Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69532/Gau-29549.inp -scrdir=/home/scan-user-1/run/69532/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29550. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3654819.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-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]+ Optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0. 0. 1.47 H 0. 1.00881 1.82667 H -0.87365 -0.5044 1.82667 H 0.87365 -0.5044 1.82667 C 0. -1.38593 -0.49 H -0.87365 -1.89033 -0.13333 H 0. -1.38593 -1.56 H 0.87365 -1.89033 -0.13333 C -1.20025 0.69296 -0.49 H -1.20025 1.70177 -0.13333 H -1.20025 0.69296 -1.56 H -2.0739 0.18856 -0.13333 C 1.20025 0.69296 -0.49 H 1.20025 1.70177 -0.13333 H 2.0739 0.18856 -0.13333 H 1.20025 0.69296 -1.56 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.47 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -180.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 180.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -180.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 180.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 60.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 180.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 180.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.0 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 6 0 0.000000 0.000000 1.470000 2 1 0 0.000000 1.008806 1.826666 3 1 0 -0.873651 -0.504403 1.826666 4 1 0 0.873651 -0.504403 1.826666 5 6 0 0.000000 -1.385929 -0.490000 6 1 0 -0.873651 -1.890332 -0.133333 7 1 0 0.000000 -1.385929 -1.560000 8 1 0 0.873651 -1.890332 -0.133333 9 6 0 -1.200250 0.692965 -0.490000 10 1 0 -1.200250 1.701770 -0.133333 11 1 0 -1.200250 0.692965 -1.560000 12 1 0 -2.073901 0.188562 -0.133333 13 6 0 1.200250 0.692965 -0.490000 14 1 0 1.200250 1.701770 -0.133333 15 1 0 2.073901 0.188562 -0.133333 16 1 0 1.200250 0.692965 -1.560000 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 3.331921 2.628174 2.628174 0.000000 6 H 2.628174 3.606919 2.400500 2.969085 1.070000 7 H 3.331921 4.147802 3.606919 3.606919 1.070000 8 H 2.628174 3.606919 2.969085 2.400500 1.070000 9 C 2.400500 2.628174 2.628174 3.331921 2.400500 10 H 2.628174 2.400500 2.969085 3.606919 3.331921 11 H 3.331921 3.606919 3.606919 4.147802 2.628174 12 H 2.628174 2.969085 2.400500 3.606919 2.628174 13 C 2.400500 2.628174 3.331921 2.628174 2.400500 14 H 2.628174 2.400500 3.606919 2.969085 3.331921 15 H 2.628174 2.969085 3.606919 2.400500 2.628174 16 H 3.331921 3.606919 4.147802 3.606919 2.628174 17 P 1.470000 2.086720 2.086720 2.086720 1.470000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.628174 2.628174 3.331921 0.000000 10 H 3.606919 3.606919 4.147802 1.070000 0.000000 11 H 2.969085 2.400500 3.606919 1.070000 1.747303 12 H 2.400500 2.969085 3.606919 1.070000 1.747303 13 C 3.331921 2.628174 2.628174 2.400500 2.628174 14 H 4.147802 3.606919 3.606919 2.628174 2.400500 15 H 3.606919 2.969085 2.400500 3.331921 3.606919 16 H 3.606919 2.400500 2.969085 2.628174 2.969085 17 P 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.628174 3.331921 0.000000 14 H 2.969085 3.606919 1.070000 0.000000 15 H 3.606919 4.147802 1.070000 1.747303 0.000000 16 H 2.400500 3.606919 1.070000 1.747303 1.747303 17 P 2.086720 2.086720 1.470000 2.086720 2.086720 16 17 16 H 0.000000 17 P 2.086720 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 6 0 0.848705 0.848705 0.848705 2 1 0 1.466470 1.466470 0.230940 3 1 0 0.230940 1.466470 1.466470 4 1 0 1.466470 0.230940 1.466470 5 6 0 -0.848705 -0.848705 0.848705 6 1 0 -1.466470 -0.230940 1.466470 7 1 0 -1.466470 -1.466470 0.230940 8 1 0 -0.230940 -1.466470 1.466470 9 6 0 -0.848705 0.848705 -0.848705 10 1 0 -0.230940 1.466470 -1.466470 11 1 0 -1.466470 0.230940 -1.466470 12 1 0 -1.466470 1.466470 -0.230940 13 6 0 0.848705 -0.848705 -0.848705 14 1 0 1.466470 -0.230940 -1.466470 15 1 0 1.466470 -1.466470 -0.230940 16 1 0 0.230940 -1.466470 -1.466470 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474540 4.8474540 4.8474540 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 311.5993943212 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 37 34 34 34 NBsUse= 139 1.00D-06 NBFU= 37 34 34 34 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48933214. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.467892839 A.U. after 11 cycles Convg = 0.1139D-08 -V/T = 1.9970 ********************************************************************** 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 (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.23740 -10.34299 -10.34299 -10.34299 -10.34298 Alpha occ. eigenvalues -- -6.75244 -4.91050 -4.91050 -4.91050 -1.12522 Alpha occ. eigenvalues -- -0.94589 -0.94589 -0.94589 -0.72960 -0.69728 Alpha occ. eigenvalues -- -0.69728 -0.69728 -0.64886 -0.64886 -0.58632 Alpha occ. eigenvalues -- -0.58632 -0.58632 -0.55997 -0.55997 -0.55997 Alpha virt. eigenvalues -- -0.12091 -0.08330 -0.08330 -0.08330 -0.05338 Alpha virt. eigenvalues -- -0.05338 -0.02314 -0.02314 -0.02314 0.04160 Alpha virt. eigenvalues -- 0.04160 0.04160 0.06928 0.06928 0.06928 Alpha virt. eigenvalues -- 0.16268 0.21283 0.21283 0.21283 0.28370 Alpha virt. eigenvalues -- 0.28370 0.38755 0.41745 0.41745 0.41745 Alpha virt. eigenvalues -- 0.52304 0.52304 0.52783 0.52783 0.52783 Alpha virt. eigenvalues -- 0.61113 0.62586 0.62586 0.62586 0.67542 Alpha virt. eigenvalues -- 0.67542 0.67542 0.69143 0.69143 0.69143 Alpha virt. eigenvalues -- 0.74871 0.79327 0.79327 0.79327 0.81400 Alpha virt. eigenvalues -- 0.81400 1.16008 1.18186 1.18186 1.18186 Alpha virt. eigenvalues -- 1.28135 1.28135 1.28135 1.29809 1.29809 Alpha virt. eigenvalues -- 1.29809 1.45210 1.45210 1.70053 1.70053 Alpha virt. eigenvalues -- 1.70053 1.82596 1.82596 1.82596 1.83903 Alpha virt. eigenvalues -- 1.88910 1.88910 1.88910 1.93663 1.93663 Alpha virt. eigenvalues -- 1.93663 1.95603 1.95603 2.04694 2.19916 Alpha virt. eigenvalues -- 2.19916 2.19916 2.20589 2.20589 2.20589 Alpha virt. eigenvalues -- 2.38171 2.38171 2.38171 2.39853 2.39853 Alpha virt. eigenvalues -- 2.50880 2.50880 2.50880 2.56138 2.69448 Alpha virt. eigenvalues -- 2.69448 2.69448 2.70422 2.70422 2.78867 Alpha virt. eigenvalues -- 2.78867 2.78867 2.97572 3.09095 3.09095 Alpha virt. eigenvalues -- 3.09095 3.23441 3.23441 3.23441 3.26748 Alpha virt. eigenvalues -- 3.26748 3.26748 3.40192 3.40192 3.50218 Alpha virt. eigenvalues -- 4.41906 4.41906 4.41906 4.46001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121249 0.380284 0.380284 0.380284 -0.090737 -0.010019 2 H 0.380284 0.475446 -0.009150 -0.009150 0.006533 0.000172 3 H 0.380284 -0.009150 0.475446 -0.009150 -0.010019 0.000696 4 H 0.380284 -0.009150 -0.009150 0.475446 -0.010019 -0.000550 5 C -0.090737 0.006533 -0.010019 -0.010019 5.121249 0.380284 6 H -0.010019 0.000172 0.000696 -0.000550 0.380284 0.475446 7 H 0.006533 -0.000198 0.000172 0.000172 0.380284 -0.009150 8 H -0.010019 0.000172 -0.000550 0.000696 0.380284 -0.009150 9 C -0.090737 -0.010019 -0.010019 0.006533 -0.090737 -0.010019 10 H -0.010019 0.000696 -0.000550 0.000172 0.006533 0.000172 11 H 0.006533 0.000172 0.000172 -0.000198 -0.010019 -0.000550 12 H -0.010019 -0.000550 0.000696 0.000172 -0.010019 0.000696 13 C -0.090737 -0.010019 0.006533 -0.010019 -0.090737 0.006533 14 H -0.010019 0.000696 0.000172 -0.000550 0.006533 -0.000198 15 H -0.010019 -0.000550 0.000172 0.000696 -0.010019 0.000172 16 H 0.006533 0.000172 -0.000198 0.000172 -0.010019 0.000172 17 P 0.446463 -0.025167 -0.025167 -0.025167 0.446463 -0.025167 7 8 9 10 11 12 1 C 0.006533 -0.010019 -0.090737 -0.010019 0.006533 -0.010019 2 H -0.000198 0.000172 -0.010019 0.000696 0.000172 -0.000550 3 H 0.000172 -0.000550 -0.010019 -0.000550 0.000172 0.000696 4 H 0.000172 0.000696 0.006533 0.000172 -0.000198 0.000172 5 C 0.380284 0.380284 -0.090737 0.006533 -0.010019 -0.010019 6 H -0.009150 -0.009150 -0.010019 0.000172 -0.000550 0.000696 7 H 0.475446 -0.009150 -0.010019 0.000172 0.000696 -0.000550 8 H -0.009150 0.475446 0.006533 -0.000198 0.000172 0.000172 9 C -0.010019 0.006533 5.121249 0.380284 0.380284 0.380284 10 H 0.000172 -0.000198 0.380284 0.475446 -0.009150 -0.009150 11 H 0.000696 0.000172 0.380284 -0.009150 0.475446 -0.009150 12 H -0.000550 0.000172 0.380284 -0.009150 -0.009150 0.475446 13 C -0.010019 -0.010019 -0.090737 -0.010019 -0.010019 0.006533 14 H 0.000172 0.000172 -0.010019 0.000696 -0.000550 0.000172 15 H -0.000550 0.000696 0.006533 0.000172 0.000172 -0.000198 16 H 0.000696 -0.000550 -0.010019 -0.000550 0.000696 0.000172 17 P -0.025167 -0.025167 0.446463 -0.025167 -0.025167 -0.025167 13 14 15 16 17 1 C -0.090737 -0.010019 -0.010019 0.006533 0.446463 2 H -0.010019 0.000696 -0.000550 0.000172 -0.025167 3 H 0.006533 0.000172 0.000172 -0.000198 -0.025167 4 H -0.010019 -0.000550 0.000696 0.000172 -0.025167 5 C -0.090737 0.006533 -0.010019 -0.010019 0.446463 6 H 0.006533 -0.000198 0.000172 0.000172 -0.025167 7 H -0.010019 0.000172 -0.000550 0.000696 -0.025167 8 H -0.010019 0.000172 0.000696 -0.000550 -0.025167 9 C -0.090737 -0.010019 0.006533 -0.010019 0.446463 10 H -0.010019 0.000696 0.000172 -0.000550 -0.025167 11 H -0.010019 -0.000550 0.000172 0.000696 -0.025167 12 H 0.006533 0.000172 -0.000198 0.000172 -0.025167 13 C 5.121249 0.380284 0.380284 0.380284 0.446463 14 H 0.380284 0.475446 -0.009150 -0.009150 -0.025167 15 H 0.380284 -0.009150 0.475446 -0.009150 -0.025167 16 H 0.380284 -0.009150 -0.009150 0.475446 -0.025167 17 P 0.446463 -0.025167 -0.025167 -0.025167 13.338282 Mulliken atomic charges: 1 1 C -0.395841 2 H 0.200458 3 H 0.200458 4 H 0.200458 5 C -0.395841 6 H 0.200458 7 H 0.200458 8 H 0.200458 9 C -0.395841 10 H 0.200458 11 H 0.200458 12 H 0.200458 13 C -0.395841 14 H 0.200458 15 H 0.200458 16 H 0.200458 17 P 0.177865 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.205534 5 C 0.205534 9 C 0.205534 13 C 0.205534 17 P 0.177865 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 442.8976 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= -31.8765 YY= -31.8765 ZZ= -31.8765 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= -1.8075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.3206 YYYY= -181.3206 ZZZZ= -181.3206 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.6124 XXZZ= -56.6124 YYZZ= -56.6124 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.115993943212D+02 E-N=-1.793977372276D+03 KE= 5.019519748593D+02 Symmetry A KE= 2.858911746474D+02 Symmetry B1 KE= 7.202026673731D+01 Symmetry B2 KE= 7.202026673731D+01 Symmetry B3 KE= 7.202026673731D+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 6 0.000000000 0.000000000 0.312447319 2 1 0.000000000 0.011820961 0.017135154 3 1 -0.010237253 -0.005910481 0.017135154 4 1 0.010237253 -0.005910481 0.017135154 5 6 0.000000000 -0.294578157 -0.104149106 6 1 -0.010237253 -0.018125338 -0.000139263 7 1 0.000000000 -0.012214857 -0.016856627 8 1 0.010237253 -0.018125338 -0.000139263 9 6 -0.255112168 0.147289078 -0.104149106 10 1 -0.010578377 0.017928390 -0.000139263 11 1 -0.010578377 0.006107429 -0.016856627 12 1 -0.020815629 0.000196948 -0.000139263 13 6 0.255112167 0.147289079 -0.104149107 14 1 0.010578377 0.017928390 -0.000139263 15 1 0.020815629 0.000196948 -0.000139263 16 1 0.010578377 0.006107429 -0.016856627 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.312447319 RMS 0.088083460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.363852780 RMS 0.080896293 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.09070 Eigenvalues --- 0.09070 0.09070 0.09171 0.09171 0.09171 Eigenvalues --- 0.09171 0.09171 0.09171 0.09171 0.09171 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16656 0.16656 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.87536 0.87536 0.87536 0.87536 RFO step: Lambda=-4.19567328D-01 EMin= 5.52951922D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.07298738 RMS(Int)= 0.00005827 Iteration 2 RMS(Cart)= 0.00004412 RMS(Int)= 0.00003457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003457 ClnCor: largest displacement from symmetrization is 5.41D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01686 0.00000 0.01108 0.01108 2.03309 R2 2.02201 0.01686 0.00000 0.01108 0.01108 2.03309 R3 2.02201 0.01686 0.00000 0.01108 0.01108 2.03309 R4 2.77790 0.36385 0.00000 0.14627 0.14627 2.92416 R5 2.02201 0.01686 0.00000 0.01108 0.01108 2.03309 R6 2.02201 0.01686 0.00000 0.01108 0.01108 2.03309 R7 2.02201 0.01686 0.00000 0.01108 0.01108 2.03309 R8 2.77790 0.36385 0.00000 0.14627 0.14627 2.92416 R9 2.02201 0.01686 0.00000 0.01108 0.01108 2.03309 R10 2.02201 0.01686 0.00000 0.01108 0.01108 2.03309 R11 2.02201 0.01686 0.00000 0.01108 0.01108 2.03309 R12 2.77790 0.36385 0.00000 0.14627 0.14627 2.92416 R13 2.02201 0.01686 0.00000 0.01108 0.01108 2.03309 R14 2.02201 0.01686 0.00000 0.01108 0.01108 2.03309 R15 2.02201 0.01686 0.00000 0.01108 0.01108 2.03309 R16 2.77790 0.36385 0.00000 0.14627 0.14627 2.92416 A1 1.91063 -0.01235 0.00000 -0.01109 -0.01115 1.89948 A2 1.91063 -0.01235 0.00000 -0.01109 -0.01115 1.89948 A3 1.91063 0.01235 0.00000 0.01109 0.01103 1.92166 A4 1.91063 -0.01235 0.00000 -0.01109 -0.01115 1.89948 A5 1.91063 0.01235 0.00000 0.01109 0.01103 1.92166 A6 1.91063 0.01235 0.00000 0.01109 0.01103 1.92166 A7 1.91063 -0.01235 0.00000 -0.01109 -0.01115 1.89948 A8 1.91063 -0.01235 0.00000 -0.01109 -0.01115 1.89948 A9 1.91063 0.01235 0.00000 0.01109 0.01103 1.92166 A10 1.91063 -0.01235 0.00000 -0.01109 -0.01115 1.89948 A11 1.91063 0.01235 0.00000 0.01109 0.01103 1.92166 A12 1.91063 0.01235 0.00000 0.01109 0.01103 1.92166 A13 1.91063 -0.01235 0.00000 -0.01109 -0.01115 1.89948 A14 1.91063 -0.01235 0.00000 -0.01109 -0.01115 1.89948 A15 1.91063 0.01235 0.00000 0.01109 0.01103 1.92166 A16 1.91063 -0.01235 0.00000 -0.01109 -0.01115 1.89948 A17 1.91063 0.01235 0.00000 0.01109 0.01103 1.92166 A18 1.91063 0.01235 0.00000 0.01109 0.01103 1.92166 A19 1.91063 -0.01235 0.00000 -0.01109 -0.01115 1.89948 A20 1.91063 -0.01235 0.00000 -0.01109 -0.01115 1.89948 A21 1.91063 0.01235 0.00000 0.01109 0.01103 1.92166 A22 1.91063 -0.01235 0.00000 -0.01109 -0.01115 1.89948 A23 1.91063 0.01235 0.00000 0.01109 0.01103 1.92166 A24 1.91063 0.01235 0.00000 0.01109 0.01103 1.92166 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.363853 0.000450 NO RMS Force 0.080896 0.000300 NO Maximum Displacement 0.171054 0.001800 NO RMS Displacement 0.072984 0.001200 NO Predicted change in Energy=-1.804400D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.547400 2 1 0 0.000000 1.010318 1.917184 3 1 0 -0.874961 -0.505159 1.917184 4 1 0 0.874961 -0.505159 1.917184 5 6 0 0.000000 -1.458903 -0.515800 6 1 0 -0.874961 -1.975925 -0.162793 7 1 0 0.000000 -1.470766 -1.591598 8 1 0 0.874961 -1.975925 -0.162793 9 6 0 -1.263447 0.729451 -0.515800 10 1 0 -1.273721 1.745701 -0.162793 11 1 0 -1.273721 0.735383 -1.591598 12 1 0 -2.148682 0.230224 -0.162793 13 6 0 1.263447 0.729451 -0.515800 14 1 0 1.273721 1.745701 -0.162793 15 1 0 2.148682 0.230224 -0.162793 16 1 0 1.273721 0.735383 -1.591598 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075864 0.000000 3 H 1.075864 1.749922 0.000000 4 H 1.075864 1.749922 1.749922 0.000000 5 C 2.526894 3.466477 2.755830 2.755830 0.000000 6 H 2.755830 3.742928 2.547441 3.090580 1.075864 7 H 3.466477 4.297364 3.742928 3.742928 1.075864 8 H 2.755830 3.742928 3.090580 2.547441 1.075864 9 C 2.526894 2.755830 2.755830 3.466477 2.526894 10 H 2.755830 2.547441 3.090580 3.742928 3.466477 11 H 3.466477 3.742928 3.742928 4.297364 2.755830 12 H 2.755830 3.090580 2.547441 3.742928 2.755830 13 C 2.526894 2.755830 3.466477 2.755830 2.526894 14 H 2.755830 2.547441 3.742928 3.090580 3.466477 15 H 2.755830 3.090580 3.742928 2.547441 2.755830 16 H 3.466477 3.742928 4.297364 3.742928 2.755830 17 P 1.547400 2.167104 2.167104 2.167104 1.547400 6 7 8 9 10 6 H 0.000000 7 H 1.749922 0.000000 8 H 1.749922 1.749922 0.000000 9 C 2.755830 2.755830 3.466477 0.000000 10 H 3.742928 3.742928 4.297364 1.075864 0.000000 11 H 3.090580 2.547441 3.742928 1.075864 1.749922 12 H 2.547441 3.090580 3.742928 1.075864 1.749922 13 C 3.466477 2.755830 2.755830 2.526894 2.755830 14 H 4.297364 3.742928 3.742928 2.755830 2.547441 15 H 3.742928 3.090580 2.547441 3.466477 3.742928 16 H 3.742928 2.547441 3.090580 2.755830 3.090580 17 P 2.167104 2.167104 2.167104 1.547400 2.167104 11 12 13 14 15 11 H 0.000000 12 H 1.749922 0.000000 13 C 2.755830 3.466477 0.000000 14 H 3.090580 3.742928 1.075864 0.000000 15 H 3.742928 4.297364 1.075864 1.749922 0.000000 16 H 2.547441 3.742928 1.075864 1.749922 1.749922 17 P 2.167104 2.167104 1.547400 2.167104 2.167104 16 17 16 H 0.000000 17 P 2.167104 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 6 0 0.893392 0.893392 0.893392 2 1 0 1.519348 1.519348 0.281966 3 1 0 0.281966 1.519348 1.519348 4 1 0 1.519348 0.281966 1.519348 5 6 0 -0.893392 -0.893392 0.893392 6 1 0 -1.519348 -0.281966 1.519348 7 1 0 -1.519348 -1.519348 0.281966 8 1 0 -0.281966 -1.519348 1.519348 9 6 0 -0.893392 0.893392 -0.893392 10 1 0 -0.281966 1.519348 -1.519348 11 1 0 -1.519348 0.281966 -1.519348 12 1 0 -1.519348 1.519348 -0.281966 13 6 0 0.893392 -0.893392 -0.893392 14 1 0 1.519348 -0.281966 -1.519348 15 1 0 1.519348 -1.519348 -0.281966 16 1 0 0.281966 -1.519348 -1.519348 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4142911 4.4142911 4.4142911 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 298.6645524670 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 37 34 34 34 NBsUse= 139 1.00D-06 NBFU= 37 34 34 34 Initial guess read from the read-write file. 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) (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) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48933214. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.642795493 A.U. after 11 cycles Convg = 0.1411D-08 -V/T = 2.0001 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 6 0.000000000 0.000000000 0.191127366 2 1 0.000000000 0.009515111 0.011639362 3 1 -0.008240328 -0.004757555 0.011639362 4 1 0.008240328 -0.004757555 0.011639362 5 6 0.000000000 -0.180196608 -0.063709122 6 1 -0.008240328 -0.012559547 0.000605679 7 1 0.000000000 -0.007801992 -0.012850720 8 1 0.008240328 -0.012559547 0.000605679 9 6 -0.156054841 0.090098304 -0.063709122 10 1 -0.006756723 0.013416107 0.000605679 11 1 -0.006756723 0.003900996 -0.012850720 12 1 -0.014997051 -0.000856559 0.000605679 13 6 0.156054840 0.090098304 -0.063709122 14 1 0.006756723 0.013416107 0.000605679 15 1 0.014997051 -0.000856559 0.000605679 16 1 0.006756723 0.003900996 -0.012850720 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.191127366 RMS 0.054020843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.226045451 RMS 0.050342267 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.75D-01 DEPred=-1.80D-01 R= 9.69D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.69D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10510807 RMS(Int)= 0.02047094 Iteration 2 RMS(Cart)= 0.04088910 RMS(Int)= 0.00019515 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019515 ClnCor: largest displacement from symmetrization is 4.61D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.01294 0.02216 0.00000 0.02216 2.05525 R2 2.03309 0.01294 0.02216 0.00000 0.02216 2.05525 R3 2.03309 0.01294 0.02216 0.00000 0.02216 2.05525 R4 2.92416 0.22605 0.29253 0.00000 0.29253 3.21669 R5 2.03309 0.01294 0.02216 0.00000 0.02216 2.05525 R6 2.03309 0.01294 0.02216 0.00000 0.02216 2.05525 R7 2.03309 0.01294 0.02216 0.00000 0.02216 2.05525 R8 2.92416 0.22605 0.29253 0.00000 0.29253 3.21669 R9 2.03309 0.01294 0.02216 0.00000 0.02216 2.05525 R10 2.03309 0.01294 0.02216 0.00000 0.02216 2.05525 R11 2.03309 0.01294 0.02216 0.00000 0.02216 2.05525 R12 2.92416 0.22605 0.29253 0.00000 0.29253 3.21669 R13 2.03309 0.01294 0.02216 0.00000 0.02216 2.05525 R14 2.03309 0.01294 0.02216 0.00000 0.02216 2.05525 R15 2.03309 0.01294 0.02216 0.00000 0.02216 2.05525 R16 2.92416 0.22605 0.29253 0.00000 0.29253 3.21669 A1 1.89948 -0.00778 -0.02231 0.00000 -0.02266 1.87682 A2 1.89948 -0.00778 -0.02231 0.00000 -0.02266 1.87682 A3 1.92166 0.00761 0.02205 0.00000 0.02168 1.94334 A4 1.89948 -0.00778 -0.02231 0.00000 -0.02266 1.87682 A5 1.92166 0.00761 0.02205 0.00000 0.02168 1.94334 A6 1.92166 0.00761 0.02205 0.00000 0.02168 1.94334 A7 1.89948 -0.00778 -0.02231 0.00000 -0.02266 1.87682 A8 1.89948 -0.00778 -0.02231 0.00000 -0.02266 1.87682 A9 1.92166 0.00761 0.02205 0.00000 0.02168 1.94334 A10 1.89948 -0.00778 -0.02231 0.00000 -0.02266 1.87682 A11 1.92166 0.00761 0.02205 0.00000 0.02168 1.94334 A12 1.92166 0.00761 0.02205 0.00000 0.02168 1.94334 A13 1.89948 -0.00778 -0.02231 0.00000 -0.02266 1.87682 A14 1.89948 -0.00778 -0.02231 0.00000 -0.02266 1.87682 A15 1.92166 0.00761 0.02205 0.00000 0.02168 1.94334 A16 1.89948 -0.00778 -0.02231 0.00000 -0.02266 1.87682 A17 1.92166 0.00761 0.02205 0.00000 0.02168 1.94334 A18 1.92166 0.00761 0.02205 0.00000 0.02168 1.94334 A19 1.89948 -0.00778 -0.02231 0.00000 -0.02266 1.87682 A20 1.89948 -0.00778 -0.02231 0.00000 -0.02266 1.87682 A21 1.92166 0.00761 0.02205 0.00000 0.02168 1.94334 A22 1.89948 -0.00778 -0.02231 0.00000 -0.02266 1.87682 A23 1.92166 0.00761 0.02205 0.00000 0.02168 1.94334 A24 1.92166 0.00761 0.02205 0.00000 0.02168 1.94334 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.226045 0.000450 NO RMS Force 0.050342 0.000300 NO Maximum Displacement 0.341825 0.001800 NO RMS Displacement 0.145867 0.001200 NO Predicted change in Energy=-1.072705D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.702201 2 1 0 0.000000 1.012987 2.098070 3 1 0 -0.877272 -0.506493 2.098070 4 1 0 0.877272 -0.506493 2.098070 5 6 0 0.000000 -1.604850 -0.567400 6 1 0 -0.877272 -2.146911 -0.221830 7 1 0 0.000000 -1.640417 -1.654410 8 1 0 0.877272 -2.146911 -0.221830 9 6 0 -1.389841 0.802425 -0.567400 10 1 0 -1.420643 1.833196 -0.221830 11 1 0 -1.420643 0.820209 -1.654410 12 1 0 -2.297915 0.313715 -0.221830 13 6 0 1.389841 0.802425 -0.567400 14 1 0 1.420643 1.833196 -0.221830 15 1 0 2.297915 0.313715 -0.221830 16 1 0 1.420643 0.820209 -1.654410 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087591 0.000000 3 H 1.087591 1.754545 0.000000 4 H 1.087591 1.754545 1.754545 0.000000 5 C 2.779682 3.736014 3.013425 3.013425 0.000000 6 H 3.013425 4.017026 2.841286 3.339361 1.087591 7 H 3.736014 4.595831 4.017026 4.017026 1.087591 8 H 3.013425 4.017026 3.339361 2.841286 1.087591 9 C 2.779682 3.013425 3.013425 3.736014 2.779682 10 H 3.013425 2.841286 3.339361 4.017026 3.736014 11 H 3.736014 4.017026 4.017026 4.595831 3.013425 12 H 3.013425 3.339361 2.841286 4.017026 3.013425 13 C 2.779682 3.013425 3.736014 3.013425 2.779682 14 H 3.013425 2.841286 4.017026 3.339361 3.736014 15 H 3.013425 3.339361 4.017026 2.841286 3.013425 16 H 3.736014 4.017026 4.595831 4.017026 3.013425 17 P 1.702201 2.329816 2.329816 2.329816 1.702201 6 7 8 9 10 6 H 0.000000 7 H 1.754545 0.000000 8 H 1.754545 1.754545 0.000000 9 C 3.013425 3.013425 3.736014 0.000000 10 H 4.017026 4.017026 4.595831 1.087591 0.000000 11 H 3.339361 2.841286 4.017026 1.087591 1.754545 12 H 2.841286 3.339361 4.017026 1.087591 1.754545 13 C 3.736014 3.013425 3.013425 2.779682 3.013425 14 H 4.595831 4.017026 4.017026 3.013425 2.841286 15 H 4.017026 3.339361 2.841286 3.736014 4.017026 16 H 4.017026 2.841286 3.339361 3.013425 3.339361 17 P 2.329816 2.329816 2.329816 1.702201 2.329816 11 12 13 14 15 11 H 0.000000 12 H 1.754545 0.000000 13 C 3.013425 3.736014 0.000000 14 H 3.339361 4.017026 1.087591 0.000000 15 H 4.017026 4.595831 1.087591 1.754545 0.000000 16 H 2.841286 4.017026 1.087591 1.754545 1.754545 17 P 2.329816 2.329816 1.702201 2.329816 2.329816 16 17 16 H 0.000000 17 P 2.329816 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 6 0 0.982766 0.982766 0.982766 2 1 0 1.624872 1.624872 0.384221 3 1 0 0.384221 1.624872 1.624872 4 1 0 1.624872 0.384221 1.624872 5 6 0 -0.982766 -0.982766 0.982766 6 1 0 -1.624872 -0.384221 1.624872 7 1 0 -1.624872 -1.624872 0.384221 8 1 0 -0.384221 -1.624872 1.624872 9 6 0 -0.982766 0.982766 -0.982766 10 1 0 -0.384221 1.624872 -1.624872 11 1 0 -1.624872 0.384221 -1.624872 12 1 0 -1.624872 1.624872 -0.384221 13 6 0 0.982766 -0.982766 -0.982766 14 1 0 1.624872 -0.384221 -1.624872 15 1 0 1.624872 -1.624872 -0.384221 16 1 0 0.384221 -1.624872 -1.624872 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7028525 3.7028525 3.7028525 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0467744533 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 37 34 34 34 NBsUse= 139 1.00D-06 NBFU= 37 34 34 34 Initial guess read from the read-write file. 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) (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) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48933214. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.803269795 A.U. after 12 cycles Convg = 0.3993D-08 -V/T = 2.0042 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 6 0.000000000 0.000000000 0.055734740 2 1 0.000000000 0.004539004 0.001551024 3 1 -0.003930893 -0.002269502 0.001551024 4 1 0.003930893 -0.002269502 0.001551024 5 6 0.000000000 -0.052547217 -0.018578247 6 1 -0.003930893 -0.002218820 0.001622699 7 1 0.000000000 0.000050682 -0.004796422 8 1 0.003930893 -0.002218820 0.001622699 9 6 -0.045507224 0.026273608 -0.018578247 10 1 0.000043892 0.004513663 0.001622699 11 1 0.000043892 -0.000025341 -0.004796422 12 1 -0.003887001 -0.002294843 0.001622699 13 6 0.045507224 0.026273608 -0.018578247 14 1 -0.000043892 0.004513663 0.001622699 15 1 0.003887001 -0.002294843 0.001622699 16 1 -0.000043892 -0.000025341 -0.004796422 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.055734740 RMS 0.015781314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060387812 RMS 0.013463299 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.08941 Eigenvalues --- 0.08941 0.08941 0.08941 0.08941 0.08941 Eigenvalues --- 0.08941 0.08941 0.09070 0.09070 0.09070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16337 0.16656 0.16656 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37365 0.56309 0.87536 0.87536 0.87536 RFO step: Lambda=-6.66275603D-04 EMin= 5.52951922D-02 Quartic linear search produced a step of 0.73219. Iteration 1 RMS(Cart)= 0.09650081 RMS(Int)= 0.00337386 Iteration 2 RMS(Cart)= 0.00677820 RMS(Int)= 0.00010358 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010358 ClnCor: largest displacement from symmetrization is 4.91D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05525 0.00479 0.01623 0.00930 0.02552 2.08077 R2 2.05525 0.00479 0.01623 0.00930 0.02552 2.08077 R3 2.05525 0.00479 0.01623 0.00930 0.02552 2.08077 R4 3.21669 0.06039 0.21419 0.00107 0.21526 3.43195 R5 2.05525 0.00479 0.01623 0.00930 0.02552 2.08077 R6 2.05525 0.00479 0.01623 0.00930 0.02552 2.08077 R7 2.05525 0.00479 0.01623 0.00930 0.02552 2.08077 R8 3.21669 0.06039 0.21419 0.00107 0.21526 3.43195 R9 2.05525 0.00479 0.01623 0.00930 0.02552 2.08077 R10 2.05525 0.00479 0.01623 0.00930 0.02552 2.08077 R11 2.05525 0.00479 0.01623 0.00930 0.02552 2.08077 R12 3.21669 0.06039 0.21419 0.00107 0.21526 3.43195 R13 2.05525 0.00479 0.01623 0.00930 0.02552 2.08077 R14 2.05525 0.00479 0.01623 0.00930 0.02552 2.08077 R15 2.05525 0.00479 0.01623 0.00930 0.02552 2.08077 R16 3.21669 0.06039 0.21419 0.00107 0.21526 3.43195 A1 1.87682 0.00021 -0.01659 0.00881 -0.00797 1.86885 A2 1.87682 0.00021 -0.01659 0.00881 -0.00797 1.86885 A3 1.94334 -0.00020 0.01588 -0.00826 0.00742 1.95076 A4 1.87682 0.00021 -0.01659 0.00881 -0.00797 1.86885 A5 1.94334 -0.00020 0.01588 -0.00826 0.00742 1.95076 A6 1.94334 -0.00020 0.01588 -0.00826 0.00742 1.95076 A7 1.87682 0.00021 -0.01659 0.00881 -0.00797 1.86885 A8 1.87682 0.00021 -0.01659 0.00881 -0.00797 1.86885 A9 1.94334 -0.00020 0.01588 -0.00826 0.00742 1.95076 A10 1.87682 0.00021 -0.01659 0.00881 -0.00797 1.86885 A11 1.94334 -0.00020 0.01588 -0.00826 0.00742 1.95076 A12 1.94334 -0.00020 0.01588 -0.00826 0.00742 1.95076 A13 1.87682 0.00021 -0.01659 0.00881 -0.00797 1.86885 A14 1.87682 0.00021 -0.01659 0.00881 -0.00797 1.86885 A15 1.94334 -0.00020 0.01588 -0.00826 0.00742 1.95076 A16 1.87682 0.00021 -0.01659 0.00881 -0.00797 1.86885 A17 1.94334 -0.00020 0.01588 -0.00826 0.00742 1.95076 A18 1.94334 -0.00020 0.01588 -0.00826 0.00742 1.95076 A19 1.87682 0.00021 -0.01659 0.00881 -0.00797 1.86885 A20 1.87682 0.00021 -0.01659 0.00881 -0.00797 1.86885 A21 1.94334 -0.00020 0.01588 -0.00826 0.00742 1.95076 A22 1.87682 0.00021 -0.01659 0.00881 -0.00797 1.86885 A23 1.94334 -0.00020 0.01588 -0.00826 0.00742 1.95076 A24 1.94334 -0.00020 0.01588 -0.00826 0.00742 1.95076 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.060388 0.000450 NO RMS Force 0.013463 0.000300 NO Maximum Displacement 0.238912 0.001800 NO RMS Displacement 0.103254 0.001200 NO Predicted change in Energy=-5.731754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816112 2 1 0 0.000000 1.022564 2.224497 3 1 0 -0.885567 -0.511282 2.224497 4 1 0 0.885567 -0.511282 2.224497 5 6 0 0.000000 -1.712247 -0.605371 6 1 0 -0.885567 -2.267704 -0.259458 7 1 0 0.000000 -1.756421 -1.705582 8 1 0 0.885567 -2.267704 -0.259458 9 6 0 -1.482849 0.856123 -0.605371 10 1 0 -1.521105 1.900775 -0.259458 11 1 0 -1.521105 0.878211 -1.705582 12 1 0 -2.406672 0.366928 -0.259458 13 6 0 1.482849 0.856123 -0.605371 14 1 0 1.521105 1.900775 -0.259458 15 1 0 2.406672 0.366928 -0.259458 16 1 0 1.521105 0.878211 -1.705582 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101098 0.000000 3 H 1.101098 1.771134 0.000000 4 H 1.101098 1.771134 1.771134 0.000000 5 C 2.965699 3.935396 3.199171 3.199171 0.000000 6 H 3.199171 4.216648 3.042211 3.520222 1.101098 7 H 3.935396 4.813345 4.216648 4.216648 1.101098 8 H 3.199171 4.216648 3.520222 3.042211 1.101098 9 C 2.965699 3.199171 3.199171 3.935396 2.965699 10 H 3.199171 3.042211 3.520222 4.216648 3.935396 11 H 3.935396 4.216648 4.216648 4.813345 3.199171 12 H 3.199171 3.520222 3.042211 4.216648 3.199171 13 C 2.965699 3.199171 3.935396 3.199171 2.965699 14 H 3.199171 3.042211 4.216648 3.520222 3.935396 15 H 3.199171 3.520222 4.216648 3.042211 3.199171 16 H 3.935396 4.216648 4.813345 4.216648 3.199171 17 P 1.816112 2.448270 2.448270 2.448270 1.816112 6 7 8 9 10 6 H 0.000000 7 H 1.771134 0.000000 8 H 1.771134 1.771134 0.000000 9 C 3.199171 3.199171 3.935396 0.000000 10 H 4.216648 4.216648 4.813345 1.101098 0.000000 11 H 3.520222 3.042211 4.216648 1.101098 1.771134 12 H 3.042211 3.520222 4.216648 1.101098 1.771134 13 C 3.935396 3.199171 3.199171 2.965699 3.199171 14 H 4.813345 4.216648 4.216648 3.199171 3.042211 15 H 4.216648 3.520222 3.042211 3.935396 4.216648 16 H 4.216648 3.042211 3.520222 3.199171 3.520222 17 P 2.448270 2.448270 2.448270 1.816112 2.448270 11 12 13 14 15 11 H 0.000000 12 H 1.771134 0.000000 13 C 3.199171 3.935396 0.000000 14 H 3.520222 4.216648 1.101098 0.000000 15 H 4.216648 4.813345 1.101098 1.771134 0.000000 16 H 3.042211 4.216648 1.101098 1.771134 1.771134 17 P 2.448270 2.448270 1.816112 2.448270 2.448270 16 17 16 H 0.000000 17 P 2.448270 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 6 0 1.048533 1.048533 1.048533 2 1 0 1.701774 1.701774 0.449394 3 1 0 0.449394 1.701774 1.701774 4 1 0 1.701774 0.449394 1.701774 5 6 0 -1.048533 -1.048533 1.048533 6 1 0 -1.701774 -0.449394 1.701774 7 1 0 -1.701774 -1.701774 0.449394 8 1 0 -0.449394 -1.701774 1.701774 9 6 0 -1.048533 1.048533 -1.048533 10 1 0 -0.449394 1.701774 -1.701774 11 1 0 -1.701774 0.449394 -1.701774 12 1 0 -1.701774 1.701774 -0.449394 13 6 0 1.048533 -1.048533 -1.048533 14 1 0 1.701774 -0.449394 -1.701774 15 1 0 1.701774 -1.701774 -0.449394 16 1 0 0.449394 -1.701774 -1.701774 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2844149 3.2844149 3.2844149 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.5950990652 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 37 34 34 34 NBsUse= 139 1.00D-06 NBFU= 37 34 34 34 Initial guess read from the read-write file. 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) (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) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (E) (E) (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) (T1) (T1) (T1) (E) (E) (A1) (A1) (T2) (T2) (T2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48933214. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.825036813 A.U. after 10 cycles Convg = 0.2427D-08 -V/T = 2.0063 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 6 0.000000000 0.000000000 0.013669405 2 1 0.000000000 -0.002591053 -0.005577712 3 1 0.002243918 0.001295526 -0.005577712 4 1 -0.002243918 0.001295526 -0.005577712 5 6 0.000000000 -0.012887638 -0.004556468 6 1 0.002243918 0.005690560 0.000637803 7 1 0.000000000 0.004395033 0.004302105 8 1 -0.002243918 0.005690560 0.000637803 9 6 -0.011161022 0.006443819 -0.004556468 10 1 0.003806210 -0.004788569 0.000637803 11 1 0.003806210 -0.002197517 0.004302105 12 1 0.006050128 -0.000901990 0.000637803 13 6 0.011161022 0.006443819 -0.004556468 14 1 -0.003806210 -0.004788569 0.000637803 15 1 -0.006050128 -0.000901990 0.000637803 16 1 -0.003806210 -0.002197517 0.004302105 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013669405 RMS 0.004853347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004474964 RMS 0.002930709 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.18D-02 DEPred=-5.73D-04 R= 3.80D+01 SS= 1.41D+00 RLast= 4.41D-01 DXNew= 8.4853D-01 1.3234D+00 Trust test= 3.80D+01 RLast= 4.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.08889 Eigenvalues --- 0.08889 0.08889 0.08889 0.08889 0.08889 Eigenvalues --- 0.08889 0.08889 0.09070 0.09070 0.09070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16194 0.16656 0.16656 0.29955 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38194 0.87536 0.87536 0.87536 RFO step: Lambda=-2.61653151D-03 EMin= 5.52951922D-02 Quartic linear search produced a step of -0.10638. Iteration 1 RMS(Cart)= 0.02278222 RMS(Int)= 0.00025931 Iteration 2 RMS(Cart)= 0.00023421 RMS(Int)= 0.00013442 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013442 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08077 -0.00447 -0.00272 -0.00879 -0.01150 2.06927 R2 2.08077 -0.00447 -0.00272 -0.00879 -0.01150 2.06927 R3 2.08077 -0.00447 -0.00272 -0.00879 -0.01150 2.06927 R4 3.43195 -0.00306 -0.02290 0.01253 -0.01037 3.42159 R5 2.08077 -0.00447 -0.00272 -0.00879 -0.01150 2.06927 R6 2.08077 -0.00447 -0.00272 -0.00879 -0.01150 2.06927 R7 2.08077 -0.00447 -0.00272 -0.00879 -0.01150 2.06927 R8 3.43195 -0.00306 -0.02290 0.01253 -0.01037 3.42159 R9 2.08077 -0.00447 -0.00272 -0.00879 -0.01150 2.06927 R10 2.08077 -0.00447 -0.00272 -0.00879 -0.01150 2.06927 R11 2.08077 -0.00447 -0.00272 -0.00879 -0.01150 2.06927 R12 3.43195 -0.00306 -0.02290 0.01253 -0.01037 3.42159 R13 2.08077 -0.00447 -0.00272 -0.00879 -0.01150 2.06927 R14 2.08077 -0.00447 -0.00272 -0.00879 -0.01150 2.06927 R15 2.08077 -0.00447 -0.00272 -0.00879 -0.01150 2.06927 R16 3.43195 -0.00306 -0.02290 0.01253 -0.01037 3.42159 A1 1.86885 0.00438 0.00085 0.02388 0.02448 1.89333 A2 1.86885 0.00438 0.00085 0.02388 0.02448 1.89333 A3 1.95076 -0.00405 -0.00079 -0.02209 -0.02313 1.92763 A4 1.86885 0.00438 0.00085 0.02388 0.02448 1.89333 A5 1.95076 -0.00405 -0.00079 -0.02209 -0.02313 1.92763 A6 1.95076 -0.00405 -0.00079 -0.02209 -0.02313 1.92763 A7 1.86885 0.00438 0.00085 0.02388 0.02448 1.89333 A8 1.86885 0.00438 0.00085 0.02388 0.02448 1.89333 A9 1.95076 -0.00405 -0.00079 -0.02209 -0.02313 1.92763 A10 1.86885 0.00438 0.00085 0.02388 0.02448 1.89333 A11 1.95076 -0.00405 -0.00079 -0.02209 -0.02313 1.92763 A12 1.95076 -0.00405 -0.00079 -0.02209 -0.02313 1.92763 A13 1.86885 0.00438 0.00085 0.02388 0.02448 1.89333 A14 1.86885 0.00438 0.00085 0.02388 0.02448 1.89333 A15 1.95076 -0.00405 -0.00079 -0.02209 -0.02313 1.92763 A16 1.86885 0.00438 0.00085 0.02388 0.02448 1.89333 A17 1.95076 -0.00405 -0.00079 -0.02209 -0.02313 1.92763 A18 1.95076 -0.00405 -0.00079 -0.02209 -0.02313 1.92763 A19 1.86885 0.00438 0.00085 0.02388 0.02448 1.89333 A20 1.86885 0.00438 0.00085 0.02388 0.02448 1.89333 A21 1.95076 -0.00405 -0.00079 -0.02209 -0.02313 1.92763 A22 1.86885 0.00438 0.00085 0.02388 0.02448 1.89333 A23 1.95076 -0.00405 -0.00079 -0.02209 -0.02313 1.92763 A24 1.95076 -0.00405 -0.00079 -0.02209 -0.02313 1.92763 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.004475 0.000450 NO RMS Force 0.002931 0.000300 NO Maximum Displacement 0.059289 0.001800 NO RMS Displacement 0.022934 0.001200 NO Predicted change in Energy=-1.534466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.810625 2 1 0 0.000000 1.026033 2.193123 3 1 0 -0.888570 -0.513016 2.193123 4 1 0 0.888570 -0.513016 2.193123 5 6 0 0.000000 -1.707074 -0.603542 6 1 0 -0.888570 -2.238701 -0.247364 7 1 0 0.000000 -1.725685 -1.698394 8 1 0 0.888570 -2.238701 -0.247364 9 6 0 -1.478369 0.853537 -0.603542 10 1 0 -1.494487 1.888875 -0.247364 11 1 0 -1.494487 0.862843 -1.698394 12 1 0 -2.383058 0.349826 -0.247364 13 6 0 1.478369 0.853537 -0.603542 14 1 0 1.494487 1.888875 -0.247364 15 1 0 2.383058 0.349826 -0.247364 16 1 0 1.494487 0.862843 -1.698394 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095010 0.000000 3 H 1.095010 1.777141 0.000000 4 H 1.095010 1.777141 1.777141 0.000000 5 C 2.956738 3.910397 3.168069 3.168069 0.000000 6 H 3.168069 4.171813 2.988974 3.477384 1.095010 7 H 3.910397 4.766115 4.171813 4.171813 1.095010 8 H 3.168069 4.171813 3.477384 2.988974 1.095010 9 C 2.956738 3.168069 3.168069 3.910397 2.956738 10 H 3.168069 2.988974 3.477384 4.171813 3.910397 11 H 3.910397 4.171813 4.171813 4.766115 3.168069 12 H 3.168069 3.477384 2.988974 4.171813 3.168069 13 C 2.956738 3.168069 3.910397 3.168069 2.956738 14 H 3.168069 2.988974 4.171813 3.477384 3.910397 15 H 3.168069 3.477384 4.171813 2.988974 3.168069 16 H 3.910397 4.171813 4.766115 4.171813 3.168069 17 P 1.810625 2.421266 2.421266 2.421266 1.810625 6 7 8 9 10 6 H 0.000000 7 H 1.777141 0.000000 8 H 1.777141 1.777141 0.000000 9 C 3.168069 3.168069 3.910397 0.000000 10 H 4.171813 4.171813 4.766115 1.095010 0.000000 11 H 3.477384 2.988974 4.171813 1.095010 1.777141 12 H 2.988974 3.477384 4.171813 1.095010 1.777141 13 C 3.910397 3.168069 3.168069 2.956738 3.168069 14 H 4.766115 4.171813 4.171813 3.168069 2.988974 15 H 4.171813 3.477384 2.988974 3.910397 4.171813 16 H 4.171813 2.988974 3.477384 3.168069 3.477384 17 P 2.421266 2.421266 2.421266 1.810625 2.421266 11 12 13 14 15 11 H 0.000000 12 H 1.777141 0.000000 13 C 3.168069 3.910397 0.000000 14 H 3.477384 4.171813 1.095010 0.000000 15 H 4.171813 4.766115 1.095010 1.777141 0.000000 16 H 2.988974 4.171813 1.095010 1.777141 1.777141 17 P 2.421266 2.421266 1.810625 2.421266 2.421266 16 17 16 H 0.000000 17 P 2.421266 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 6 0 1.045365 1.045365 1.045365 2 1 0 1.685076 1.685076 0.428448 3 1 0 0.428448 1.685076 1.685076 4 1 0 1.685076 0.428448 1.685076 5 6 0 -1.045365 -1.045365 1.045365 6 1 0 -1.685076 -0.428448 1.685076 7 1 0 -1.685076 -1.685076 0.428448 8 1 0 -0.428448 -1.685076 1.685076 9 6 0 -1.045365 1.045365 -1.045365 10 1 0 -0.428448 1.685076 -1.685076 11 1 0 -1.685076 0.428448 -1.685076 12 1 0 -1.685076 1.685076 -0.428448 13 6 0 1.045365 -1.045365 -1.045365 14 1 0 1.685076 -0.428448 -1.685076 15 1 0 1.685076 -1.685076 -0.428448 16 1 0 0.428448 -1.685076 -1.685076 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3210411 3.3210411 3.3210411 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.0379664891 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 37 34 34 34 NBsUse= 139 1.00D-06 NBFU= 37 34 34 34 Initial guess read from the read-write file. 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) (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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48933214. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826984538 A.U. after 10 cycles Convg = 0.3951D-08 -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 6 0.000000000 0.000000000 0.005578464 2 1 0.000000000 -0.000492302 -0.001375525 3 1 0.000426346 0.000246151 -0.001375525 4 1 -0.000426346 0.000246151 -0.001375525 5 6 0.000000000 -0.005259427 -0.001859488 6 1 0.000426346 0.001378907 0.000226435 7 1 0.000000000 0.001132757 0.000922655 8 1 -0.000426346 0.001378907 0.000226435 9 6 -0.004554797 0.002629713 -0.001859488 10 1 0.000980996 -0.001058680 0.000226435 11 1 0.000980996 -0.000566378 0.000922655 12 1 0.001407342 -0.000320227 0.000226435 13 6 0.004554797 0.002629713 -0.001859488 14 1 -0.000980996 -0.001058680 0.000226435 15 1 -0.001407342 -0.000320227 0.000226435 16 1 -0.000980996 -0.000566378 0.000922655 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005578464 RMS 0.001715501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001451890 RMS 0.000780973 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.95D-03 DEPred=-1.53D-03 R= 1.27D+00 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.4270D+00 3.7508D-01 Trust test= 1.27D+00 RLast= 1.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.09052 Eigenvalues --- 0.09052 0.09052 0.09052 0.09052 0.09052 Eigenvalues --- 0.09052 0.09052 0.09070 0.09070 0.09070 Eigenvalues --- 0.12473 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16656 0.16656 0.29438 Eigenvalues --- 0.36563 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 RFO step: Lambda=-1.24475094D-04 EMin= 5.52951922D-02 Quartic linear search produced a step of 0.28486. Iteration 1 RMS(Cart)= 0.00496445 RMS(Int)= 0.00007332 Iteration 2 RMS(Cart)= 0.00004024 RMS(Int)= 0.00006345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006345 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06927 -0.00094 -0.00328 0.00014 -0.00314 2.06613 R2 2.06927 -0.00094 -0.00328 0.00014 -0.00314 2.06613 R3 2.06927 -0.00094 -0.00328 0.00014 -0.00314 2.06613 R4 3.42159 0.00145 -0.00295 0.01007 0.00711 3.42870 R5 2.06927 -0.00094 -0.00328 0.00014 -0.00314 2.06613 R6 2.06927 -0.00094 -0.00328 0.00014 -0.00314 2.06613 R7 2.06927 -0.00094 -0.00328 0.00014 -0.00314 2.06613 R8 3.42159 0.00145 -0.00295 0.01007 0.00711 3.42870 R9 2.06927 -0.00094 -0.00328 0.00014 -0.00314 2.06613 R10 2.06927 -0.00094 -0.00328 0.00014 -0.00314 2.06613 R11 2.06927 -0.00094 -0.00328 0.00014 -0.00314 2.06613 R12 3.42159 0.00145 -0.00295 0.01007 0.00711 3.42870 R13 2.06927 -0.00094 -0.00328 0.00014 -0.00314 2.06613 R14 2.06927 -0.00094 -0.00328 0.00014 -0.00314 2.06613 R15 2.06927 -0.00094 -0.00328 0.00014 -0.00314 2.06613 R16 3.42159 0.00145 -0.00295 0.01007 0.00711 3.42870 A1 1.89333 0.00115 0.00697 0.00258 0.00944 1.90278 A2 1.89333 0.00115 0.00697 0.00258 0.00944 1.90278 A3 1.92763 -0.00112 -0.00659 -0.00250 -0.00920 1.91843 A4 1.89333 0.00115 0.00697 0.00258 0.00944 1.90278 A5 1.92763 -0.00112 -0.00659 -0.00250 -0.00920 1.91843 A6 1.92763 -0.00112 -0.00659 -0.00250 -0.00920 1.91843 A7 1.89333 0.00115 0.00697 0.00258 0.00944 1.90278 A8 1.89333 0.00115 0.00697 0.00258 0.00944 1.90278 A9 1.92763 -0.00112 -0.00659 -0.00250 -0.00920 1.91843 A10 1.89333 0.00115 0.00697 0.00258 0.00944 1.90278 A11 1.92763 -0.00112 -0.00659 -0.00250 -0.00920 1.91843 A12 1.92763 -0.00112 -0.00659 -0.00250 -0.00920 1.91843 A13 1.89333 0.00115 0.00697 0.00258 0.00944 1.90278 A14 1.89333 0.00115 0.00697 0.00258 0.00944 1.90278 A15 1.92763 -0.00112 -0.00659 -0.00250 -0.00920 1.91843 A16 1.89333 0.00115 0.00697 0.00258 0.00944 1.90278 A17 1.92763 -0.00112 -0.00659 -0.00250 -0.00920 1.91843 A18 1.92763 -0.00112 -0.00659 -0.00250 -0.00920 1.91843 A19 1.89333 0.00115 0.00697 0.00258 0.00944 1.90278 A20 1.89333 0.00115 0.00697 0.00258 0.00944 1.90278 A21 1.92763 -0.00112 -0.00659 -0.00250 -0.00920 1.91843 A22 1.89333 0.00115 0.00697 0.00258 0.00944 1.90278 A23 1.92763 -0.00112 -0.00659 -0.00250 -0.00920 1.91843 A24 1.92763 -0.00112 -0.00659 -0.00250 -0.00920 1.91843 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.012363 0.001800 NO RMS Displacement 0.004987 0.001200 NO Predicted change in Energy=-1.698639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.814388 2 1 0 0.000000 1.027948 2.186861 3 1 0 -0.890229 -0.513974 2.186861 4 1 0 0.890229 -0.513974 2.186861 5 6 0 0.000000 -1.710622 -0.604796 6 1 0 -0.890229 -2.233117 -0.244374 7 1 0 0.000000 -1.719143 -1.698113 8 1 0 0.890229 -2.233117 -0.244374 9 6 0 -1.481442 0.855311 -0.604796 10 1 0 -1.488822 1.887520 -0.244374 11 1 0 -1.488822 0.859572 -1.698113 12 1 0 -2.379051 0.345597 -0.244374 13 6 0 1.481442 0.855311 -0.604796 14 1 0 1.488822 1.887520 -0.244374 15 1 0 2.379051 0.345597 -0.244374 16 1 0 1.488822 0.859572 -1.698113 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093350 0.000000 3 H 1.093350 1.780458 0.000000 4 H 1.093350 1.780458 1.780458 0.000000 5 C 2.962884 3.910641 3.165095 3.165095 0.000000 6 H 3.165095 4.163888 2.977643 3.469350 1.093350 7 H 3.910641 4.758102 4.163888 4.163888 1.093350 8 H 3.165095 4.163888 3.469350 2.977643 1.093350 9 C 2.962884 3.165095 3.165095 3.910641 2.962884 10 H 3.165095 2.977643 3.469350 4.163888 3.910641 11 H 3.910641 4.163888 4.163888 4.758102 3.165095 12 H 3.165095 3.469350 2.977643 4.163888 3.165095 13 C 2.962884 3.165095 3.910641 3.165095 2.962884 14 H 3.165095 2.977643 4.163888 3.469350 3.910641 15 H 3.165095 3.469350 4.163888 2.977643 3.165095 16 H 3.910641 4.163888 4.758102 4.163888 3.165095 17 P 1.814388 2.416410 2.416410 2.416410 1.814388 6 7 8 9 10 6 H 0.000000 7 H 1.780458 0.000000 8 H 1.780458 1.780458 0.000000 9 C 3.165095 3.165095 3.910641 0.000000 10 H 4.163888 4.163888 4.758102 1.093350 0.000000 11 H 3.469350 2.977643 4.163888 1.093350 1.780458 12 H 2.977643 3.469350 4.163888 1.093350 1.780458 13 C 3.910641 3.165095 3.165095 2.962884 3.165095 14 H 4.758102 4.163888 4.163888 3.165095 2.977643 15 H 4.163888 3.469350 2.977643 3.910641 4.163888 16 H 4.163888 2.977643 3.469350 3.165095 3.469350 17 P 2.416410 2.416410 2.416410 1.814388 2.416410 11 12 13 14 15 11 H 0.000000 12 H 1.780458 0.000000 13 C 3.165095 3.910641 0.000000 14 H 3.469350 4.163888 1.093350 0.000000 15 H 4.163888 4.758102 1.093350 1.780458 0.000000 16 H 2.977643 4.163888 1.093350 1.780458 1.780458 17 P 2.416410 2.416410 1.814388 2.416410 2.416410 16 17 16 H 0.000000 17 P 2.416410 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 6 0 1.047538 1.047538 1.047538 2 1 0 1.682243 1.682243 0.423269 3 1 0 0.423269 1.682243 1.682243 4 1 0 1.682243 0.423269 1.682243 5 6 0 -1.047538 -1.047538 1.047538 6 1 0 -1.682243 -0.423269 1.682243 7 1 0 -1.682243 -1.682243 0.423269 8 1 0 -0.423269 -1.682243 1.682243 9 6 0 -1.047538 1.047538 -1.047538 10 1 0 -0.423269 1.682243 -1.682243 11 1 0 -1.682243 0.423269 -1.682243 12 1 0 -1.682243 1.682243 -0.423269 13 6 0 1.047538 -1.047538 -1.047538 14 1 0 1.682243 -0.423269 -1.682243 15 1 0 1.682243 -1.682243 -0.423269 16 1 0 0.423269 -1.682243 -1.682243 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3156565 3.3156565 3.3156565 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.9060377101 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 37 34 34 34 NBsUse= 139 1.00D-06 NBFU= 37 34 34 34 Initial guess read from the read-write file. 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48933214. SCF Done: E(RB3LYP) = -500.827166785 A.U. after 7 cycles Convg = 0.5996D-08 -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 6 0.000000000 0.000000000 0.000936458 2 1 0.000000000 -0.000011662 -0.000047226 3 1 0.000010099 0.000005831 -0.000047226 4 1 -0.000010099 0.000005831 -0.000047226 5 6 0.000000000 -0.000882901 -0.000312153 6 1 0.000010099 0.000046468 0.000010244 7 1 0.000000000 0.000040638 0.000026737 8 1 -0.000010099 0.000046468 0.000010244 9 6 -0.000764615 0.000441451 -0.000312153 10 1 0.000035193 -0.000031981 0.000010244 11 1 0.000035193 -0.000020319 0.000026737 12 1 0.000045293 -0.000014488 0.000010244 13 6 0.000764615 0.000441451 -0.000312153 14 1 -0.000035193 -0.000031981 0.000010244 15 1 -0.000045293 -0.000014488 0.000010244 16 1 -0.000035193 -0.000020319 0.000026737 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936458 RMS 0.000263320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000794781 RMS 0.000177265 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.82D-04 DEPred=-1.70D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 4.91D-02 DXNew= 1.4270D+00 1.4717D-01 Trust test= 1.07D+00 RLast= 4.91D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.09070 Eigenvalues --- 0.09070 0.09070 0.09116 0.09116 0.09116 Eigenvalues --- 0.09116 0.09116 0.09116 0.09116 0.09116 Eigenvalues --- 0.11760 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16656 0.16656 0.29469 Eigenvalues --- 0.36709 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.30348175D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11042 -0.11042 Iteration 1 RMS(Cart)= 0.00096720 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000279 ClnCor: largest displacement from symmetrization is 7.21D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06613 -0.00003 -0.00035 0.00017 -0.00018 2.06595 R2 2.06613 -0.00003 -0.00035 0.00017 -0.00018 2.06595 R3 2.06613 -0.00003 -0.00035 0.00017 -0.00018 2.06595 R4 3.42870 0.00079 0.00079 0.00252 0.00330 3.43200 R5 2.06613 -0.00003 -0.00035 0.00017 -0.00018 2.06595 R6 2.06613 -0.00003 -0.00035 0.00017 -0.00018 2.06595 R7 2.06613 -0.00003 -0.00035 0.00017 -0.00018 2.06595 R8 3.42870 0.00079 0.00079 0.00252 0.00330 3.43200 R9 2.06613 -0.00003 -0.00035 0.00017 -0.00018 2.06595 R10 2.06613 -0.00003 -0.00035 0.00017 -0.00018 2.06595 R11 2.06613 -0.00003 -0.00035 0.00017 -0.00018 2.06595 R12 3.42870 0.00079 0.00079 0.00252 0.00330 3.43200 R13 2.06613 -0.00003 -0.00035 0.00017 -0.00018 2.06595 R14 2.06613 -0.00003 -0.00035 0.00017 -0.00018 2.06595 R15 2.06613 -0.00003 -0.00035 0.00017 -0.00018 2.06595 R16 3.42870 0.00079 0.00079 0.00252 0.00330 3.43200 A1 1.90278 0.00004 0.00104 -0.00018 0.00085 1.90363 A2 1.90278 0.00004 0.00104 -0.00018 0.00085 1.90363 A3 1.91843 -0.00004 -0.00102 0.00018 -0.00084 1.91759 A4 1.90278 0.00004 0.00104 -0.00018 0.00085 1.90363 A5 1.91843 -0.00004 -0.00102 0.00018 -0.00084 1.91759 A6 1.91843 -0.00004 -0.00102 0.00018 -0.00084 1.91759 A7 1.90278 0.00004 0.00104 -0.00018 0.00085 1.90363 A8 1.90278 0.00004 0.00104 -0.00018 0.00085 1.90363 A9 1.91843 -0.00004 -0.00102 0.00018 -0.00084 1.91759 A10 1.90278 0.00004 0.00104 -0.00018 0.00085 1.90363 A11 1.91843 -0.00004 -0.00102 0.00018 -0.00084 1.91759 A12 1.91843 -0.00004 -0.00102 0.00018 -0.00084 1.91759 A13 1.90278 0.00004 0.00104 -0.00018 0.00085 1.90363 A14 1.90278 0.00004 0.00104 -0.00018 0.00085 1.90363 A15 1.91843 -0.00004 -0.00102 0.00018 -0.00084 1.91759 A16 1.90278 0.00004 0.00104 -0.00018 0.00085 1.90363 A17 1.91843 -0.00004 -0.00102 0.00018 -0.00084 1.91759 A18 1.91843 -0.00004 -0.00102 0.00018 -0.00084 1.91759 A19 1.90278 0.00004 0.00104 -0.00018 0.00085 1.90363 A20 1.90278 0.00004 0.00104 -0.00018 0.00085 1.90363 A21 1.91843 -0.00004 -0.00102 0.00018 -0.00084 1.91759 A22 1.90278 0.00004 0.00104 -0.00018 0.00085 1.90363 A23 1.91843 -0.00004 -0.00102 0.00018 -0.00084 1.91759 A24 1.91843 -0.00004 -0.00102 0.00018 -0.00084 1.91759 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.003301 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-5.697408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816135 2 1 0 0.000000 1.028173 2.187711 3 1 0 -0.890424 -0.514086 2.187711 4 1 0 0.890424 -0.514086 2.187711 5 6 0 0.000000 -1.712269 -0.605378 6 1 0 -0.890424 -2.233956 -0.244552 7 1 0 0.000000 -1.719869 -1.698608 8 1 0 0.890424 -2.233956 -0.244552 9 6 0 -1.482868 0.856134 -0.605378 10 1 0 -1.489450 1.888107 -0.244552 11 1 0 -1.489450 0.859935 -1.698608 12 1 0 -2.379874 0.345848 -0.244552 13 6 0 1.482868 0.856134 -0.605378 14 1 0 1.489450 1.888107 -0.244552 15 1 0 2.379874 0.345848 -0.244552 16 1 0 1.489450 0.859935 -1.698608 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093256 0.000000 3 H 1.093256 1.780848 0.000000 4 H 1.093256 1.780848 1.780848 0.000000 5 C 2.965736 3.912974 3.166992 3.166992 0.000000 6 H 3.166992 4.165361 2.978901 3.470629 1.093256 7 H 3.912974 4.759748 4.165361 4.165361 1.093256 8 H 3.166992 4.165361 3.470629 2.978901 1.093256 9 C 2.965736 3.166992 3.166992 3.912974 2.965736 10 H 3.166992 2.978901 3.470629 4.165361 3.912974 11 H 3.912974 4.165361 4.165361 4.759748 3.166992 12 H 3.166992 3.470629 2.978901 4.165361 3.166992 13 C 2.965736 3.166992 3.912974 3.166992 2.965736 14 H 3.166992 2.978901 4.165361 3.470629 3.912974 15 H 3.166992 3.470629 4.165361 2.978901 3.166992 16 H 3.912974 4.165361 4.759748 4.165361 3.166992 17 P 1.816135 2.417275 2.417275 2.417275 1.816135 6 7 8 9 10 6 H 0.000000 7 H 1.780848 0.000000 8 H 1.780848 1.780848 0.000000 9 C 3.166992 3.166992 3.912974 0.000000 10 H 4.165361 4.165361 4.759748 1.093256 0.000000 11 H 3.470629 2.978901 4.165361 1.093256 1.780848 12 H 2.978901 3.470629 4.165361 1.093256 1.780848 13 C 3.912974 3.166992 3.166992 2.965736 3.166992 14 H 4.759748 4.165361 4.165361 3.166992 2.978901 15 H 4.165361 3.470629 2.978901 3.912974 4.165361 16 H 4.165361 2.978901 3.470629 3.166992 3.470629 17 P 2.417275 2.417275 2.417275 1.816135 2.417275 11 12 13 14 15 11 H 0.000000 12 H 1.780848 0.000000 13 C 3.166992 3.912974 0.000000 14 H 3.470629 4.165361 1.093256 0.000000 15 H 4.165361 4.759748 1.093256 1.780848 0.000000 16 H 2.978901 4.165361 1.093256 1.780848 1.780848 17 P 2.417275 2.417275 1.816135 2.417275 2.417275 16 17 16 H 0.000000 17 P 2.417275 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 6 0 1.048546 1.048546 1.048546 2 1 0 1.682825 1.682825 0.423576 3 1 0 0.423576 1.682825 1.682825 4 1 0 1.682825 0.423576 1.682825 5 6 0 -1.048546 -1.048546 1.048546 6 1 0 -1.682825 -0.423576 1.682825 7 1 0 -1.682825 -1.682825 0.423576 8 1 0 -0.423576 -1.682825 1.682825 9 6 0 -1.048546 1.048546 -1.048546 10 1 0 -0.423576 1.682825 -1.682825 11 1 0 -1.682825 0.423576 -1.682825 12 1 0 -1.682825 1.682825 -0.423576 13 6 0 1.048546 -1.048546 -1.048546 14 1 0 1.682825 -0.423576 -1.682825 15 1 0 1.682825 -1.682825 -0.423576 16 1 0 0.423576 -1.682825 -1.682825 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3105173 3.3105173 3.3105173 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7329490665 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 37 34 34 34 NBsUse= 139 1.00D-06 NBFU= 37 34 34 34 Initial guess read from the read-write file. 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) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=48933214. SCF Done: E(RB3LYP) = -500.827173357 A.U. after 7 cycles Convg = 0.6716D-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 6 0.000000000 0.000000000 0.000101707 2 1 0.000000000 0.000004490 0.000020636 3 1 -0.000003889 -0.000002245 0.000020636 4 1 0.000003889 -0.000002245 0.000020636 5 6 0.000000000 -0.000095890 -0.000033902 6 1 -0.000003889 -0.000020204 -0.000004762 7 1 0.000000000 -0.000017959 -0.000011112 8 1 0.000003889 -0.000020204 -0.000004762 9 6 -0.000083043 0.000047945 -0.000033902 10 1 -0.000015553 0.000013470 -0.000004762 11 1 -0.000015553 0.000008979 -0.000011112 12 1 -0.000019442 0.000006734 -0.000004762 13 6 0.000083043 0.000047945 -0.000033902 14 1 0.000015553 0.000013470 -0.000004762 15 1 0.000019442 0.000006734 -0.000004762 16 1 0.000015553 0.000008979 -0.000011112 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101707 RMS 0.000030270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000163614 RMS 0.000037719 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -6.57D-06 DEPred=-5.70D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 7.82D-03 DXNew= 1.4270D+00 2.3475D-02 Trust test= 1.15D+00 RLast= 7.82D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.09070 Eigenvalues --- 0.09070 0.09070 0.09122 0.09122 0.09122 Eigenvalues --- 0.09122 0.09122 0.09122 0.09122 0.09122 Eigenvalues --- 0.12276 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16656 0.16656 0.24261 Eigenvalues --- 0.36839 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.38628263D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29074 -0.32228 0.03153 Iteration 1 RMS(Cart)= 0.00036437 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06595 0.00001 0.00005 -0.00002 0.00003 2.06598 R2 2.06595 0.00001 0.00005 -0.00002 0.00003 2.06598 R3 2.06595 0.00001 0.00005 -0.00002 0.00003 2.06598 R4 3.43200 0.00016 0.00074 0.00000 0.00074 3.43273 R5 2.06595 0.00001 0.00005 -0.00002 0.00003 2.06598 R6 2.06595 0.00001 0.00005 -0.00002 0.00003 2.06598 R7 2.06595 0.00001 0.00005 -0.00002 0.00003 2.06598 R8 3.43200 0.00016 0.00074 0.00000 0.00074 3.43273 R9 2.06595 0.00001 0.00005 -0.00002 0.00003 2.06598 R10 2.06595 0.00001 0.00005 -0.00002 0.00003 2.06598 R11 2.06595 0.00001 0.00005 -0.00002 0.00003 2.06598 R12 3.43200 0.00016 0.00074 0.00000 0.00074 3.43273 R13 2.06595 0.00001 0.00005 -0.00002 0.00003 2.06598 R14 2.06595 0.00001 0.00005 -0.00002 0.00003 2.06598 R15 2.06595 0.00001 0.00005 -0.00002 0.00003 2.06598 R16 3.43200 0.00016 0.00074 0.00000 0.00074 3.43273 A1 1.90363 -0.00002 -0.00005 -0.00001 -0.00006 1.90357 A2 1.90363 -0.00002 -0.00005 -0.00001 -0.00006 1.90357 A3 1.91759 0.00002 0.00005 0.00001 0.00005 1.91764 A4 1.90363 -0.00002 -0.00005 -0.00001 -0.00006 1.90357 A5 1.91759 0.00002 0.00005 0.00001 0.00005 1.91764 A6 1.91759 0.00002 0.00005 0.00001 0.00005 1.91764 A7 1.90363 -0.00002 -0.00005 -0.00001 -0.00006 1.90357 A8 1.90363 -0.00002 -0.00005 -0.00001 -0.00006 1.90357 A9 1.91759 0.00002 0.00005 0.00001 0.00005 1.91764 A10 1.90363 -0.00002 -0.00005 -0.00001 -0.00006 1.90357 A11 1.91759 0.00002 0.00005 0.00001 0.00005 1.91764 A12 1.91759 0.00002 0.00005 0.00001 0.00005 1.91764 A13 1.90363 -0.00002 -0.00005 -0.00001 -0.00006 1.90357 A14 1.90363 -0.00002 -0.00005 -0.00001 -0.00006 1.90357 A15 1.91759 0.00002 0.00005 0.00001 0.00005 1.91764 A16 1.90363 -0.00002 -0.00005 -0.00001 -0.00006 1.90357 A17 1.91759 0.00002 0.00005 0.00001 0.00005 1.91764 A18 1.91759 0.00002 0.00005 0.00001 0.00005 1.91764 A19 1.90363 -0.00002 -0.00005 -0.00001 -0.00006 1.90357 A20 1.90363 -0.00002 -0.00005 -0.00001 -0.00006 1.90357 A21 1.91759 0.00002 0.00005 0.00001 0.00005 1.91764 A22 1.90363 -0.00002 -0.00005 -0.00001 -0.00006 1.90357 A23 1.91759 0.00002 0.00005 0.00001 0.00005 1.91764 A24 1.91759 0.00002 0.00005 0.00001 0.00005 1.91764 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000852 0.001800 YES RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-2.442464D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8161 -DE/DX = 0.0002 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8161 -DE/DX = 0.0002 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8161 -DE/DX = 0.0002 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8161 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 109.07 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.07 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.8696 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.07 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.8696 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.8696 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.07 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.07 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.8696 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.07 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.8696 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.8696 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.07 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.07 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.8696 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.07 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.8696 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.8696 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.07 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.07 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.8696 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.07 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.8696 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.8696 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 180.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 180.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.816135 2 1 0 0.000000 1.028173 2.187711 3 1 0 -0.890424 -0.514086 2.187711 4 1 0 0.890424 -0.514086 2.187711 5 6 0 0.000000 -1.712269 -0.605378 6 1 0 -0.890424 -2.233956 -0.244552 7 1 0 0.000000 -1.719869 -1.698608 8 1 0 0.890424 -2.233956 -0.244552 9 6 0 -1.482868 0.856134 -0.605378 10 1 0 -1.489450 1.888107 -0.244552 11 1 0 -1.489450 0.859935 -1.698608 12 1 0 -2.379874 0.345848 -0.244552 13 6 0 1.482868 0.856134 -0.605378 14 1 0 1.489450 1.888107 -0.244552 15 1 0 2.379874 0.345848 -0.244552 16 1 0 1.489450 0.859935 -1.698608 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093256 0.000000 3 H 1.093256 1.780848 0.000000 4 H 1.093256 1.780848 1.780848 0.000000 5 C 2.965736 3.912974 3.166992 3.166992 0.000000 6 H 3.166992 4.165361 2.978901 3.470629 1.093256 7 H 3.912974 4.759748 4.165361 4.165361 1.093256 8 H 3.166992 4.165361 3.470629 2.978901 1.093256 9 C 2.965736 3.166992 3.166992 3.912974 2.965736 10 H 3.166992 2.978901 3.470629 4.165361 3.912974 11 H 3.912974 4.165361 4.165361 4.759748 3.166992 12 H 3.166992 3.470629 2.978901 4.165361 3.166992 13 C 2.965736 3.166992 3.912974 3.166992 2.965736 14 H 3.166992 2.978901 4.165361 3.470629 3.912974 15 H 3.166992 3.470629 4.165361 2.978901 3.166992 16 H 3.912974 4.165361 4.759748 4.165361 3.166992 17 P 1.816135 2.417275 2.417275 2.417275 1.816135 6 7 8 9 10 6 H 0.000000 7 H 1.780848 0.000000 8 H 1.780848 1.780848 0.000000 9 C 3.166992 3.166992 3.912974 0.000000 10 H 4.165361 4.165361 4.759748 1.093256 0.000000 11 H 3.470629 2.978901 4.165361 1.093256 1.780848 12 H 2.978901 3.470629 4.165361 1.093256 1.780848 13 C 3.912974 3.166992 3.166992 2.965736 3.166992 14 H 4.759748 4.165361 4.165361 3.166992 2.978901 15 H 4.165361 3.470629 2.978901 3.912974 4.165361 16 H 4.165361 2.978901 3.470629 3.166992 3.470629 17 P 2.417275 2.417275 2.417275 1.816135 2.417275 11 12 13 14 15 11 H 0.000000 12 H 1.780848 0.000000 13 C 3.166992 3.912974 0.000000 14 H 3.470629 4.165361 1.093256 0.000000 15 H 4.165361 4.759748 1.093256 1.780848 0.000000 16 H 2.978901 4.165361 1.093256 1.780848 1.780848 17 P 2.417275 2.417275 1.816135 2.417275 2.417275 16 17 16 H 0.000000 17 P 2.417275 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 6 0 1.048546 1.048546 1.048546 2 1 0 1.682825 1.682825 0.423576 3 1 0 0.423576 1.682825 1.682825 4 1 0 1.682825 0.423576 1.682825 5 6 0 -1.048546 -1.048546 1.048546 6 1 0 -1.682825 -0.423576 1.682825 7 1 0 -1.682825 -1.682825 0.423576 8 1 0 -0.423576 -1.682825 1.682825 9 6 0 -1.048546 1.048546 -1.048546 10 1 0 -0.423576 1.682825 -1.682825 11 1 0 -1.682825 0.423576 -1.682825 12 1 0 -1.682825 1.682825 -0.423576 13 6 0 1.048546 -1.048546 -1.048546 14 1 0 1.682825 -0.423576 -1.682825 15 1 0 1.682825 -1.682825 -0.423576 16 1 0 0.423576 -1.682825 -1.682825 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3105173 3.3105173 3.3105173 ********************************************************************** 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 -- -77.34264 -10.37614 -10.37614 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80810 -4.96964 -4.96964 -4.96964 -0.99292 Alpha occ. eigenvalues -- -0.89093 -0.89093 -0.89093 -0.73283 -0.63389 Alpha occ. eigenvalues -- -0.63389 -0.63389 -0.60243 -0.60243 -0.57890 Alpha occ. eigenvalues -- -0.57890 -0.57890 -0.53920 -0.53920 -0.53920 Alpha virt. eigenvalues -- -0.10993 -0.10993 -0.10993 -0.10173 -0.05079 Alpha virt. eigenvalues -- -0.04118 -0.04118 -0.03842 -0.03842 -0.03842 Alpha virt. eigenvalues -- 0.00630 0.00630 0.00630 0.02560 0.02560 Alpha virt. eigenvalues -- 0.02560 0.19741 0.19741 0.19741 0.24755 Alpha virt. eigenvalues -- 0.24755 0.29694 0.43555 0.43555 0.43555 Alpha virt. eigenvalues -- 0.46699 0.46699 0.46699 0.47374 0.56957 Alpha virt. eigenvalues -- 0.56957 0.57693 0.57693 0.57693 0.68540 Alpha virt. eigenvalues -- 0.68540 0.68540 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71086 0.71626 0.71626 0.71626 0.74123 Alpha virt. eigenvalues -- 0.74123 0.81644 0.81644 0.81644 1.09605 Alpha virt. eigenvalues -- 1.09605 1.09605 1.22836 1.22836 1.22836 Alpha virt. eigenvalues -- 1.23802 1.30762 1.30762 1.50625 1.50625 Alpha virt. eigenvalues -- 1.50625 1.75153 1.85198 1.85198 1.85198 Alpha virt. eigenvalues -- 1.85296 1.87367 1.87367 1.87942 1.87942 Alpha virt. eigenvalues -- 1.87942 1.93234 1.93234 1.93234 1.96591 Alpha virt. eigenvalues -- 1.96591 1.96591 2.14744 2.14744 2.14744 Alpha virt. eigenvalues -- 2.19208 2.19208 2.19208 2.19510 2.19510 Alpha virt. eigenvalues -- 2.41843 2.47386 2.47386 2.47386 2.61150 Alpha virt. eigenvalues -- 2.61150 2.65380 2.65380 2.65380 2.67392 Alpha virt. eigenvalues -- 2.67392 2.67392 2.95859 3.00697 3.00697 Alpha virt. eigenvalues -- 3.00697 3.22442 3.22442 3.22442 3.24324 Alpha virt. eigenvalues -- 3.24324 3.25122 3.25122 3.25122 3.35008 Alpha virt. eigenvalues -- 4.26261 4.27366 4.27366 4.27366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135276 0.377549 0.377549 0.377549 -0.032300 -0.001802 2 H 0.377549 0.484053 -0.016313 -0.016313 0.001673 0.000006 3 H 0.377549 -0.016313 0.484053 -0.016313 -0.001802 0.000790 4 H 0.377549 -0.016313 -0.016313 0.484053 -0.001802 -0.000138 5 C -0.032300 0.001673 -0.001802 -0.001802 5.135276 0.377549 6 H -0.001802 0.000006 0.000790 -0.000138 0.377549 0.484053 7 H 0.001673 -0.000030 0.000006 0.000006 0.377549 -0.016313 8 H -0.001802 0.000006 -0.000138 0.000790 0.377549 -0.016313 9 C -0.032300 -0.001802 -0.001802 0.001673 -0.032300 -0.001802 10 H -0.001802 0.000790 -0.000138 0.000006 0.001673 0.000006 11 H 0.001673 0.000006 0.000006 -0.000030 -0.001802 -0.000138 12 H -0.001802 -0.000138 0.000790 0.000006 -0.001802 0.000790 13 C -0.032300 -0.001802 0.001673 -0.001802 -0.032300 0.001673 14 H -0.001802 0.000790 0.000006 -0.000138 0.001673 -0.000030 15 H -0.001802 -0.000138 0.000006 0.000790 -0.001802 0.000006 16 H 0.001673 0.000006 -0.000030 0.000006 -0.001802 0.000006 17 P 0.345142 -0.021534 -0.021534 -0.021534 0.345142 -0.021534 7 8 9 10 11 12 1 C 0.001673 -0.001802 -0.032300 -0.001802 0.001673 -0.001802 2 H -0.000030 0.000006 -0.001802 0.000790 0.000006 -0.000138 3 H 0.000006 -0.000138 -0.001802 -0.000138 0.000006 0.000790 4 H 0.000006 0.000790 0.001673 0.000006 -0.000030 0.000006 5 C 0.377549 0.377549 -0.032300 0.001673 -0.001802 -0.001802 6 H -0.016313 -0.016313 -0.001802 0.000006 -0.000138 0.000790 7 H 0.484053 -0.016313 -0.001802 0.000006 0.000790 -0.000138 8 H -0.016313 0.484053 0.001673 -0.000030 0.000006 0.000006 9 C -0.001802 0.001673 5.135276 0.377549 0.377549 0.377549 10 H 0.000006 -0.000030 0.377549 0.484053 -0.016313 -0.016313 11 H 0.000790 0.000006 0.377549 -0.016313 0.484053 -0.016313 12 H -0.000138 0.000006 0.377549 -0.016313 -0.016313 0.484053 13 C -0.001802 -0.001802 -0.032300 -0.001802 -0.001802 0.001673 14 H 0.000006 0.000006 -0.001802 0.000790 -0.000138 0.000006 15 H -0.000138 0.000790 0.001673 0.000006 0.000006 -0.000030 16 H 0.000790 -0.000138 -0.001802 -0.000138 0.000790 0.000006 17 P -0.021534 -0.021534 0.345142 -0.021534 -0.021534 -0.021534 13 14 15 16 17 1 C -0.032300 -0.001802 -0.001802 0.001673 0.345142 2 H -0.001802 0.000790 -0.000138 0.000006 -0.021534 3 H 0.001673 0.000006 0.000006 -0.000030 -0.021534 4 H -0.001802 -0.000138 0.000790 0.000006 -0.021534 5 C -0.032300 0.001673 -0.001802 -0.001802 0.345142 6 H 0.001673 -0.000030 0.000006 0.000006 -0.021534 7 H -0.001802 0.000006 -0.000138 0.000790 -0.021534 8 H -0.001802 0.000006 0.000790 -0.000138 -0.021534 9 C -0.032300 -0.001802 0.001673 -0.001802 0.345142 10 H -0.001802 0.000790 0.000006 -0.000138 -0.021534 11 H -0.001802 -0.000138 0.000006 0.000790 -0.021534 12 H 0.001673 0.000006 -0.000030 0.000006 -0.021534 13 C 5.135276 0.377549 0.377549 0.377549 0.345142 14 H 0.377549 0.484053 -0.016313 -0.016313 -0.021534 15 H 0.377549 -0.016313 0.484053 -0.016313 -0.021534 16 H 0.377549 -0.016313 -0.016313 0.484053 -0.021534 17 P 0.345142 -0.021534 -0.021534 -0.021534 13.154639 Mulliken atomic charges: 1 1 C -0.510375 2 H 0.193192 3 H 0.193192 4 H 0.193192 5 C -0.510375 6 H 0.193192 7 H 0.193192 8 H 0.193192 9 C -0.510375 10 H 0.193192 11 H 0.193192 12 H 0.193192 13 C -0.510375 14 H 0.193192 15 H 0.193192 16 H 0.193192 17 P 0.723193 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069202 5 C 0.069202 9 C 0.069202 13 C 0.069202 17 P 0.723193 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 602.8395 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= -31.2742 YY= -31.2742 ZZ= -31.2742 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= 1.9419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8019 YYYY= -246.8019 ZZZZ= -246.8019 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4155 XXZZ= -74.4155 YYZZ= -74.4155 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627329490665D+02 E-N=-1.693685039656D+03 KE= 4.978571802724D+02 Symmetry A KE= 2.853344097529D+02 Symmetry B1 KE= 7.084092350650D+01 Symmetry B2 KE= 7.084092350650D+01 Symmetry B3 KE= 7.084092350651D+01 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\21 -Jan-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[P(CH3)4]+ Opti misation\\1,1\C,0.0000000015,0.0000000019,1.8161351093\H,0.0000000008, 1.0281728786,2.1877106613\H,-0.8904238281,-0.5140864366,2.1877106636\H ,0.8904238326,-0.514086435,2.1877106622\C,0.0000000011,-1.7122686019,- 0.6053783671\H,-0.8904238285,-2.2339555394,-0.2445515415\H,0.000000000 2,-1.719869102,-1.6986075689\H,0.8904238322,-2.2339555378,-0.244551543 \C,-1.482868108,0.8561342986,-0.6053783687\H,-1.4894503339,1.888107424 7,-0.2445515454\H,-1.4894503341,0.8599345469,-1.6986075704\H,-2.379874 1628,0.3458481095,-0.2445515431\C,1.4828681055,0.8561343013,-0.6053783 711\H,1.48945033,1.8881074275,-0.2445515479\H,2.3798741618,0.345848113 9,-0.244551547\H,1.4894503298,0.8599345497,-1.6986075729\P,0.,0.,0.000 0000006\\Version=EM64L-G09RevC.01\State=1-A1\HF=-500.8271734\RMSD=6.71 6e-10\RMSF=3.027e-05\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=T D [O(P1),4C3(C1),6SGD(H2)]\\@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 3 minutes 0.7 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:32:27 2013.