0.00 0.00 0.18 0.00 0.00 0.00 -0.04 4 1 -0.18 0.00 0.00 0.00 0.18 0.00 0.00 0.00 -0.04 5 1 0.14 0.38 0.00 -0.38 -0.57 0.00 0.00 0.00 -0.58 6 1 0.14 -0.38 0.00 0.38 -0.57 0.00 0.00 0.00 -0.58 4 5 6 E E E Frequencies -- 1272.9409 1272.9428 1469.9724 Red. masses -- 1.0946 1.0946 1.0078 Frc consts -- 1.0450 1.0450 1.2831 IR Inten -- 188.5823 188.5860 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.05 0.00 0.05 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 -0.18 0.00 0.00 0.00 0.00 0.63 3 1 0.00 -0.69 0.00 -0.69 0.00 0.00 0.00 0.45 0.00 4 1 0.00 -0.69 0.00 -0.69 0.00 0.00 0.00 -0.45 0.00 5 1 -0.07 -0.13 0.00 -0.05 -0.07 0.00 0.00 0.00 -0.31 6 1 0.07 -0.13 0.00 -0.05 0.07 0.00 0.00 0.00 -0.31 7 8 9 E A1 A1 Frequencies -- 1469.9725 1847.9165 1940.9495 Red. masses -- 1.0078 1.0078 1.0532 Frc consts -- 1.2831 2.0277 2.3377 IR Inten -- 0.0000 0.0007 973.3819 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.07 3 1 -0.45 0.00 0.00 0.00 0.00 0.64 0.00 0.00 -0.70 4 1 0.45 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 -0.70 5 1 0.00 0.00 -0.54 -0.21 0.12 0.00 0.00 0.00 0.07 6 1 0.00 0.00 0.54 0.21 0.12 0.00 0.00 0.00 0.07 10 11 12 A1 E E Frequencies -- 2296.2926 2301.9849 2301.9857 Red. masses -- 1.0078 1.0506 1.0506 Frc consts -- 3.1310 3.2801 3.2801 IR Inten -- 0.0000 136.3237 136.3124 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 -0.04 0.00 0.04 0.00 0.00 2 1 0.00 0.52 0.00 0.00 0.81 0.00 -0.04 0.00 0.00 3 1 0.00 0.00 0.30 0.00 -0.06 0.00 0.06 0.00 0.00 4 1 0.00 0.00 -0.30 0.00 -0.06 0.00 0.06 0.00 0.00 5 1 0.45 -0.26 0.00 -0.33 0.24 0.00 -0.62 0.33 0.00 6 1 -0.45 -0.26 0.00 0.33 0.24 0.00 -0.62 -0.33 0.00 ------------------- - 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 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 36.01289 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.17780 27.00256 27.00256 X 0.00000 -0.31623 0.94868 Y 0.00000 0.94868 0.31623 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.90543 3.20761 3.20761 Rotational constants (GHZ): 81.37601 66.83592 66.83592 Zero-point vibrational energy 109924.3 (Joules/Mol) 26.27254 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 716.53 716.53 1736.49 1831.48 1831.48 (Kelvin) 2114.96 2114.96 2658.74 2792.59 3303.85 3312.04 3312.04 Zero-point correction= 0.041868 (Hartree/Particle) Thermal correction to Energy= 0.045206 Thermal correction to Enthalpy= 0.046151 Thermal correction to Gibbs Free Energy= 0.020787 Sum of electronic and zero-point Energies= -344.213043 Sum of electronic and thermal Energies= -344.209704 Sum of electronic and thermal Enthalpies= -344.208760 Sum of electronic and thermal Free Energies= -344.234123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 28.367 9.208 53.382 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.674 Rotational 0.889 2.981 15.249 Vibrational 26.590 3.246 1.460 Vibration 1 0.853 1.254 0.663 Vibration 2 0.853 1.254 0.663 Q Log10(Q) Ln(Q) Total Bot 0.274576D-09 -9.561337 -22.015792 Total V=0 0.497215D+10 9.696544 22.327117 Vib (Bot) 0.673645D-19 -19.171569 -44.144168 Vib (Bot) 1 0.330600D+00 -0.480697 -1.106847 Vib (Bot) 2 0.330600D+00 -0.480697 -1.106847 Vib (V=0) 0.121987D+01 0.086312 0.198742 Vib (V=0) 1 0.109941D+01 0.041161 0.094777 Vib (V=0) 2 0.109941D+01 0.041161 0.094777 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.849458D+07 6.929142 15.954939 Rotational 0.479832D+03 2.681089 6.173437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000011702 2 1 0.000000000 -0.000008201 -0.000001547 3 1 0.000000000 0.000000000 -0.000004715 4 1 0.000000000 0.000000000 -0.000002346 5 1 0.000007102 0.000004100 -0.000001547 6 1 -0.000007102 0.000004100 -0.000001547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011702 RMS 0.000004556 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008201 RMS 0.000003191 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. ITU= 0 Eigenvalues --- 0.02165 0.02225 0.02988 0.07155 0.07901 Eigenvalues --- 0.10789 0.13024 0.13085 0.13817 0.19545 Eigenvalues --- 0.19762 0.20111 Angle between quadratic step and forces= 34.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70836 -0.00001 0.00000 -0.00005 -0.00005 2.70831 R2 2.80978 0.00000 0.00000 0.00005 0.00005 2.80983 R3 2.80984 0.00000 0.00000 -0.00001 -0.00001 2.80983 R4 2.70836 -0.00001 0.00000 -0.00005 -0.00005 2.70831 R5 2.70836 -0.00001 0.00000 -0.00005 -0.00005 2.70831 A1 1.57081 0.00000 0.00000 -0.00001 -0.00001 1.57080 A2 1.57078 0.00000 0.00000 0.00001 0.00001 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57081 0.00000 0.00000 -0.00001 -0.00001 1.57080 A6 1.57081 0.00000 0.00000 -0.00001 -0.00001 1.57080 A7 1.57078 0.00000 0.00000 0.00001 0.00001 1.57080 A8 1.57078 0.00000 0.00000 0.00001 0.00001 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57082 0.00000 0.00000 -0.00002 -0.00002 1.57080 D2 -1.57082 0.00000 0.00000 0.00002 0.00002 -1.57080 D3 -1.57077 0.00000 0.00000 -0.00002 -0.00002 -1.57080 D4 1.57077 0.00000 0.00000 0.00002 0.00002 1.57080 D5 3.14155 0.00000 0.00000 0.00005 0.00005 3.14159 D6 -1.57082 0.00000 0.00000 0.00002 0.00002 -1.57080 D7 1.57077 0.00000 0.00000 0.00002 0.00002 1.57080 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-7.791519D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4869 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4332 -DE/DX = 0.0 ! ! R5 R(1,6) 1.4332 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0008 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.9992 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0008 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0008 -DE/DX = 0.0 ! ! A7 A(4,1,5) 89.9992 -DE/DX = 0.0 ! ! A8 A(4,1,6) 89.9992 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0013 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0013 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -89.9987 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 89.9987 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 179.9973 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0013 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 89.9987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-117|Freq|RB3LYP|6-31G(d,p)|H5P1|AS11117|13- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||PH5_opt||0,1|P,0.,0.,-0.0165700507|H,0.0000000027,1.4332 01314,-0.0165508271|H,0.,0.,-1.5034430774|H,0.,0.,1.4703353637|H,-1.24 11887481,-0.7166006547,-0.0165508271|H,1.2411887453,-0.7166006594,-0.0 165508271||Version=EM64W-G09RevD.01|State=1-A1|HF=-344.2549105|RMSD=3. 408e-010|RMSF=4.556e-006|ZeroPoint=0.041868|Thermal=0.0452064|Dipole=0 .,0.,-0.0000658|DipoleDeriv=1.0490395,0.,0.,0.,1.0490729,0.,0.,0.,2.03 43747,-0.0023284,0.,0.,0.,-0.3110227,0.0000125,0.,0.0000072,-0.2079996 ,-0.2895188,0.,0.,0.,-0.2895134,-0.0000094,0.,0.0000046,-0.7051832,-0. 2895194,0.,0.,0.,-0.2895141,0.0000094,0.,-0.0000046,-0.7052112,-0.2338 428,-0.1336688,-0.0000108,-0.1336633,-0.0795066,-0.0000062,-0.0000062, -0.0000036,-0.207995,-0.2338428,0.1336688,0.0000108,0.1336633,-0.07950 66,-0.0000062,0.0000062,-0.0000036,-0.207995|Polar=22.4655684,0.,22.46 59566,0.,0.,28.9668879|PG=C03V [C3(H1P1H1),3SGV(H1)]|NImag=0||0.421698 22,0.,0.42169308,0.,0.,0.35951670,-0.03141434,0.,0.,0.00787009,0.,-0.1 8297319,-0.00000264,0.,0.19050323,0.,-0.00000171,-0.04082066,0.,0.0000 0204,0.04975016,-0.05005598,0.,0.,0.00506647,0.,0.,0.04498099,0.,-0.05 005599,0.00000005,0.,-0.00911233,-0.02340681,0.,0.04498080,0.,-0.00000 021,-0.11854016,0.,-0.01120937,-0.00563842,0.,0.00000009,0.13937130,-0 .05005738,0.,0.,0.00506638,0.,0.,0.01114416,0.,0.,0.04498247,0.,-0.050 05739,-0.00000005,0.,-0.00911230,0.02340683,0.,0.01114420,0.00000008,0 .,0.04498228,0.,0.00000021,-0.11851402,0.,0.01120978,-0.00563917,0.,-0 .00000008,-0.00391592,0.,-0.00000009,0.13934742,-0.14508437,-0.0656268 5,0.00000229,0.00670556,-0.00168401,0.,-0.00556773,-0.00613964,0.00970 761,-0.00556772,-0.00613959,-0.00970797,0.14484494,-0.06562729,-0.0693 0366,0.00000132,-0.00066833,0.00534744,-0.00000018,-0.00613965,0.00152 171,0.00560469,-0.00613960,0.00152166,-0.00560490,0.07908247,0.0535283 7,0.00000148,0.00000086,-0.04082079,0.00000015,0.00000009,0.00117404,0 .02027084,0.01170339,-0.00563841,-0.02027086,-0.01170340,-0.00563916,- 0.00000177,-0.00000102,0.04975016,-0.14508437,0.06562685,-0.00000229,0 .00670556,0.00168401,0.,-0.00556773,0.00613964,-0.00970761,-0.00556772 ,0.00613959,0.00970797,0.00466837,-0.00050784,0.00000015,0.14484494,0. 06562729,-0.06930366,0.00000132,0.00066833,0.00534744,-0.00000018,0.00 613965,0.00152171,0.00560469,0.00613960,0.00152166,-0.00560490,0.00050 784,0.00738463,0.00000008,-0.07908247,0.05352837,-0.00000148,0.0000008 6,-0.04082079,-0.00000015,0.00000009,0.00117404,-0.02027084,0.01170339 ,-0.00563841,0.02027086,-0.01170340,-0.00563916,-0.00000015,0.00000008 ,0.00117404,0.00000177,-0.00000102,0.04975016||0.,0.,-0.00001170,0.,0. 00000820,0.00000155,0.,0.,0.00000471,0.,0.,0.00000235,-0.00000710,-0.0 0000410,0.00000155,0.00000710,-0.00000410,0.00000155|||@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 13:47:14 2018.