Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102205/Gau-17380.inp" -scrdir="/home/scan-user-1/run/102205/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17381. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8293321.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- P(CH3)4 Optimisationtd ---------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 0. 0. 1.81643 H -0.89012 -0.51391 2.18914 H 0.89012 -0.51391 2.18914 H 0. 1.02782 2.18914 C 0. -1.71254 -0.60548 H -0.89012 -2.23524 -0.24519 H 0. -1.72133 -1.69875 H 0.89012 -2.23524 -0.24519 C -1.48311 0.85627 -0.60548 H -1.49072 1.88849 -0.24519 H -1.49072 0.86067 -1.69875 H -2.38084 0.34676 -0.24519 C 1.48311 0.85627 -0.60548 H 1.49072 0.86067 -1.69875 H 1.49072 1.88849 -0.24519 H 2.38084 0.34676 -0.24519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 estimate D2E/DX2 ! ! R2 R(1,6) 1.8164 estimate D2E/DX2 ! ! R3 R(1,10) 1.8164 estimate D2E/DX2 ! ! R4 R(1,14) 1.8164 estimate D2E/DX2 ! ! R5 R(2,3) 1.0933 estimate D2E/DX2 ! ! R6 R(2,4) 1.0933 estimate D2E/DX2 ! ! R7 R(2,5) 1.0933 estimate D2E/DX2 ! ! R8 R(6,7) 1.0933 estimate D2E/DX2 ! ! R9 R(6,8) 1.0933 estimate D2E/DX2 ! ! R10 R(6,9) 1.0933 estimate D2E/DX2 ! ! R11 R(10,11) 1.0933 estimate D2E/DX2 ! ! R12 R(10,12) 1.0933 estimate D2E/DX2 ! ! R13 R(10,13) 1.0933 estimate D2E/DX2 ! ! R14 R(14,15) 1.0933 estimate D2E/DX2 ! ! R15 R(14,16) 1.0933 estimate D2E/DX2 ! ! R16 R(14,17) 1.0933 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.9319 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.9319 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.9319 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.0067 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.0067 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.0067 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.9319 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.9319 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.9319 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.0067 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.0067 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.0067 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.9319 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.9319 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.9319 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.0067 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.0067 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.0067 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.9319 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.9319 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.9319 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.0067 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.0067 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.0067 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 60.0 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -180.0 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 180.0 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -60.0 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 60.0 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 60.0 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 180.0 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -60.0 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -60.0 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 60.0 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816426 3 1 0 -0.890118 -0.513910 2.189138 4 1 0 0.890118 -0.513910 2.189138 5 1 0 0.000000 1.027820 2.189138 6 6 0 0.000000 -1.712542 -0.605475 7 1 0 -0.890118 -2.235242 -0.245194 8 1 0 0.000000 -1.721333 -1.698750 9 1 0 0.890118 -2.235242 -0.245194 10 6 0 -1.483105 0.856271 -0.605475 11 1 0 -1.490718 1.888486 -0.245194 12 1 0 -1.490718 0.860666 -1.698750 13 1 0 -2.380836 0.346756 -0.245194 14 6 0 1.483105 0.856271 -0.605475 15 1 0 1.490718 0.860666 -1.698750 16 1 0 1.490718 1.888486 -0.245194 17 1 0 2.380836 0.346756 -0.245194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816426 0.000000 3 H 2.418417 1.093311 0.000000 4 H 2.418417 1.093311 1.780236 0.000000 5 H 2.418417 1.093311 1.780236 1.780236 0.000000 6 C 1.816426 2.966210 3.168421 3.168421 3.914007 7 H 2.418417 3.168421 2.981435 3.472492 4.167236 8 H 2.418417 3.914007 4.167236 4.167236 4.761672 9 H 2.418417 3.168421 3.472492 2.981435 4.167236 10 C 1.816426 2.966210 3.168421 3.914007 3.168421 11 H 2.418417 3.168421 3.472492 4.167236 2.981435 12 H 2.418417 3.914007 4.167236 4.761672 4.167236 13 H 2.418417 3.168421 2.981435 4.167236 3.472492 14 C 1.816426 2.966210 3.914007 3.168421 3.168421 15 H 2.418417 3.914007 4.761672 4.167236 4.167236 16 H 2.418417 3.168421 4.167236 3.472492 2.981435 17 H 2.418417 3.168421 4.167236 2.981435 3.472492 6 7 8 9 10 6 C 0.000000 7 H 1.093311 0.000000 8 H 1.093311 1.780236 0.000000 9 H 1.093311 1.780236 1.780236 0.000000 10 C 2.966210 3.168421 3.168421 3.914007 0.000000 11 H 3.914007 4.167236 4.167236 4.761672 1.093311 12 H 3.168421 3.472492 2.981435 4.167236 1.093311 13 H 3.168421 2.981435 3.472492 4.167236 1.093311 14 C 2.966210 3.914007 3.168421 3.168421 2.966210 15 H 3.168421 4.167236 2.981435 3.472492 3.168421 16 H 3.914007 4.761672 4.167236 4.167236 3.168421 17 H 3.168421 4.167236 3.472492 2.981435 3.914007 11 12 13 14 15 11 H 0.000000 12 H 1.780236 0.000000 13 H 1.780236 1.780236 0.000000 14 C 3.168421 3.168421 3.914007 0.000000 15 H 3.472492 2.981435 4.167236 1.093311 0.000000 16 H 2.981435 3.472492 4.167236 1.093311 1.780236 17 H 4.167236 4.167236 4.761672 1.093311 1.780236 16 17 16 H 0.000000 17 H 1.780236 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048714 -1.048714 1.048714 3 1 0 1.683505 -0.424688 1.683505 4 1 0 0.424688 -1.683505 1.683505 5 1 0 1.683505 -1.683505 0.424688 6 6 0 -1.048714 1.048714 1.048714 7 1 0 -0.424688 1.683505 1.683505 8 1 0 -1.683505 1.683505 0.424688 9 1 0 -1.683505 0.424688 1.683505 10 6 0 1.048714 1.048714 -1.048714 11 1 0 1.683505 0.424688 -1.683505 12 1 0 0.424688 1.683505 -1.683505 13 1 0 1.683505 1.683505 -0.424688 14 6 0 -1.048714 -1.048714 -1.048714 15 1 0 -1.683505 -0.424688 -1.683505 16 1 0 -0.424688 -1.683505 -1.683505 17 1 0 -1.683505 -1.683505 -0.424688 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3088207 3.3088207 3.3088207 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6730307554 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827030377 A.U. after 12 cycles NFock= 12 Conv=0.15D-09 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34286 -10.37612 -10.37612 -10.37612 -10.37612 Alpha occ. eigenvalues -- -6.80827 -4.96982 -4.96982 -4.96982 -0.99273 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73301 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60225 -0.60225 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11006 -0.11006 -0.11006 -0.10153 -0.05101 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03823 -0.03823 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02556 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19720 0.19720 0.19720 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29670 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46741 0.46741 0.46741 0.47404 0.56968 Alpha virt. eigenvalues -- 0.56968 0.57689 0.57689 0.57689 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69736 0.69736 0.69736 Alpha virt. eigenvalues -- 0.71107 0.71619 0.71619 0.71619 0.74108 Alpha virt. eigenvalues -- 0.74108 0.81611 0.81611 0.81611 1.09567 Alpha virt. eigenvalues -- 1.09567 1.09567 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23842 1.30721 1.30721 1.50573 1.50573 Alpha virt. eigenvalues -- 1.50573 1.75106 1.85233 1.85233 1.85233 Alpha virt. eigenvalues -- 1.85331 1.87435 1.87435 1.88009 1.88009 Alpha virt. eigenvalues -- 1.88009 1.93273 1.93273 1.93273 1.96533 Alpha virt. eigenvalues -- 1.96533 1.96533 2.14676 2.14676 2.14676 Alpha virt. eigenvalues -- 2.19100 2.19100 2.19100 2.19400 2.19400 Alpha virt. eigenvalues -- 2.41972 2.47515 2.47515 2.47515 2.61132 Alpha virt. eigenvalues -- 2.61132 2.65363 2.65363 2.65363 2.67384 Alpha virt. eigenvalues -- 2.67384 2.67384 2.95821 3.00648 3.00648 Alpha virt. eigenvalues -- 3.00648 3.22458 3.22458 3.22458 3.24332 Alpha virt. eigenvalues -- 3.24332 3.25158 3.25158 3.25158 3.34970 Alpha virt. eigenvalues -- 4.26248 4.27341 4.27341 4.27341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150772 0.345285 -0.021432 -0.021432 -0.021432 0.345285 2 C 0.345285 5.135735 0.377508 0.377508 0.377508 -0.032262 3 H -0.021432 0.377508 0.484059 -0.016363 -0.016363 -0.001795 4 H -0.021432 0.377508 -0.016363 0.484059 -0.016363 -0.001795 5 H -0.021432 0.377508 -0.016363 -0.016363 0.484059 0.001668 6 C 0.345285 -0.032262 -0.001795 -0.001795 0.001668 5.135735 7 H -0.021432 -0.001795 0.000785 -0.000137 0.000006 0.377508 8 H -0.021432 0.001668 0.000006 0.000006 -0.000029 0.377508 9 H -0.021432 -0.001795 -0.000137 0.000785 0.000006 0.377508 10 C 0.345285 -0.032262 -0.001795 0.001668 -0.001795 -0.032262 11 H -0.021432 -0.001795 -0.000137 0.000006 0.000785 0.001668 12 H -0.021432 0.001668 0.000006 -0.000029 0.000006 -0.001795 13 H -0.021432 -0.001795 0.000785 0.000006 -0.000137 -0.001795 14 C 0.345285 -0.032262 0.001668 -0.001795 -0.001795 -0.032262 15 H -0.021432 0.001668 -0.000029 0.000006 0.000006 -0.001795 16 H -0.021432 -0.001795 0.000006 -0.000137 0.000785 0.001668 17 H -0.021432 -0.001795 0.000006 0.000785 -0.000137 -0.001795 7 8 9 10 11 12 1 P -0.021432 -0.021432 -0.021432 0.345285 -0.021432 -0.021432 2 C -0.001795 0.001668 -0.001795 -0.032262 -0.001795 0.001668 3 H 0.000785 0.000006 -0.000137 -0.001795 -0.000137 0.000006 4 H -0.000137 0.000006 0.000785 0.001668 0.000006 -0.000029 5 H 0.000006 -0.000029 0.000006 -0.001795 0.000785 0.000006 6 C 0.377508 0.377508 0.377508 -0.032262 0.001668 -0.001795 7 H 0.484059 -0.016363 -0.016363 -0.001795 0.000006 -0.000137 8 H -0.016363 0.484059 -0.016363 -0.001795 0.000006 0.000785 9 H -0.016363 -0.016363 0.484059 0.001668 -0.000029 0.000006 10 C -0.001795 -0.001795 0.001668 5.135735 0.377508 0.377508 11 H 0.000006 0.000006 -0.000029 0.377508 0.484059 -0.016363 12 H -0.000137 0.000785 0.000006 0.377508 -0.016363 0.484059 13 H 0.000785 -0.000137 0.000006 0.377508 -0.016363 -0.016363 14 C 0.001668 -0.001795 -0.001795 -0.032262 -0.001795 -0.001795 15 H 0.000006 0.000785 -0.000137 -0.001795 -0.000137 0.000785 16 H -0.000029 0.000006 0.000006 -0.001795 0.000785 -0.000137 17 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 13 14 15 16 17 1 P -0.021432 0.345285 -0.021432 -0.021432 -0.021432 2 C -0.001795 -0.032262 0.001668 -0.001795 -0.001795 3 H 0.000785 0.001668 -0.000029 0.000006 0.000006 4 H 0.000006 -0.001795 0.000006 -0.000137 0.000785 5 H -0.000137 -0.001795 0.000006 0.000785 -0.000137 6 C -0.001795 -0.032262 -0.001795 0.001668 -0.001795 7 H 0.000785 0.001668 0.000006 -0.000029 0.000006 8 H -0.000137 -0.001795 0.000785 0.000006 -0.000137 9 H 0.000006 -0.001795 -0.000137 0.000006 0.000785 10 C 0.377508 -0.032262 -0.001795 -0.001795 0.001668 11 H -0.016363 -0.001795 -0.000137 0.000785 0.000006 12 H -0.016363 -0.001795 0.000785 -0.000137 0.000006 13 H 0.484059 0.001668 0.000006 0.000006 -0.000029 14 C 0.001668 5.135735 0.377508 0.377508 0.377508 15 H 0.000006 0.377508 0.484059 -0.016363 -0.016363 16 H 0.000006 0.377508 -0.016363 0.484059 -0.016363 17 H -0.000029 0.377508 -0.016363 -0.016363 0.484059 Mulliken charges: 1 1 P 0.725270 2 C -0.510992 3 H 0.193225 4 H 0.193225 5 H 0.193225 6 C -0.510992 7 H 0.193225 8 H 0.193225 9 H 0.193225 10 C -0.510992 11 H 0.193225 12 H 0.193225 13 H 0.193225 14 C -0.510992 15 H 0.193225 16 H 0.193225 17 H 0.193225 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725270 2 C 0.068682 6 C 0.068682 10 C 0.068682 14 C 0.068682 Electronic spatial extent (au): = 603.1417 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2630 YY= -31.2630 ZZ= -31.2630 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.9877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8615 YYYY= -246.8615 ZZZZ= -246.8615 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3973 XXZZ= -74.3973 YYZZ= -74.3973 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626730307554D+02 E-N=-1.693562729989D+03 KE= 4.978535781838D+02 Symmetry A KE= 2.853338316283D+02 Symmetry B1 KE= 7.083991551851D+01 Symmetry B2 KE= 7.083991551851D+01 Symmetry B3 KE= 7.083991551851D+01 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 0.000000000 2 6 0.000000000 0.000000000 0.000006235 3 1 0.000010946 0.000006320 -0.000010854 4 1 -0.000010946 0.000006320 -0.000010854 5 1 0.000000000 -0.000012640 -0.000010854 6 6 0.000000000 -0.000005878 -0.000002078 7 1 0.000010946 0.000012340 -0.000002340 8 1 0.000000000 0.000006020 0.000015535 9 1 -0.000010946 0.000012340 -0.000002340 10 6 -0.000005091 0.000002939 -0.000002078 11 1 0.000005214 -0.000015650 -0.000002340 12 1 0.000005214 -0.000003010 0.000015535 13 1 0.000016160 0.000003310 -0.000002340 14 6 0.000005091 0.000002939 -0.000002078 15 1 -0.000005214 -0.000003010 0.000015535 16 1 -0.000005214 -0.000015650 -0.000002340 17 1 -0.000016160 0.000003310 -0.000002340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016160 RMS 0.000008268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026327 RMS 0.000008945 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00947 0.00947 0.00947 0.00947 0.05320 Eigenvalues --- 0.05320 0.05320 0.06101 0.06101 0.06101 Eigenvalues --- 0.06101 0.06101 0.06101 0.06101 0.06101 Eigenvalues --- 0.14692 0.14692 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24864 Eigenvalues --- 0.24864 0.24864 0.24864 0.34433 0.34433 Eigenvalues --- 0.34433 0.34433 0.34433 0.34433 0.34433 Eigenvalues --- 0.34433 0.34433 0.34433 0.34433 0.34433 RFO step: Lambda=-2.50827178D-08 EMin= 9.46974237D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007806 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.12D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43255 -0.00003 0.00000 -0.00011 -0.00011 3.43244 R2 3.43255 -0.00003 0.00000 -0.00011 -0.00011 3.43244 R3 3.43255 -0.00003 0.00000 -0.00011 -0.00011 3.43244 R4 3.43255 -0.00003 0.00000 -0.00011 -0.00011 3.43244 R5 2.06606 -0.00002 0.00000 -0.00005 -0.00005 2.06601 R6 2.06606 -0.00002 0.00000 -0.00005 -0.00005 2.06601 R7 2.06606 -0.00002 0.00000 -0.00005 -0.00005 2.06601 R8 2.06606 -0.00002 0.00000 -0.00005 -0.00005 2.06601 R9 2.06606 -0.00002 0.00000 -0.00005 -0.00005 2.06601 R10 2.06606 -0.00002 0.00000 -0.00005 -0.00005 2.06601 R11 2.06606 -0.00002 0.00000 -0.00005 -0.00005 2.06601 R12 2.06606 -0.00002 0.00000 -0.00005 -0.00005 2.06601 R13 2.06606 -0.00002 0.00000 -0.00005 -0.00005 2.06601 R14 2.06606 -0.00002 0.00000 -0.00005 -0.00005 2.06601 R15 2.06606 -0.00002 0.00000 -0.00005 -0.00005 2.06601 R16 2.06606 -0.00002 0.00000 -0.00005 -0.00005 2.06601 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91867 -0.00001 0.00000 -0.00004 -0.00004 1.91864 A8 1.91867 -0.00001 0.00000 -0.00004 -0.00004 1.91864 A9 1.91867 -0.00001 0.00000 -0.00004 -0.00004 1.91864 A10 1.90253 0.00001 0.00000 0.00004 0.00004 1.90256 A11 1.90253 0.00001 0.00000 0.00004 0.00004 1.90256 A12 1.90253 0.00001 0.00000 0.00004 0.00004 1.90256 A13 1.91867 -0.00001 0.00000 -0.00004 -0.00004 1.91864 A14 1.91867 -0.00001 0.00000 -0.00004 -0.00004 1.91864 A15 1.91867 -0.00001 0.00000 -0.00004 -0.00004 1.91864 A16 1.90253 0.00001 0.00000 0.00004 0.00004 1.90256 A17 1.90253 0.00001 0.00000 0.00004 0.00004 1.90256 A18 1.90253 0.00001 0.00000 0.00004 0.00004 1.90256 A19 1.91867 -0.00001 0.00000 -0.00004 -0.00004 1.91864 A20 1.91867 -0.00001 0.00000 -0.00004 -0.00004 1.91864 A21 1.91867 -0.00001 0.00000 -0.00004 -0.00004 1.91864 A22 1.90253 0.00001 0.00000 0.00004 0.00004 1.90256 A23 1.90253 0.00001 0.00000 0.00004 0.00004 1.90256 A24 1.90253 0.00001 0.00000 0.00004 0.00004 1.90256 A25 1.91867 -0.00001 0.00000 -0.00004 -0.00004 1.91864 A26 1.91867 -0.00001 0.00000 -0.00004 -0.00004 1.91864 A27 1.91867 -0.00001 0.00000 -0.00004 -0.00004 1.91864 A28 1.90253 0.00001 0.00000 0.00004 0.00004 1.90256 A29 1.90253 0.00001 0.00000 0.00004 0.00004 1.90256 A30 1.90253 0.00001 0.00000 0.00004 0.00004 1.90256 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.000194 0.000060 NO RMS Displacement 0.000078 0.000040 NO Predicted change in Energy=-1.254136D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.816369 3 1 0 -0.890111 -0.513906 2.189035 4 1 0 0.890111 -0.513906 2.189035 5 1 0 0.000000 1.027811 2.189035 6 6 0 0.000000 -1.712490 -0.605456 7 1 0 -0.890111 -2.235144 -0.245164 8 1 0 0.000000 -1.721239 -1.698708 9 1 0 0.890111 -2.235144 -0.245164 10 6 0 -1.483059 0.856245 -0.605456 11 1 0 -1.490636 1.888431 -0.245164 12 1 0 -1.490636 0.860619 -1.698708 13 1 0 -2.380747 0.346714 -0.245164 14 6 0 1.483059 0.856245 -0.605456 15 1 0 1.490636 0.860619 -1.698708 16 1 0 1.490636 1.888431 -0.245164 17 1 0 2.380747 0.346714 -0.245164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816369 0.000000 3 H 2.418320 1.093287 0.000000 4 H 2.418320 1.093287 1.780221 0.000000 5 H 2.418320 1.093287 1.780221 1.780221 0.000000 6 C 1.816369 2.966119 3.168294 3.168294 3.913877 7 H 2.418320 3.168294 2.981273 3.472344 4.167073 8 H 2.418320 3.913877 4.167073 4.167073 4.761494 9 H 2.418320 3.168294 3.472344 2.981273 4.167073 10 C 1.816369 2.966119 3.168294 3.913877 3.168294 11 H 2.418320 3.168294 3.472344 4.167073 2.981273 12 H 2.418320 3.913877 4.167073 4.761494 4.167073 13 H 2.418320 3.168294 2.981273 4.167073 3.472344 14 C 1.816369 2.966119 3.913877 3.168294 3.168294 15 H 2.418320 3.913877 4.761494 4.167073 4.167073 16 H 2.418320 3.168294 4.167073 3.472344 2.981273 17 H 2.418320 3.168294 4.167073 2.981273 3.472344 6 7 8 9 10 6 C 0.000000 7 H 1.093287 0.000000 8 H 1.093287 1.780221 0.000000 9 H 1.093287 1.780221 1.780221 0.000000 10 C 2.966119 3.168294 3.168294 3.913877 0.000000 11 H 3.913877 4.167073 4.167073 4.761494 1.093287 12 H 3.168294 3.472344 2.981273 4.167073 1.093287 13 H 3.168294 2.981273 3.472344 4.167073 1.093287 14 C 2.966119 3.913877 3.168294 3.168294 2.966119 15 H 3.168294 4.167073 2.981273 3.472344 3.168294 16 H 3.913877 4.761494 4.167073 4.167073 3.168294 17 H 3.168294 4.167073 3.472344 2.981273 3.913877 11 12 13 14 15 11 H 0.000000 12 H 1.780221 0.000000 13 H 1.780221 1.780221 0.000000 14 C 3.168294 3.168294 3.913877 0.000000 15 H 3.472344 2.981273 4.167073 1.093287 0.000000 16 H 2.981273 3.472344 4.167073 1.093287 1.780221 17 H 4.167073 4.167073 4.761494 1.093287 1.780221 16 17 16 H 0.000000 17 H 1.780221 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048681 1.048681 1.048681 3 1 0 0.424636 1.683442 1.683442 4 1 0 1.683442 0.424636 1.683442 5 1 0 1.683442 1.683442 0.424636 6 6 0 -1.048681 -1.048681 1.048681 7 1 0 -1.683442 -0.424636 1.683442 8 1 0 -1.683442 -1.683442 0.424636 9 1 0 -0.424636 -1.683442 1.683442 10 6 0 -1.048681 1.048681 -1.048681 11 1 0 -0.424636 1.683442 -1.683442 12 1 0 -1.683442 0.424636 -1.683442 13 1 0 -1.683442 1.683442 -0.424636 14 6 0 1.048681 -1.048681 -1.048681 15 1 0 0.424636 -1.683442 -1.683442 16 1 0 1.683442 -0.424636 -1.683442 17 1 0 1.683442 -1.683442 -0.424636 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090434 3.3090434 3.3090434 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6814482141 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 0.000000 -0.707107 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T1) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) Keep R1 ints in memory in symmetry-blocked form, NReq=59284081. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827030389 A.U. after 6 cycles NFock= 6 Conv=0.39D-09 -V/T= 2.0060 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 0.000000000 2 6 0.000000000 0.000000000 -0.000000361 3 1 0.000000176 0.000000101 0.000000268 4 1 -0.000000176 0.000000101 0.000000268 5 1 0.000000000 -0.000000203 0.000000268 6 6 0.000000000 0.000000340 0.000000120 7 1 0.000000176 -0.000000219 -0.000000185 8 1 0.000000000 -0.000000321 0.000000102 9 1 -0.000000176 -0.000000219 -0.000000185 10 6 0.000000295 -0.000000170 0.000000120 11 1 -0.000000278 -0.000000043 -0.000000185 12 1 -0.000000278 0.000000160 0.000000102 13 1 -0.000000102 0.000000262 -0.000000185 14 6 -0.000000295 -0.000000170 0.000000120 15 1 0.000000278 0.000000160 0.000000102 16 1 0.000000278 -0.000000043 -0.000000185 17 1 0.000000102 0.000000262 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000361 RMS 0.000000192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000207 Search for a local minimum. Step number 2 out of a maximum of 92 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 1 2 DE= -1.23D-08 DEPred=-1.25D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 3.22D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00947 0.00947 0.00947 0.00947 0.05320 Eigenvalues --- 0.05320 0.05320 0.06102 0.06102 0.06102 Eigenvalues --- 0.06102 0.06102 0.06102 0.06102 0.06102 Eigenvalues --- 0.14692 0.14692 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16310 0.24864 Eigenvalues --- 0.24864 0.24864 0.25059 0.34094 0.34433 Eigenvalues --- 0.34433 0.34433 0.34433 0.34433 0.34433 Eigenvalues --- 0.34433 0.34433 0.34433 0.34433 0.34433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98304 0.01696 Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.50D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R2 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R3 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R4 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R5 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R6 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R7 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R8 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R15 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R16 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A8 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A9 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A10 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A11 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A12 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A13 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A14 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A15 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A16 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A17 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A18 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A19 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A20 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A21 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A22 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A23 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A24 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A25 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A26 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A27 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A28 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A29 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A30 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000006 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-9.624624D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8164 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8164 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8164 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8164 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0933 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0933 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0933 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4712 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4712 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9297 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.9297 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.9297 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0088 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.0088 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.0088 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.9297 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.9297 -DE/DX = 0.0 ! ! A15 A(1,6,9) 109.9297 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.0088 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0088 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.0088 -DE/DX = 0.0 ! ! A19 A(1,10,11) 109.9297 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.9297 -DE/DX = 0.0 ! ! A21 A(1,10,13) 109.9297 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0088 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.0088 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.0088 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.9297 -DE/DX = 0.0 ! ! A26 A(1,14,16) 109.9297 -DE/DX = 0.0 ! ! A27 A(1,14,17) 109.9297 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.0088 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.0088 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.0088 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 60.0 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 180.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -60.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.0 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 60.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 180.0 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 180.0 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 60.0 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 180.0 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -60.0 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 60.0 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 60.0 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 180.0 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -60.0 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -60.0 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 60.0 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 180.0 -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 0.000000 2 6 0 0.000000 0.000000 1.816369 3 1 0 -0.890111 -0.513906 2.189035 4 1 0 0.890111 -0.513906 2.189035 5 1 0 0.000000 1.027811 2.189035 6 6 0 0.000000 -1.712490 -0.605456 7 1 0 -0.890111 -2.235144 -0.245164 8 1 0 0.000000 -1.721239 -1.698708 9 1 0 0.890111 -2.235144 -0.245164 10 6 0 -1.483059 0.856245 -0.605456 11 1 0 -1.490636 1.888431 -0.245164 12 1 0 -1.490636 0.860619 -1.698708 13 1 0 -2.380747 0.346714 -0.245164 14 6 0 1.483059 0.856245 -0.605456 15 1 0 1.490636 0.860619 -1.698708 16 1 0 1.490636 1.888431 -0.245164 17 1 0 2.380747 0.346714 -0.245164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816369 0.000000 3 H 2.418320 1.093287 0.000000 4 H 2.418320 1.093287 1.780221 0.000000 5 H 2.418320 1.093287 1.780221 1.780221 0.000000 6 C 1.816369 2.966119 3.168294 3.168294 3.913877 7 H 2.418320 3.168294 2.981273 3.472344 4.167073 8 H 2.418320 3.913877 4.167073 4.167073 4.761494 9 H 2.418320 3.168294 3.472344 2.981273 4.167073 10 C 1.816369 2.966119 3.168294 3.913877 3.168294 11 H 2.418320 3.168294 3.472344 4.167073 2.981273 12 H 2.418320 3.913877 4.167073 4.761494 4.167073 13 H 2.418320 3.168294 2.981273 4.167073 3.472344 14 C 1.816369 2.966119 3.913877 3.168294 3.168294 15 H 2.418320 3.913877 4.761494 4.167073 4.167073 16 H 2.418320 3.168294 4.167073 3.472344 2.981273 17 H 2.418320 3.168294 4.167073 2.981273 3.472344 6 7 8 9 10 6 C 0.000000 7 H 1.093287 0.000000 8 H 1.093287 1.780221 0.000000 9 H 1.093287 1.780221 1.780221 0.000000 10 C 2.966119 3.168294 3.168294 3.913877 0.000000 11 H 3.913877 4.167073 4.167073 4.761494 1.093287 12 H 3.168294 3.472344 2.981273 4.167073 1.093287 13 H 3.168294 2.981273 3.472344 4.167073 1.093287 14 C 2.966119 3.913877 3.168294 3.168294 2.966119 15 H 3.168294 4.167073 2.981273 3.472344 3.168294 16 H 3.913877 4.761494 4.167073 4.167073 3.168294 17 H 3.168294 4.167073 3.472344 2.981273 3.913877 11 12 13 14 15 11 H 0.000000 12 H 1.780221 0.000000 13 H 1.780221 1.780221 0.000000 14 C 3.168294 3.168294 3.913877 0.000000 15 H 3.472344 2.981273 4.167073 1.093287 0.000000 16 H 2.981273 3.472344 4.167073 1.093287 1.780221 17 H 4.167073 4.167073 4.761494 1.093287 1.780221 16 17 16 H 0.000000 17 H 1.780221 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 1.048681 1.048681 1.048681 3 1 0 0.424636 1.683442 1.683442 4 1 0 1.683442 0.424636 1.683442 5 1 0 1.683442 1.683442 0.424636 6 6 0 -1.048681 -1.048681 1.048681 7 1 0 -1.683442 -0.424636 1.683442 8 1 0 -1.683442 -1.683442 0.424636 9 1 0 -0.424636 -1.683442 1.683442 10 6 0 -1.048681 1.048681 -1.048681 11 1 0 -0.424636 1.683442 -1.683442 12 1 0 -1.683442 0.424636 -1.683442 13 1 0 -1.683442 1.683442 -0.424636 14 6 0 1.048681 -1.048681 -1.048681 15 1 0 0.424636 -1.683442 -1.683442 16 1 0 1.683442 -0.424636 -1.683442 17 1 0 1.683442 -1.683442 -0.424636 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3090434 3.3090434 3.3090434 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34285 -10.37611 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99276 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89086 -0.73301 -0.63375 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11005 -0.11005 -0.11005 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19721 0.19721 0.19721 0.24760 Alpha virt. eigenvalues -- 0.24760 0.29671 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46739 0.46739 0.46739 0.47405 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57690 0.57690 0.57690 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71622 0.71622 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81616 0.81616 0.81616 1.09570 Alpha virt. eigenvalues -- 1.09570 1.09570 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23839 1.30723 1.30723 1.50576 1.50576 Alpha virt. eigenvalues -- 1.50576 1.75111 1.85233 1.85233 1.85233 Alpha virt. eigenvalues -- 1.85330 1.87436 1.87436 1.88009 1.88009 Alpha virt. eigenvalues -- 1.88009 1.93275 1.93275 1.93275 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14680 2.14680 2.14680 Alpha virt. eigenvalues -- 2.19107 2.19107 2.19107 2.19407 2.19407 Alpha virt. eigenvalues -- 2.41970 2.47514 2.47514 2.47514 2.61137 Alpha virt. eigenvalues -- 2.61137 2.65368 2.65368 2.65368 2.67390 Alpha virt. eigenvalues -- 2.67390 2.67390 2.95830 3.00656 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22461 3.22461 3.22461 3.24336 Alpha virt. eigenvalues -- 3.24336 3.25160 3.25160 3.25160 3.34972 Alpha virt. eigenvalues -- 4.26249 4.27343 4.27343 4.27343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150843 0.345294 -0.021435 -0.021435 -0.021435 0.345294 2 C 0.345294 5.135714 0.377513 0.377513 0.377513 -0.032269 3 H -0.021435 0.377513 0.484053 -0.016361 -0.016361 -0.001795 4 H -0.021435 0.377513 -0.016361 0.484053 -0.016361 -0.001795 5 H -0.021435 0.377513 -0.016361 -0.016361 0.484053 0.001668 6 C 0.345294 -0.032269 -0.001795 -0.001795 0.001668 5.135714 7 H -0.021435 -0.001795 0.000785 -0.000137 0.000006 0.377513 8 H -0.021435 0.001668 0.000006 0.000006 -0.000029 0.377513 9 H -0.021435 -0.001795 -0.000137 0.000785 0.000006 0.377513 10 C 0.345294 -0.032269 -0.001795 0.001668 -0.001795 -0.032269 11 H -0.021435 -0.001795 -0.000137 0.000006 0.000785 0.001668 12 H -0.021435 0.001668 0.000006 -0.000029 0.000006 -0.001795 13 H -0.021435 -0.001795 0.000785 0.000006 -0.000137 -0.001795 14 C 0.345294 -0.032269 0.001668 -0.001795 -0.001795 -0.032269 15 H -0.021435 0.001668 -0.000029 0.000006 0.000006 -0.001795 16 H -0.021435 -0.001795 0.000006 -0.000137 0.000785 0.001668 17 H -0.021435 -0.001795 0.000006 0.000785 -0.000137 -0.001795 7 8 9 10 11 12 1 P -0.021435 -0.021435 -0.021435 0.345294 -0.021435 -0.021435 2 C -0.001795 0.001668 -0.001795 -0.032269 -0.001795 0.001668 3 H 0.000785 0.000006 -0.000137 -0.001795 -0.000137 0.000006 4 H -0.000137 0.000006 0.000785 0.001668 0.000006 -0.000029 5 H 0.000006 -0.000029 0.000006 -0.001795 0.000785 0.000006 6 C 0.377513 0.377513 0.377513 -0.032269 0.001668 -0.001795 7 H 0.484053 -0.016361 -0.016361 -0.001795 0.000006 -0.000137 8 H -0.016361 0.484053 -0.016361 -0.001795 0.000006 0.000785 9 H -0.016361 -0.016361 0.484053 0.001668 -0.000029 0.000006 10 C -0.001795 -0.001795 0.001668 5.135714 0.377513 0.377513 11 H 0.000006 0.000006 -0.000029 0.377513 0.484053 -0.016361 12 H -0.000137 0.000785 0.000006 0.377513 -0.016361 0.484053 13 H 0.000785 -0.000137 0.000006 0.377513 -0.016361 -0.016361 14 C 0.001668 -0.001795 -0.001795 -0.032269 -0.001795 -0.001795 15 H 0.000006 0.000785 -0.000137 -0.001795 -0.000137 0.000785 16 H -0.000029 0.000006 0.000006 -0.001795 0.000785 -0.000137 17 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 13 14 15 16 17 1 P -0.021435 0.345294 -0.021435 -0.021435 -0.021435 2 C -0.001795 -0.032269 0.001668 -0.001795 -0.001795 3 H 0.000785 0.001668 -0.000029 0.000006 0.000006 4 H 0.000006 -0.001795 0.000006 -0.000137 0.000785 5 H -0.000137 -0.001795 0.000006 0.000785 -0.000137 6 C -0.001795 -0.032269 -0.001795 0.001668 -0.001795 7 H 0.000785 0.001668 0.000006 -0.000029 0.000006 8 H -0.000137 -0.001795 0.000785 0.000006 -0.000137 9 H 0.000006 -0.001795 -0.000137 0.000006 0.000785 10 C 0.377513 -0.032269 -0.001795 -0.001795 0.001668 11 H -0.016361 -0.001795 -0.000137 0.000785 0.000006 12 H -0.016361 -0.001795 0.000785 -0.000137 0.000006 13 H 0.484053 0.001668 0.000006 0.000006 -0.000029 14 C 0.001668 5.135714 0.377513 0.377513 0.377513 15 H 0.000006 0.377513 0.484053 -0.016361 -0.016361 16 H 0.000006 0.377513 -0.016361 0.484053 -0.016361 17 H -0.000029 0.377513 -0.016361 -0.016361 0.484053 Mulliken charges: 1 1 P 0.725203 2 C -0.510975 3 H 0.193225 4 H 0.193225 5 H 0.193225 6 C -0.510975 7 H 0.193225 8 H 0.193225 9 H 0.193225 10 C -0.510975 11 H 0.193225 12 H 0.193225 13 H 0.193225 14 C -0.510975 15 H 0.193225 16 H 0.193225 17 H 0.193225 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725203 2 C 0.068699 6 C 0.068699 10 C 0.068699 14 C 0.068699 Electronic spatial extent (au): = 603.1054 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2635 YY= -31.2635 ZZ= -31.2635 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 1.9857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8479 YYYY= -246.8479 ZZZZ= -246.8479 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3949 XXZZ= -74.3949 YYZZ= -74.3949 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626814482141D+02 E-N=-1.693579974939D+03 KE= 4.978543033185D+02 Symmetry A KE= 2.853339411363D+02 Symmetry B1 KE= 7.084012072740D+01 Symmetry B2 KE= 7.084012072740D+01 Symmetry B3 KE= 7.084012072740D+01 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\17 -Nov-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9\\P(CH3)4 Optimisationtd\\1,1\P,0.,0.0000000 012,0.0000000006\C,0.,0.0000000061,1.8163694794\H,-0.8901106119,-0.513 9055955,2.1890354122\H,0.890110613,-0.5139055936,2.1890354122\H,-0.000 0000011,1.0278112105,2.189035408\C,0.0000000019,-1.7124895679,-0.60545 64877\H,-0.89011061,-2.2351442448,-0.2451636156\H,0.0000000019,-1.7212 38646,-1.6987081604\H,0.8901106149,-2.2351442428,-0.2451636156\C,-1.48 30594701,0.8562447817,-0.6054564947\H,-1.4906363925,1.8884305236,-0.24 51636268\H,-1.4906363914,0.8606193162,-1.6987081674\H,-2.3807470033,0. 3467137175,-0.2451636226\C,1.4830594682,0.8562447849,-0.6054564947\H,1 .4906363895,0.8606193195,-1.6987081674\H,1.4906363884,1.8884305268,-0. 2451636268\H,2.3807470025,0.3467137227,-0.2451636226\\Version=ES64L-G0 9RevD.01\State=1-A1\HF=-500.8270304\RMSD=3.920e-10\RMSF=1.920e-07\Dipo le=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(P1),4C3(C1),6SGD(H2) ]\\@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 1 minutes 24.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 14:02:29 2014.