Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63960/Gau-21491.inp -scrdir=/home/scan-user-1/run/63960/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21492. 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 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729190.cx1b/rwf ----------------------------------- # opt b3lyp/6-31g 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=6,11=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=6,11=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]_opt ------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.9399 -1.10551 0. H 1.58325 -0.0967 0.00002 H 1.58323 -1.60989 -0.87366 H 1.58323 -1.60992 0.87364 C 3.99322 -2.55746 0. H 3.63654 -3.06186 -0.87365 H 5.06322 -2.55747 0. H 3.63654 -3.06186 0.87365 C 3.99324 -0.37957 1.2574 H 5.06324 -0.37975 1.2575 H 3.63675 0.62929 1.25731 H 3.63641 -0.88386 2.13106 C 3.99324 -0.37957 -1.2574 H 5.06324 -0.37789 -1.25643 H 3.63817 -0.8851 -2.13105 H 3.63499 0.62867 -1.25838 P 3.4799 -1.10553 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) 1.54 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) 1.54 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) 1.54 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) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 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) 109.4713 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) 109.4713 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) 109.4713 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) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9989 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9989 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0011 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9989 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9989 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0011 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9999 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9998 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0001 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9999 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0001 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9999 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0001 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9999 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9999 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9889 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9889 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0111 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0111 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9889 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9889 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9889 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0111 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9889 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.8889 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.1111 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 59.8889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.1111 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.8889 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 179.8889 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.8889 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.8889 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.1111 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 1.939899 -1.105509 0.000000 2 1 0 1.583246 -0.096698 0.000020 3 1 0 1.583227 -1.609890 -0.873661 4 1 0 1.583226 -1.609924 0.873642 5 6 0 3.993215 -2.557460 0.000000 6 1 0 3.636540 -3.061859 -0.873650 7 1 0 5.063215 -2.557472 -0.000002 8 1 0 3.636545 -3.061858 0.873653 9 6 0 3.993242 -0.379571 1.257405 10 1 0 5.063242 -0.379754 1.257502 11 1 0 3.636747 0.629295 1.257307 12 1 0 3.636409 -0.883857 2.131056 13 6 0 3.993242 -0.379571 -1.257405 14 1 0 5.063240 -0.377890 -1.256427 15 1 0 3.638167 -0.885098 -2.131055 16 1 0 3.634991 0.628672 -1.258384 17 15 0 3.479899 -1.105528 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 2.514810 3.444314 2.732986 2.732969 0.000000 6 H 2.732976 3.710996 2.514817 3.062228 1.070000 7 H 3.444314 4.262112 3.710998 3.710987 1.070000 8 H 2.732979 3.710989 3.062258 2.514802 1.070000 9 C 2.514809 2.732968 3.444314 2.732987 2.514809 10 H 3.444314 3.711032 4.262112 3.710953 2.732887 11 H 2.733067 2.514897 3.711054 3.062392 3.444314 12 H 2.732888 3.062094 3.710931 2.514722 2.733067 13 C 2.514809 2.732986 2.732968 3.444314 2.514809 14 H 3.444313 3.710537 3.711445 4.262111 2.733877 15 H 2.733878 3.063618 2.515778 3.711651 2.732077 16 H 2.732078 2.513842 3.060868 3.710335 3.444313 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 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 3.444314 2.732978 2.732976 0.000000 10 H 3.710926 2.514712 3.062105 1.070000 0.000000 11 H 4.262112 3.710947 3.711038 1.070000 1.747303 12 H 3.711058 3.062380 2.514906 1.070000 1.747303 13 C 2.732978 2.732976 3.444314 2.514810 2.733068 14 H 3.063605 2.515787 3.711655 2.732078 2.513930 15 H 2.513833 3.060879 3.710330 3.444314 3.710597 16 H 3.710531 3.711451 4.262112 2.733879 3.063741 17 P 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732888 3.444315 0.000000 14 H 3.060746 3.710376 1.070000 0.000000 15 H 3.711386 4.262112 1.070000 1.747303 0.000000 16 H 2.515692 3.711611 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604337 1.416451 -0.006653 2 1 0 -0.183514 2.140409 0.002014 3 1 0 1.217823 1.546552 0.860301 4 1 0 1.198598 1.546548 -0.886896 5 6 0 1.133915 -1.041959 -0.012502 6 1 0 1.747418 -0.911863 0.854441 7 1 0 0.714018 -2.026116 -0.007877 8 1 0 1.728160 -0.911857 -0.892756 9 6 0 -0.882983 -0.187239 -1.247751 10 1 0 -1.302725 -1.171463 -1.243228 11 1 0 -1.670946 0.536595 -1.238966 12 1 0 -0.288778 -0.056944 -2.128003 13 6 0 -0.855269 -0.187252 1.266906 14 1 0 -1.276735 -1.170743 1.270568 15 1 0 -0.241357 -0.059070 2.133844 16 1 0 -1.641962 0.537952 1.276559 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G (6D, 7F) There are 73 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 182 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.4471193159 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=4717957. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.465183772 A.U. after 11 cycles Convg = 0.4041D-08 -V/T = 1.9962 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.29614 -10.34895 -10.34895 -10.34895 -10.34893 Alpha occ. eigenvalues -- -6.82308 -4.98043 -4.98043 -4.98043 -1.13237 Alpha occ. eigenvalues -- -0.95132 -0.95132 -0.95130 -0.74210 -0.69713 Alpha occ. eigenvalues -- -0.69713 -0.69712 -0.64183 -0.64183 -0.59452 Alpha occ. eigenvalues -- -0.59451 -0.59451 -0.56587 -0.56587 -0.56587 Alpha virt. eigenvalues -- -0.11934 -0.07563 -0.07563 -0.07562 -0.02973 Alpha virt. eigenvalues -- -0.02973 -0.02973 -0.02660 -0.02659 0.03451 Alpha virt. eigenvalues -- 0.03451 0.03451 0.07216 0.07216 0.07217 Alpha virt. eigenvalues -- 0.13389 0.21280 0.21280 0.21280 0.29427 Alpha virt. eigenvalues -- 0.29429 0.32687 0.50307 0.50308 0.50308 Alpha virt. eigenvalues -- 0.55974 0.55974 0.55975 0.56328 0.67478 Alpha virt. eigenvalues -- 0.67479 0.67480 0.76074 0.77605 0.77606 Alpha virt. eigenvalues -- 0.77606 0.78796 0.78796 0.78797 0.82072 Alpha virt. eigenvalues -- 0.82073 0.83712 0.83712 0.83712 1.17318 Alpha virt. eigenvalues -- 1.26146 1.26147 1.26152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.648915 0.370265 0.370250 0.370259 -0.132236 -0.008177 2 H 0.370265 0.423542 -0.005116 -0.005117 0.005512 0.000183 3 H 0.370250 -0.005116 0.423525 -0.005117 -0.008178 -0.000123 4 H 0.370259 -0.005117 -0.005117 0.423541 -0.008166 -0.000385 5 C -0.132236 0.005512 -0.008178 -0.008166 5.648744 0.370267 6 H -0.008177 0.000183 -0.000123 -0.000385 0.370267 0.423572 7 H 0.005509 -0.000115 0.000182 0.000183 0.370264 -0.005117 8 H -0.008186 0.000183 -0.000385 -0.000123 0.370261 -0.005126 9 C -0.132242 -0.008176 0.005509 -0.008185 -0.132182 0.005511 10 H 0.005512 0.000183 -0.000115 0.000183 -0.008179 0.000183 11 H -0.008180 -0.000123 0.000182 -0.000385 0.005509 -0.000115 12 H -0.008166 -0.000385 0.000183 -0.000123 -0.008187 0.000183 13 C -0.132242 -0.008178 -0.008172 0.005511 -0.132193 -0.008186 14 H 0.005511 0.000183 0.000182 -0.000115 -0.008170 -0.000383 15 H -0.008168 -0.000382 -0.000124 0.000181 -0.008182 -0.000121 16 H -0.008186 -0.000121 -0.000388 0.000184 0.005510 0.000183 17 P 0.255870 -0.028286 -0.028255 -0.028276 0.255854 -0.028272 7 8 9 10 11 12 1 C 0.005509 -0.008186 -0.132242 0.005512 -0.008180 -0.008166 2 H -0.000115 0.000183 -0.008176 0.000183 -0.000123 -0.000385 3 H 0.000182 -0.000385 0.005509 -0.000115 0.000182 0.000183 4 H 0.000183 -0.000123 -0.008185 0.000183 -0.000385 -0.000123 5 C 0.370264 0.370261 -0.132182 -0.008179 0.005509 -0.008187 6 H -0.005117 -0.005126 0.005511 0.000183 -0.000115 0.000183 7 H 0.423548 -0.005118 -0.008180 -0.000123 0.000183 -0.000385 8 H -0.005118 0.423576 -0.008171 -0.000385 0.000183 -0.000123 9 C -0.008180 -0.008171 5.648874 0.370263 0.370247 0.370266 10 H -0.000123 -0.000385 0.370263 0.423560 -0.005121 -0.005116 11 H 0.000183 0.000183 0.370247 -0.005121 0.423522 -0.005117 12 H -0.000385 -0.000123 0.370266 -0.005116 -0.005117 0.423543 13 C -0.008176 0.005511 -0.132242 -0.008176 -0.008177 0.005511 14 H -0.000125 0.000182 -0.008180 -0.000121 -0.000388 0.000184 15 H -0.000387 0.000184 0.005511 0.000183 0.000183 -0.000115 16 H 0.000182 -0.000115 -0.008172 -0.000382 -0.000124 0.000181 17 P -0.028279 -0.028274 0.255861 -0.028291 -0.028235 -0.028291 13 14 15 16 17 1 C -0.132242 0.005511 -0.008168 -0.008186 0.255870 2 H -0.008178 0.000183 -0.000382 -0.000121 -0.028286 3 H -0.008172 0.000182 -0.000124 -0.000388 -0.028255 4 H 0.005511 -0.000115 0.000181 0.000184 -0.028276 5 C -0.132193 -0.008170 -0.008182 0.005510 0.255854 6 H -0.008186 -0.000383 -0.000121 0.000183 -0.028272 7 H -0.008176 -0.000125 -0.000387 0.000182 -0.028279 8 H 0.005511 0.000182 0.000184 -0.000115 -0.028274 9 C -0.132242 -0.008180 0.005511 -0.008172 0.255861 10 H -0.008176 -0.000121 0.000183 -0.000382 -0.028291 11 H -0.008177 -0.000388 0.000183 -0.000124 -0.028235 12 H 0.005511 0.000184 -0.000115 0.000181 -0.028291 13 C 5.648929 0.370253 0.370261 0.370254 0.255862 14 H 0.370253 0.423540 -0.005115 -0.005119 -0.028280 15 H 0.370261 -0.005115 0.423537 -0.005116 -0.028291 16 H 0.370254 -0.005119 -0.005116 0.423515 -0.028248 17 P 0.255862 -0.028280 -0.028291 -0.028248 14.042015 Mulliken atomic charges: 1 1 C -0.586308 2 H 0.255950 3 H 0.255959 4 H 0.255948 5 C -0.586247 6 H 0.255923 7 H 0.255954 8 H 0.255928 9 C -0.586312 10 H 0.255945 11 H 0.255955 12 H 0.255956 13 C -0.586347 14 H 0.255960 15 H 0.255963 16 H 0.255960 17 P 0.273812 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.181550 5 C 0.181557 9 C 0.181544 13 C 0.181537 17 P 0.273812 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 474.3704 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.8834 YY= -32.8835 ZZ= -32.8834 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= -0.0001 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1900 YYY= -0.8860 ZZZ= -0.0475 XYY= -1.2518 XXY= 0.5775 XXZ= 0.0351 XZZ= 1.4409 YZZ= 0.3096 YYZ= 0.0128 XYZ= -0.0054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.1034 YYYY= -187.7549 ZZZZ= -188.3256 XXXY= -2.6674 XXXZ= 0.1299 YYYX= 1.2398 YYYZ= -0.0048 ZZZX= -0.0646 ZZZY= -0.0566 XXYY= -61.3346 XXZZ= -60.7632 YYZZ= -67.1111 XXYZ= 0.0612 YYXZ= -0.0655 ZZXY= 1.4276 N-N= 3.004471193159D+02 E-N=-1.771335310664D+03 KE= 5.023805753516D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.218897403 -0.000071366 -0.000013777 2 1 -0.018396453 0.010910979 0.000011664 3 1 -0.018417834 -0.005387674 -0.009439292 4 1 -0.018410469 -0.005403323 0.009441922 5 6 0.072933150 -0.206588523 -0.000011384 6 1 0.001012962 -0.019063190 -0.009443233 7 1 0.016397820 -0.013723005 -0.000003012 8 1 0.000999990 -0.019053532 0.009443455 9 6 0.072973330 0.103263008 0.178730442 10 1 0.016421804 0.006870199 0.011886795 11 1 0.000954663 0.017717069 0.011897105 12 1 0.000995404 0.001376470 0.021341037 13 6 0.072977166 0.103239930 -0.178693639 14 1 0.016426602 0.006878676 -0.011891084 15 1 0.000991710 0.001378244 -0.021348691 16 1 0.000963001 0.017737700 -0.011934888 17 15 0.000074558 -0.000081659 0.000026580 ------------------------------------------------------------------- Cartesian Forces: Max 0.218897403 RMS 0.062189910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.274162280 RMS 0.061329840 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 --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08568 0.08568 0.08568 Eigenvalues --- 0.08568 0.08568 0.08568 0.08568 0.08568 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 0.16259 0.16259 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 0.64821 0.64821 0.64821 0.64821 RFO step: Lambda=-3.23514522D-01 EMin= 4.60355376D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.07447235 RMS(Int)= 0.00010170 Iteration 2 RMS(Cart)= 0.00007376 RMS(Int)= 0.00005989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01642 0.00000 0.01205 0.01205 2.03406 R2 2.02201 0.01639 0.00000 0.01203 0.01203 2.03404 R3 2.02201 0.01639 0.00000 0.01204 0.01204 2.03405 R4 2.91018 0.27412 0.00000 0.14414 0.14414 3.05432 R5 2.02201 0.01636 0.00000 0.01201 0.01201 2.03402 R6 2.02201 0.01640 0.00000 0.01204 0.01204 2.03405 R7 2.02201 0.01636 0.00000 0.01201 0.01201 2.03402 R8 2.91018 0.27410 0.00000 0.14413 0.14413 3.05430 R9 2.02201 0.01642 0.00000 0.01206 0.01206 2.03406 R10 2.02201 0.01639 0.00000 0.01203 0.01203 2.03404 R11 2.02201 0.01644 0.00000 0.01208 0.01208 2.03408 R12 2.91018 0.27414 0.00000 0.14415 0.14415 3.05433 R13 2.02201 0.01643 0.00000 0.01206 0.01206 2.03407 R14 2.02201 0.01645 0.00000 0.01208 0.01208 2.03409 R15 2.02201 0.01640 0.00000 0.01205 0.01205 2.03405 R16 2.91018 0.27416 0.00000 0.14416 0.14416 3.05434 A1 1.91063 -0.01389 0.00000 -0.01468 -0.01479 1.89585 A2 1.91063 -0.01388 0.00000 -0.01468 -0.01478 1.89585 A3 1.91063 0.01384 0.00000 0.01462 0.01451 1.92514 A4 1.91063 -0.01386 0.00000 -0.01464 -0.01475 1.89588 A5 1.91063 0.01391 0.00000 0.01470 0.01458 1.92522 A6 1.91063 0.01389 0.00000 0.01468 0.01457 1.92520 A7 1.91063 -0.01384 0.00000 -0.01463 -0.01474 1.89589 A8 1.91063 -0.01376 0.00000 -0.01454 -0.01464 1.89599 A9 1.91063 0.01378 0.00000 0.01456 0.01445 1.92508 A10 1.91063 -0.01383 0.00000 -0.01462 -0.01473 1.89591 A11 1.91063 0.01390 0.00000 0.01469 0.01458 1.92521 A12 1.91063 0.01375 0.00000 0.01453 0.01442 1.92506 A13 1.91063 -0.01386 0.00000 -0.01464 -0.01475 1.89589 A14 1.91063 -0.01387 0.00000 -0.01466 -0.01477 1.89586 A15 1.91063 0.01390 0.00000 0.01469 0.01458 1.92521 A16 1.91063 -0.01387 0.00000 -0.01466 -0.01477 1.89587 A17 1.91063 0.01385 0.00000 0.01463 0.01452 1.92515 A18 1.91063 0.01385 0.00000 0.01463 0.01452 1.92515 A19 1.91063 -0.01388 0.00000 -0.01466 -0.01477 1.89586 A20 1.91063 -0.01388 0.00000 -0.01466 -0.01477 1.89586 A21 1.91063 0.01390 0.00000 0.01469 0.01458 1.92521 A22 1.91063 -0.01389 0.00000 -0.01468 -0.01479 1.89584 A23 1.91063 0.01384 0.00000 0.01462 0.01451 1.92515 A24 1.91063 0.01391 0.00000 0.01470 0.01458 1.92522 A25 1.91063 0.00002 0.00000 0.00002 0.00002 1.91065 A26 1.91063 -0.00004 0.00000 -0.00005 -0.00005 1.91058 A27 1.91063 -0.00003 0.00000 -0.00003 -0.00003 1.91060 A28 1.91063 0.00001 0.00000 0.00001 0.00001 1.91065 A29 1.91063 -0.00001 0.00000 -0.00001 -0.00001 1.91063 A30 1.91063 0.00005 0.00000 0.00005 0.00005 1.91068 D1 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D2 1.04718 0.00000 0.00000 -0.00001 -0.00001 1.04717 D3 -1.04722 -0.00002 0.00000 -0.00002 -0.00002 -1.04724 D4 -1.04722 -0.00002 0.00000 -0.00003 -0.00003 -1.04724 D5 3.14157 -0.00002 0.00000 -0.00003 -0.00003 3.14155 D6 1.04718 -0.00003 0.00000 -0.00004 -0.00004 1.04714 D7 1.04718 0.00002 0.00000 0.00003 0.00003 1.04721 D8 -1.04722 0.00002 0.00000 0.00003 0.00003 -1.04719 D9 3.14157 0.00001 0.00000 0.00001 0.00001 3.14159 D10 1.04719 0.00001 0.00000 0.00001 0.00001 1.04721 D11 3.14159 -0.00002 0.00000 -0.00003 -0.00003 3.14156 D12 -1.04720 0.00003 0.00000 0.00004 0.00004 -1.04716 D13 3.14159 0.00001 0.00000 0.00001 0.00001 -3.14159 D14 -1.04720 -0.00003 0.00000 -0.00003 -0.00003 -1.04723 D15 1.04720 0.00003 0.00000 0.00003 0.00004 1.04723 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04719 -0.00004 0.00000 -0.00004 -0.00004 1.04715 D18 3.14159 0.00002 0.00000 0.00003 0.00003 -3.14157 D19 3.14140 0.00002 0.00000 0.00003 0.00003 3.14143 D20 1.04700 0.00002 0.00000 0.00003 0.00003 1.04703 D21 -1.04739 -0.00001 0.00000 -0.00001 -0.00001 -1.04740 D22 -1.04739 0.00005 0.00000 0.00006 0.00006 -1.04733 D23 3.14140 0.00004 0.00000 0.00005 0.00006 3.14145 D24 1.04700 0.00002 0.00000 0.00002 0.00002 1.04703 D25 1.04700 0.00002 0.00000 0.00003 0.00003 1.04703 D26 -1.04739 0.00002 0.00000 0.00002 0.00002 -1.04737 D27 3.14140 -0.00001 0.00000 -0.00001 -0.00001 3.14139 D28 3.13965 -0.00001 0.00000 -0.00001 -0.00001 3.13964 D29 -1.04914 0.00000 0.00000 -0.00001 -0.00001 -1.04914 D30 1.04526 0.00003 0.00000 0.00004 0.00004 1.04530 D31 -1.04914 -0.00002 0.00000 -0.00002 -0.00002 -1.04916 D32 1.04526 -0.00001 0.00000 -0.00002 -0.00002 1.04524 D33 3.13965 0.00002 0.00000 0.00003 0.00003 3.13968 D34 1.04526 -0.00004 0.00000 -0.00005 -0.00005 1.04521 D35 3.13965 -0.00003 0.00000 -0.00004 -0.00004 3.13961 D36 -1.04914 0.00000 0.00000 0.00000 0.00000 -1.04914 Item Value Threshold Converged? Maximum Force 0.274162 0.000450 NO RMS Force 0.061330 0.000300 NO Maximum Displacement 0.176004 0.001800 NO RMS Displacement 0.074463 0.001200 NO Predicted change in Energy=-1.376281D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863658 -1.105503 0.000011 2 1 0 1.490209 -0.095984 0.000045 3 1 0 1.490090 -1.610180 -0.874241 4 1 0 1.490114 -1.610231 0.874247 5 6 0 4.018680 -2.629384 -0.000010 6 1 0 3.667264 -3.149680 -0.874276 7 1 0 5.094939 -2.645082 -0.000011 8 1 0 3.667255 -3.149669 0.874260 9 6 0 4.018647 -0.343637 1.319718 10 1 0 5.094913 -0.335936 1.333430 11 1 0 3.667376 0.673711 1.333178 12 1 0 3.667085 -0.840488 2.207501 13 6 0 4.018664 -0.343638 -1.319710 14 1 0 5.094930 -0.334101 -1.332349 15 1 0 3.668848 -0.841729 -2.207492 16 1 0 3.665686 0.673109 -1.334304 17 15 0 3.479934 -1.105548 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076379 0.000000 3 H 1.076368 1.748474 0.000000 4 H 1.076370 1.748477 1.748488 0.000000 5 C 2.639381 3.579285 2.863010 2.862978 0.000000 6 H 2.862871 3.850852 2.666486 3.188608 1.076356 7 H 3.579312 4.414971 3.851004 3.850974 1.076373 8 H 2.862845 3.850814 3.188624 2.666423 1.076357 9 C 2.639326 2.862842 3.579272 2.862898 2.639379 10 H 3.579280 3.850893 4.415003 3.850876 2.862908 11 H 2.862923 2.666407 3.850900 3.188648 3.579280 12 H 2.862794 3.188406 3.850826 2.666321 2.863018 13 C 2.639347 2.862895 2.862911 3.579283 2.639364 14 H 3.579297 3.850453 3.851379 4.415005 2.863872 15 H 2.863801 3.189956 2.667408 3.851570 2.862004 16 H 2.862020 2.665462 3.187207 3.850253 3.579302 17 P 1.616276 2.231193 2.231241 2.231230 1.616268 6 7 8 9 10 6 H 0.000000 7 H 1.748489 0.000000 8 H 1.748536 1.748496 0.000000 9 C 3.579240 2.862995 2.862818 0.000000 10 H 3.850883 2.666500 3.188438 1.076380 0.000000 11 H 4.414881 3.850937 3.850823 1.076368 1.748499 12 H 3.850938 3.188799 2.666430 1.076390 1.748503 13 C 2.862824 2.862973 3.579218 2.639428 2.863132 14 H 3.189913 2.667538 3.851597 2.862156 2.665780 15 H 2.665352 3.187285 3.850166 3.579338 3.850664 16 H 3.850369 3.851427 4.414905 2.863945 3.190245 17 P 2.231128 2.231234 2.231108 1.616282 2.231252 11 12 13 14 15 11 H 0.000000 12 H 1.748495 0.000000 13 C 2.862904 3.579342 0.000000 14 H 3.187261 3.850417 1.076383 0.000000 15 H 3.851351 4.414993 1.076393 1.748505 0.000000 16 H 2.667483 3.851669 1.076374 1.748489 1.748485 17 P 2.231199 2.231216 1.616287 2.231257 2.231216 16 17 16 H 0.000000 17 P 2.231255 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333038 1.169810 1.064384 2 1 0 0.521916 2.097705 0.552596 3 1 0 -0.495915 1.310458 1.736413 4 1 0 1.204031 0.912359 1.642021 5 6 0 -0.279930 -1.382590 0.788960 6 1 0 -1.115193 -1.268146 1.458125 7 1 0 -0.503431 -2.171774 0.091956 8 1 0 0.584814 -1.666191 1.363706 9 6 0 1.256533 -0.194040 -0.997924 10 1 0 1.048957 -0.971108 -1.713236 11 1 0 1.454764 0.719847 -1.530919 12 1 0 2.137041 -0.465353 -0.441407 13 6 0 -1.309639 0.406819 -0.855410 14 1 0 -1.542632 -0.363054 -1.570679 15 1 0 -2.155911 0.537647 -0.203237 16 1 0 -1.138399 1.327937 -1.385316 17 15 0 -0.000003 -0.000021 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0845214 4.0844256 4.0843082 Standard basis: 6-31G (6D, 7F) There are 73 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 182 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.5436425430 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4717957. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.596708245 A.U. after 13 cycles Convg = 0.6682D-08 -V/T = 1.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.133708971 -0.000003931 0.000008217 2 1 -0.011414817 0.008558328 -0.000027523 3 1 -0.011367576 -0.004303113 -0.007446731 4 1 -0.011395224 -0.004302936 0.007439715 5 6 0.044510400 -0.126145897 0.000024639 6 1 -0.000211988 -0.012138784 -0.007432282 7 1 0.011908977 -0.007801414 -0.000019611 8 1 -0.000244070 -0.012159120 0.007432615 9 6 0.044612642 0.063059774 0.109291319 10 1 0.011847519 0.003878361 0.006748490 11 1 -0.000267094 0.012514293 0.006751961 12 1 -0.000244222 -0.000337869 0.014232159 13 6 0.044551296 0.062994957 -0.109180258 14 1 0.011882110 0.003939359 -0.006766143 15 1 -0.000283989 -0.000378201 -0.014224390 16 1 -0.000275947 0.012499495 -0.006776610 17 15 0.000100954 0.000126698 -0.000055567 ------------------------------------------------------------------- Cartesian Forces: Max 0.133708971 RMS 0.038088943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.167886586 RMS 0.037578156 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= -1.32D-01 DEPred=-1.38D-01 R= 9.56D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.56D-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)= 0.10984706 RMS(Int)= 0.01957472 Iteration 2 RMS(Cart)= 0.03902294 RMS(Int)= 0.00033171 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00033171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03406 0.01199 0.02411 0.00000 0.02411 2.05817 R2 2.03404 0.01201 0.02407 0.00000 0.02407 2.05811 R3 2.03405 0.01201 0.02408 0.00000 0.02408 2.05812 R4 3.05432 0.16789 0.28828 0.00000 0.28828 3.34260 R5 2.03402 0.01198 0.02402 0.00000 0.02402 2.05804 R6 2.03405 0.01201 0.02409 0.00000 0.02409 2.05814 R7 2.03402 0.01200 0.02403 0.00000 0.02403 2.05804 R8 3.05430 0.16785 0.28825 0.00000 0.28825 3.34256 R9 2.03406 0.01196 0.02411 0.00000 0.02411 2.05818 R10 2.03404 0.01199 0.02407 0.00000 0.02407 2.05811 R11 2.03408 0.01198 0.02415 0.00000 0.02415 2.05823 R12 3.05433 0.16782 0.28830 0.00000 0.28830 3.34263 R13 2.03407 0.01200 0.02412 0.00000 0.02412 2.05819 R14 2.03409 0.01200 0.02416 0.00000 0.02416 2.05825 R15 2.03405 0.01199 0.02409 0.00000 0.02409 2.05814 R16 3.05434 0.16771 0.28832 0.00000 0.28832 3.34266 A1 1.89585 -0.00784 -0.02957 0.00000 -0.03016 1.86569 A2 1.89585 -0.00784 -0.02957 0.00000 -0.03015 1.86569 A3 1.92514 0.00764 0.02902 0.00000 0.02838 1.95352 A4 1.89588 -0.00782 -0.02951 0.00000 -0.03010 1.86578 A5 1.92522 0.00755 0.02917 0.00000 0.02853 1.95374 A6 1.92520 0.00761 0.02913 0.00000 0.02849 1.95369 A7 1.89589 -0.00780 -0.02948 0.00000 -0.03007 1.86583 A8 1.89599 -0.00782 -0.02929 0.00000 -0.02987 1.86612 A9 1.92508 0.00760 0.02890 0.00000 0.02827 1.95335 A10 1.89591 -0.00779 -0.02946 0.00000 -0.03004 1.86586 A11 1.92521 0.00750 0.02916 0.00000 0.02852 1.95373 A12 1.92506 0.00762 0.02884 0.00000 0.02821 1.95327 A13 1.89589 -0.00775 -0.02950 0.00000 -0.03009 1.86580 A14 1.89586 -0.00779 -0.02954 0.00000 -0.03013 1.86574 A15 1.92521 0.00747 0.02916 0.00000 0.02852 1.95373 A16 1.89587 -0.00779 -0.02953 0.00000 -0.03012 1.86575 A17 1.92515 0.00753 0.02904 0.00000 0.02840 1.95355 A18 1.92515 0.00764 0.02904 0.00000 0.02840 1.95356 A19 1.89586 -0.00777 -0.02955 0.00000 -0.03013 1.86573 A20 1.89586 -0.00779 -0.02955 0.00000 -0.03014 1.86572 A21 1.92521 0.00755 0.02916 0.00000 0.02851 1.95373 A22 1.89584 -0.00778 -0.02959 0.00000 -0.03017 1.86567 A23 1.92515 0.00756 0.02902 0.00000 0.02839 1.95353 A24 1.92522 0.00754 0.02917 0.00000 0.02853 1.95374 A25 1.91065 -0.00002 0.00004 0.00000 0.00004 1.91070 A26 1.91058 0.00006 -0.00010 0.00000 -0.00010 1.91049 A27 1.91060 -0.00002 -0.00006 0.00000 -0.00006 1.91054 A28 1.91065 -0.00001 0.00003 0.00000 0.00003 1.91068 A29 1.91063 0.00001 -0.00001 0.00000 -0.00001 1.91061 A30 1.91068 -0.00003 0.00010 0.00000 0.00010 1.91078 D1 3.14157 0.00002 -0.00001 0.00000 -0.00001 3.14156 D2 1.04717 0.00001 -0.00001 0.00000 -0.00001 1.04716 D3 -1.04724 0.00002 -0.00004 0.00000 -0.00004 -1.04727 D4 -1.04724 0.00001 -0.00005 0.00000 -0.00006 -1.04730 D5 3.14155 0.00000 -0.00006 0.00000 -0.00006 3.14149 D6 1.04714 0.00000 -0.00008 0.00000 -0.00008 1.04705 D7 1.04721 0.00000 0.00006 0.00000 0.00006 1.04726 D8 -1.04719 -0.00001 0.00005 0.00000 0.00005 -1.04713 D9 3.14159 -0.00001 0.00003 0.00000 0.00003 -3.14157 D10 1.04721 0.00000 0.00002 0.00000 0.00002 1.04723 D11 3.14156 0.00005 -0.00005 0.00000 -0.00005 3.14151 D12 -1.04716 0.00002 0.00008 0.00000 0.00008 -1.04708 D13 -3.14159 -0.00003 0.00001 0.00000 0.00001 -3.14158 D14 -1.04723 0.00002 -0.00006 0.00000 -0.00006 -1.04730 D15 1.04723 -0.00001 0.00007 0.00000 0.00007 1.04730 D16 -1.04720 -0.00003 -0.00001 0.00000 -0.00001 -1.04721 D17 1.04715 0.00002 -0.00008 0.00000 -0.00008 1.04707 D18 -3.14157 -0.00001 0.00005 0.00000 0.00005 -3.14152 D19 3.14143 0.00000 0.00006 0.00000 0.00006 3.14149 D20 1.04703 -0.00001 0.00005 0.00000 0.00005 1.04708 D21 -1.04740 0.00000 -0.00001 0.00000 -0.00001 -1.04741 D22 -1.04733 -0.00002 0.00012 0.00000 0.00012 -1.04721 D23 3.14145 -0.00003 0.00011 0.00000 0.00011 3.14157 D24 1.04703 -0.00002 0.00005 0.00000 0.00005 1.04707 D25 1.04703 0.00000 0.00006 0.00000 0.00006 1.04709 D26 -1.04737 0.00000 0.00005 0.00000 0.00005 -1.04732 D27 3.14139 0.00000 -0.00002 0.00000 -0.00002 3.14137 D28 3.13964 0.00002 -0.00002 0.00000 -0.00002 3.13962 D29 -1.04914 0.00000 -0.00002 0.00000 -0.00001 -1.04916 D30 1.04530 -0.00003 0.00008 0.00000 0.00008 1.04537 D31 -1.04916 0.00004 -0.00004 0.00000 -0.00004 -1.04919 D32 1.04524 0.00002 -0.00003 0.00000 -0.00003 1.04521 D33 3.13968 -0.00001 0.00006 0.00000 0.00006 3.13974 D34 1.04521 0.00004 -0.00010 0.00000 -0.00010 1.04511 D35 3.13961 0.00001 -0.00009 0.00000 -0.00009 3.13952 D36 -1.04914 -0.00001 0.00000 0.00000 0.00000 -1.04914 Item Value Threshold Converged? Maximum Force 0.167887 0.000450 NO RMS Force 0.037578 0.000300 NO Maximum Displacement 0.351298 0.001800 NO RMS Displacement 0.148686 0.001200 NO Predicted change in Energy=-7.418220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.711184 -1.105484 0.000036 2 1 0 1.304509 -0.095120 0.000098 3 1 0 1.304191 -1.610459 -0.874896 4 1 0 1.304265 -1.610545 0.874962 5 6 0 4.069619 -2.773233 -0.000034 6 1 0 3.728868 -3.324888 -0.875040 7 1 0 5.157727 -2.820155 -0.000034 8 1 0 3.728830 -3.324858 0.874978 9 6 0 4.069450 -0.271769 1.444351 10 1 0 5.157575 -0.248379 1.485162 11 1 0 3.728771 0.761889 1.484797 12 1 0 3.728573 -0.753537 2.359770 13 6 0 4.069505 -0.271776 -1.444328 14 1 0 5.157638 -0.246607 -1.484070 15 1 0 3.730353 -0.754783 -2.359745 16 1 0 3.727221 0.761322 -1.486018 17 15 0 3.480011 -1.105590 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089137 0.000000 3 H 1.089105 1.749819 0.000000 4 H 1.089112 1.749828 1.749858 0.000000 5 C 2.888529 3.849431 3.124903 3.124843 0.000000 6 H 3.124509 4.132164 2.969566 3.446763 1.089068 7 H 3.849513 4.719439 4.132613 4.132547 1.089119 8 H 3.124426 4.132064 3.446752 2.969408 1.089070 9 C 2.888346 3.124415 3.849371 3.124544 2.888524 10 H 3.849395 4.132193 4.719503 4.132292 3.124795 11 H 3.124460 2.969148 4.132163 3.446530 3.849415 12 H 3.124431 3.446397 4.132192 2.969241 3.124766 13 C 2.888414 3.124544 3.124626 3.849410 2.888472 14 H 3.849452 4.131864 4.132824 4.719517 3.125698 15 H 3.125477 3.448004 2.970391 4.132985 3.123696 16 H 3.123736 2.968428 3.445271 4.131670 3.849475 17 P 1.768827 2.398720 2.398864 2.398830 1.768805 6 7 8 9 10 6 H 0.000000 7 H 1.749866 0.000000 8 H 1.750018 1.749891 0.000000 9 C 3.849299 3.124878 3.124349 0.000000 10 H 4.132392 2.969821 3.446499 1.089141 0.000000 11 H 4.719171 4.132515 4.131995 1.089105 1.749893 12 H 4.132292 3.447037 2.969225 1.089170 1.749906 13 C 3.124358 3.124812 3.849227 2.888678 3.125117 14 H 3.447914 2.970776 4.133065 3.124169 2.969233 15 H 2.968129 3.445489 4.131431 3.849602 4.132399 16 H 4.131634 4.132973 4.719234 3.125933 3.448669 17 P 2.398526 2.398847 2.398464 1.768845 2.398897 11 12 13 14 15 11 H 0.000000 12 H 1.749885 0.000000 13 C 3.124794 3.849609 0.000000 14 H 3.445707 4.132107 1.089149 0.000000 15 H 4.132893 4.719516 1.089178 1.749911 0.000000 16 H 2.970816 4.133387 1.089122 1.749861 1.749852 17 P 2.398739 2.398788 1.768860 2.398913 2.398789 16 17 16 H 0.000000 17 P 2.398907 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374449 1.234279 1.210315 2 1 0 0.588464 2.199737 0.753908 3 1 0 -0.451214 1.388014 1.903709 4 1 0 1.244565 0.967014 1.808339 5 6 0 -0.335919 -1.536649 0.809145 6 1 0 -1.181583 -1.460615 1.491158 7 1 0 -0.572186 -2.327586 0.098668 8 1 0 0.514390 -1.881497 1.395770 9 6 0 1.380467 -0.196197 -1.088426 10 1 0 1.192646 -0.949522 -1.852267 11 1 0 1.622598 0.729213 -1.609133 12 1 0 2.278795 -0.503571 -0.554740 13 6 0 -1.418993 0.498569 -0.931001 14 1 0 -1.684657 -0.234185 -1.691750 15 1 0 -2.295471 0.629525 -0.297798 16 1 0 -1.256194 1.444477 -1.445725 17 15 0 -0.000012 -0.000067 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4496178 3.4493822 3.4490765 Standard basis: 6-31G (6D, 7F) There are 73 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 182 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.6039082358 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4717957. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.710987898 A.U. after 12 cycles Convg = 0.8175D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.042317205 -0.000005449 0.000023026 2 1 0.001220703 0.004156699 0.000000617 3 1 0.001280496 -0.002097240 -0.003587998 4 1 0.001247056 -0.002069552 0.003605561 5 6 0.014048799 -0.039808696 0.000006237 6 1 -0.002384753 0.000440109 -0.003604560 7 1 0.003512520 0.002569040 0.000003873 8 1 -0.002379340 0.000433070 0.003607513 9 6 0.014132137 0.019927869 0.034567553 10 1 0.003469334 -0.001300102 -0.002247559 11 1 -0.002378377 0.002872804 -0.002229750 12 1 -0.002359494 -0.003351953 0.001371473 13 6 0.014057247 0.019909868 -0.034538955 14 1 0.003471978 -0.001285149 0.002238189 15 1 -0.002358105 -0.003346701 -0.001348255 16 1 -0.002394975 0.002847510 0.002244089 17 15 0.000131981 0.000107874 -0.000111054 ------------------------------------------------------------------- Cartesian Forces: Max 0.042317205 RMS 0.012027176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038568950 RMS 0.008727294 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 --- 0.04604 0.04604 0.04604 0.04604 0.08238 Eigenvalues --- 0.08238 0.08238 0.08239 0.08239 0.08239 Eigenvalues --- 0.08239 0.08241 0.08311 0.08312 0.08313 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 0.16258 0.16260 0.16651 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 0.44534 0.64821 0.64821 0.64821 RFO step: Lambda=-3.73969304D-03 EMin= 4.60355322D-02 Quartic linear search produced a step of 0.48353. Iteration 1 RMS(Cart)= 0.06115657 RMS(Int)= 0.00021254 Iteration 2 RMS(Cart)= 0.00019191 RMS(Int)= 0.00015312 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05817 0.00340 0.01166 0.00469 0.01634 2.07452 R2 2.05811 0.00338 0.01164 0.00458 0.01621 2.07432 R3 2.05812 0.00339 0.01164 0.00460 0.01624 2.07436 R4 3.34260 0.03857 0.13939 0.01332 0.15271 3.49531 R5 2.05804 0.00342 0.01162 0.00475 0.01637 2.07441 R6 2.05814 0.00340 0.01165 0.00464 0.01629 2.07443 R7 2.05804 0.00342 0.01162 0.00476 0.01637 2.07442 R8 3.34256 0.03855 0.13938 0.01330 0.15268 3.49524 R9 2.05818 0.00335 0.01166 0.00453 0.01619 2.07437 R10 2.05811 0.00339 0.01164 0.00463 0.01626 2.07437 R11 2.05823 0.00338 0.01168 0.00463 0.01630 2.07454 R12 3.34263 0.03853 0.13940 0.01328 0.15268 3.49532 R13 2.05819 0.00336 0.01166 0.00453 0.01620 2.07439 R14 2.05825 0.00335 0.01168 0.00449 0.01617 2.07442 R15 2.05814 0.00337 0.01165 0.00455 0.01620 2.07434 R16 3.34266 0.03845 0.13941 0.01317 0.15259 3.49525 A1 1.86569 0.00279 -0.01458 0.03082 0.01597 1.88165 A2 1.86569 0.00276 -0.01458 0.03057 0.01572 1.88141 A3 1.95352 -0.00251 0.01372 -0.02801 -0.01457 1.93894 A4 1.86578 0.00279 -0.01455 0.03080 0.01596 1.88174 A5 1.95374 -0.00262 0.01379 -0.02863 -0.01513 1.93861 A6 1.95369 -0.00255 0.01378 -0.02822 -0.01474 1.93896 A7 1.86583 0.00278 -0.01454 0.03070 0.01589 1.88172 A8 1.86612 0.00273 -0.01444 0.03036 0.01565 1.88177 A9 1.95335 -0.00252 0.01367 -0.02805 -0.01467 1.93868 A10 1.86586 0.00277 -0.01453 0.03051 0.01571 1.88157 A11 1.95373 -0.00258 0.01379 -0.02813 -0.01463 1.93910 A12 1.95327 -0.00251 0.01364 -0.02812 -0.01477 1.93849 A13 1.86580 0.00280 -0.01455 0.03074 0.01592 1.88171 A14 1.86574 0.00279 -0.01457 0.03067 0.01583 1.88156 A15 1.95373 -0.00260 0.01379 -0.02822 -0.01472 1.93901 A16 1.86575 0.00278 -0.01456 0.03061 0.01577 1.88152 A17 1.95355 -0.00257 0.01373 -0.02819 -0.01475 1.93881 A18 1.95356 -0.00254 0.01373 -0.02829 -0.01485 1.93871 A19 1.86573 0.00279 -0.01457 0.03060 0.01575 1.88148 A20 1.86572 0.00281 -0.01457 0.03084 0.01599 1.88170 A21 1.95373 -0.00259 0.01379 -0.02833 -0.01484 1.93889 A22 1.86567 0.00280 -0.01459 0.03070 0.01584 1.88151 A23 1.95353 -0.00254 0.01373 -0.02801 -0.01458 1.93895 A24 1.95374 -0.00260 0.01379 -0.02845 -0.01495 1.93879 A25 1.91070 -0.00004 0.00002 -0.00041 -0.00039 1.91031 A26 1.91049 0.00003 -0.00005 -0.00005 -0.00010 1.91039 A27 1.91054 0.00000 -0.00003 0.00003 0.00000 1.91054 A28 1.91068 -0.00001 0.00001 -0.00001 0.00000 1.91068 A29 1.91061 0.00004 -0.00001 0.00037 0.00037 1.91098 A30 1.91078 -0.00002 0.00005 0.00007 0.00012 1.91090 D1 3.14156 0.00000 0.00000 -0.00005 -0.00006 3.14150 D2 1.04716 0.00001 -0.00001 0.00025 0.00024 1.04741 D3 -1.04727 0.00002 -0.00002 0.00017 0.00016 -1.04712 D4 -1.04730 0.00000 -0.00003 0.00003 0.00000 -1.04730 D5 3.14149 0.00002 -0.00003 0.00033 0.00030 -3.14140 D6 1.04705 0.00002 -0.00004 0.00025 0.00021 1.04726 D7 1.04726 -0.00002 0.00003 -0.00009 -0.00007 1.04720 D8 -1.04713 0.00000 0.00003 0.00021 0.00023 -1.04690 D9 -3.14157 0.00000 0.00001 0.00013 0.00015 -3.14142 D10 1.04723 0.00000 0.00001 0.00001 0.00002 1.04725 D11 3.14151 0.00001 -0.00003 -0.00031 -0.00034 3.14117 D12 -1.04708 0.00000 0.00004 -0.00001 0.00003 -1.04705 D13 -3.14158 0.00000 0.00001 0.00024 0.00025 -3.14133 D14 -1.04730 0.00001 -0.00003 -0.00008 -0.00011 -1.04741 D15 1.04730 0.00000 0.00003 0.00022 0.00026 1.04756 D16 -1.04721 0.00000 0.00000 0.00018 0.00018 -1.04703 D17 1.04707 0.00001 -0.00004 -0.00014 -0.00018 1.04689 D18 -3.14152 0.00000 0.00003 0.00017 0.00019 -3.14132 D19 3.14149 -0.00001 0.00003 -0.00005 -0.00002 3.14147 D20 1.04708 0.00002 0.00003 0.00049 0.00051 1.04760 D21 -1.04741 -0.00001 -0.00001 0.00000 -0.00001 -1.04741 D22 -1.04721 -0.00002 0.00006 0.00006 0.00012 -1.04709 D23 3.14157 0.00002 0.00005 0.00061 0.00066 -3.14096 D24 1.04707 -0.00001 0.00002 0.00012 0.00014 1.04721 D25 1.04709 -0.00001 0.00003 -0.00002 0.00001 1.04710 D26 -1.04732 0.00003 0.00002 0.00052 0.00055 -1.04677 D27 3.14137 0.00000 -0.00001 0.00003 0.00003 3.14140 D28 3.13962 0.00001 -0.00001 -0.00006 -0.00007 3.13956 D29 -1.04916 -0.00002 -0.00001 -0.00031 -0.00032 -1.04948 D30 1.04537 -0.00001 0.00004 -0.00006 -0.00002 1.04535 D31 -1.04919 0.00002 -0.00002 -0.00007 -0.00009 -1.04928 D32 1.04521 -0.00001 -0.00002 -0.00033 -0.00034 1.04487 D33 3.13974 -0.00001 0.00003 -0.00007 -0.00005 3.13970 D34 1.04511 0.00002 -0.00005 -0.00003 -0.00008 1.04503 D35 3.13952 0.00000 -0.00004 -0.00029 -0.00033 3.13919 D36 -1.04914 0.00000 0.00000 -0.00003 -0.00004 -1.04917 Item Value Threshold Converged? Maximum Force 0.038569 0.000450 NO RMS Force 0.008727 0.000300 NO Maximum Displacement 0.152237 0.001800 NO RMS Displacement 0.060998 0.001200 NO Predicted change in Energy=-4.761253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630624 -1.105560 0.000035 2 1 0 1.235488 -0.081352 0.000012 3 1 0 1.235854 -1.617756 -0.886941 4 1 0 1.235679 -1.617522 0.887091 5 6 0 4.096319 -2.849448 0.000044 6 1 0 3.744870 -3.392398 -0.886916 7 1 0 5.193606 -2.880992 0.000206 8 1 0 3.744766 -3.392029 0.887195 9 6 0 4.096487 -0.233642 1.510266 10 1 0 5.193747 -0.217987 1.537425 11 1 0 3.745025 0.805934 1.537214 12 1 0 3.745129 -0.730535 2.423943 13 6 0 4.096437 -0.233458 -1.510446 14 1 0 5.193709 -0.216037 -1.536459 15 1 0 3.746955 -0.731255 -2.424276 16 1 0 3.743336 0.805524 -1.538237 17 15 0 3.480260 -1.105460 -0.000155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097786 0.000000 3 H 1.097685 1.774041 0.000000 4 H 1.097705 1.773902 1.774032 0.000000 5 C 3.020066 3.980793 3.238220 3.238481 0.000000 6 H 3.238263 4.248137 3.073193 3.548707 1.097729 7 H 3.980829 4.848162 4.248128 4.248306 1.097740 8 H 3.237991 4.247841 3.548273 3.073173 1.097734 9 C 3.020186 3.238731 3.980652 3.238471 3.020466 10 H 3.980854 4.248543 4.847867 4.248285 3.239208 11 H 3.238429 3.073767 4.248145 3.548608 3.980969 12 H 3.238380 3.548969 4.248008 3.073434 3.238581 13 C 3.020323 3.238773 3.238515 3.980924 3.020759 14 H 3.980910 4.248105 4.248683 4.848068 3.240364 15 H 3.239791 3.550635 3.074884 4.249368 3.238228 16 H 3.237603 3.072793 3.547385 4.247554 3.981172 17 P 1.849637 2.467347 2.467022 2.467298 1.849600 6 7 8 9 10 6 H 0.000000 7 H 1.774079 0.000000 8 H 1.774111 1.773991 0.000000 9 C 3.980937 3.239199 3.238415 0.000000 10 H 4.248947 3.074839 3.549208 1.097707 0.000000 11 H 4.847927 4.249024 4.247990 1.097711 1.774037 12 H 4.248211 3.549232 3.073295 1.097798 1.774010 13 C 3.239027 3.239643 3.981071 3.020712 3.239420 14 H 3.551101 3.076252 4.249760 3.238324 3.073884 15 H 3.073299 3.548560 4.248007 3.981258 4.248732 16 H 4.248150 4.249763 4.847904 3.240054 3.551191 17 P 2.467073 2.467400 2.466931 1.849642 2.467346 11 12 13 14 15 11 H 0.000000 12 H 1.773986 0.000000 13 C 3.239144 3.981196 0.000000 14 H 3.548320 4.248279 1.097719 0.000000 15 H 4.249277 4.848219 1.097736 1.773913 0.000000 16 H 3.075451 4.249511 1.097696 1.774028 1.773914 17 P 2.467191 2.467180 1.849606 2.467227 2.467289 16 17 16 H 0.000000 17 P 2.467137 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154494 -0.228513 1.828715 2 1 0 -0.315070 0.602009 2.371742 3 1 0 -0.330554 -1.158390 2.152705 4 1 0 1.208046 -0.275484 2.133308 5 6 0 0.804303 -1.421099 -0.868744 6 1 0 0.330743 -2.372021 -0.592164 7 1 0 0.728316 -1.312520 -1.958455 8 1 0 1.869338 -1.488951 -0.611611 9 6 0 0.830721 1.576238 -0.496605 10 1 0 0.754994 1.738769 -1.579569 11 1 0 0.373364 2.438770 0.005223 12 1 0 1.896330 1.560834 -0.233166 13 6 0 -1.789369 0.073337 -0.463147 14 1 0 -1.912082 0.210930 -1.545273 15 1 0 -2.308554 -0.851945 -0.181501 16 1 0 -2.293775 0.907921 0.040819 17 15 0 -0.000133 0.000020 -0.000224 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1878733 3.1874838 3.1869828 Standard basis: 6-31G (6D, 7F) There are 73 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 182 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.3323930806 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4717957. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.723869686 A.U. after 13 cycles Convg = 0.4166D-08 -V/T = 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.014331034 0.000079719 -0.000008800 2 1 0.003973683 -0.001546281 -0.000009882 3 1 0.003906056 0.000744040 0.001312574 4 1 0.003935444 0.000723438 -0.001333266 5 6 0.004809364 -0.013561382 0.000002873 6 1 -0.000589161 0.003973215 0.001316607 7 1 -0.002756572 0.003224765 -0.000018389 8 1 -0.000625683 0.003958279 -0.001342634 9 6 0.004750248 0.006755707 0.011728455 10 1 -0.002741276 -0.001597172 -0.002757036 11 1 -0.000607616 -0.003113771 -0.002804220 12 1 -0.000548522 -0.000827277 -0.004130262 13 6 0.004790385 0.006753208 -0.011740162 14 1 -0.002738866 -0.001609222 0.002766535 15 1 -0.000590163 -0.000846180 0.004094673 16 1 -0.000602387 -0.003115313 0.002809541 17 15 -0.000033901 0.000004226 0.000113393 ------------------------------------------------------------------- Cartesian Forces: Max 0.014331034 RMS 0.004513582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003265307 RMS 0.002098947 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= -1.29D-02 DEPred=-4.76D-03 R= 2.71D+00 SS= 1.41D+00 RLast= 3.19D-01 DXNew= 8.4853D-01 9.5825D-01 Trust test= 2.71D+00 RLast= 3.19D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08308 Eigenvalues --- 0.08313 0.08315 0.08350 0.08351 0.08351 Eigenvalues --- 0.08351 0.08351 0.08352 0.08352 0.08353 Eigenvalues --- 0.14939 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16258 0.16259 0.27174 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 0.38495 0.64821 0.64821 0.64821 RFO step: Lambda=-1.85173644D-03 EMin= 4.60354223D-02 Quartic linear search produced a step of 0.11928. Iteration 1 RMS(Cart)= 0.00930823 RMS(Int)= 0.00021881 Iteration 2 RMS(Cart)= 0.00020220 RMS(Int)= 0.00011870 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07452 -0.00287 0.00195 -0.00857 -0.00662 2.06790 R2 2.07432 -0.00281 0.00193 -0.00839 -0.00645 2.06787 R3 2.07436 -0.00283 0.00194 -0.00844 -0.00650 2.06786 R4 3.49531 0.00252 0.01821 0.00578 0.02400 3.51931 R5 2.07441 -0.00284 0.00195 -0.00848 -0.00653 2.06788 R6 2.07443 -0.00285 0.00194 -0.00849 -0.00655 2.06788 R7 2.07442 -0.00284 0.00195 -0.00848 -0.00653 2.06789 R8 3.49524 0.00255 0.01821 0.00584 0.02405 3.51929 R9 2.07437 -0.00283 0.00193 -0.00843 -0.00650 2.06787 R10 2.07437 -0.00282 0.00194 -0.00842 -0.00648 2.06790 R11 2.07454 -0.00289 0.00194 -0.00861 -0.00667 2.06787 R12 3.49532 0.00252 0.01821 0.00580 0.02401 3.51933 R13 2.07439 -0.00283 0.00193 -0.00843 -0.00650 2.06789 R14 2.07442 -0.00284 0.00193 -0.00844 -0.00651 2.06791 R15 2.07434 -0.00283 0.00193 -0.00842 -0.00649 2.06785 R16 3.49525 0.00253 0.01820 0.00583 0.02403 3.51928 A1 1.88165 0.00324 0.00190 0.01966 0.02135 1.90300 A2 1.88141 0.00327 0.00188 0.01988 0.02153 1.90295 A3 1.93894 -0.00310 -0.00174 -0.01882 -0.02078 1.91816 A4 1.88174 0.00321 0.00190 0.01941 0.02110 1.90284 A5 1.93861 -0.00302 -0.00180 -0.01830 -0.02033 1.91829 A6 1.93896 -0.00306 -0.00176 -0.01860 -0.02058 1.91838 A7 1.88172 0.00324 0.00190 0.01965 0.02133 1.90304 A8 1.88177 0.00323 0.00187 0.01959 0.02124 1.90301 A9 1.93868 -0.00307 -0.00175 -0.01870 -0.02067 1.91801 A10 1.88157 0.00326 0.00187 0.01992 0.02158 1.90316 A11 1.93910 -0.00308 -0.00175 -0.01869 -0.02066 1.91844 A12 1.93849 -0.00306 -0.00176 -0.01856 -0.02054 1.91795 A13 1.88171 0.00324 0.00190 0.01966 0.02134 1.90305 A14 1.88156 0.00321 0.00189 0.01946 0.02114 1.90270 A15 1.93901 -0.00303 -0.00176 -0.01837 -0.02035 1.91866 A16 1.88152 0.00326 0.00188 0.01981 0.02147 1.90299 A17 1.93881 -0.00311 -0.00176 -0.01891 -0.02090 1.91791 A18 1.93871 -0.00304 -0.00177 -0.01842 -0.02041 1.91830 A19 1.88148 0.00323 0.00188 0.01960 0.02126 1.90274 A20 1.88170 0.00325 0.00191 0.01973 0.02141 1.90312 A21 1.93889 -0.00304 -0.00177 -0.01845 -0.02044 1.91845 A22 1.88151 0.00326 0.00189 0.01980 0.02147 1.90297 A23 1.93895 -0.00306 -0.00174 -0.01857 -0.02053 1.91842 A24 1.93879 -0.00311 -0.00178 -0.01887 -0.02088 1.91791 A25 1.91031 -0.00001 -0.00005 0.00002 -0.00002 1.91028 A26 1.91039 0.00000 -0.00001 0.00007 0.00006 1.91045 A27 1.91054 0.00000 0.00000 -0.00011 -0.00011 1.91043 A28 1.91068 0.00004 0.00000 0.00041 0.00041 1.91109 A29 1.91098 -0.00002 0.00004 -0.00018 -0.00013 1.91085 A30 1.91090 -0.00003 0.00001 -0.00021 -0.00020 1.91071 D1 3.14150 0.00002 -0.00001 0.00022 0.00022 -3.14147 D2 1.04741 -0.00003 0.00003 -0.00034 -0.00031 1.04710 D3 -1.04712 0.00000 0.00002 -0.00005 -0.00003 -1.04715 D4 -1.04730 0.00003 0.00000 0.00025 0.00025 -1.04705 D5 -3.14140 -0.00002 0.00004 -0.00030 -0.00027 3.14152 D6 1.04726 0.00000 0.00003 -0.00002 0.00001 1.04727 D7 1.04720 0.00001 -0.00001 0.00012 0.00011 1.04731 D8 -1.04690 -0.00004 0.00003 -0.00044 -0.00041 -1.04731 D9 -3.14142 -0.00001 0.00002 -0.00015 -0.00014 -3.14156 D10 1.04725 -0.00001 0.00000 -0.00005 -0.00005 1.04720 D11 3.14117 0.00002 -0.00004 0.00030 0.00026 3.14143 D12 -1.04705 0.00001 0.00000 0.00018 0.00019 -1.04687 D13 -3.14133 -0.00002 0.00003 -0.00021 -0.00018 -3.14151 D14 -1.04741 0.00001 -0.00001 0.00014 0.00013 -1.04728 D15 1.04756 -0.00001 0.00003 0.00002 0.00005 1.04761 D16 -1.04703 0.00000 0.00002 0.00008 0.00010 -1.04693 D17 1.04689 0.00003 -0.00002 0.00043 0.00041 1.04730 D18 -3.14132 0.00001 0.00002 0.00031 0.00033 -3.14099 D19 3.14147 0.00002 0.00000 0.00033 0.00033 -3.14139 D20 1.04760 0.00000 0.00006 0.00001 0.00007 1.04767 D21 -1.04741 0.00001 0.00000 0.00011 0.00010 -1.04731 D22 -1.04709 0.00001 0.00001 0.00025 0.00026 -1.04683 D23 -3.14096 -0.00001 0.00008 -0.00008 0.00000 -3.14096 D24 1.04721 0.00000 0.00002 0.00002 0.00004 1.04725 D25 1.04710 0.00002 0.00000 0.00033 0.00033 1.04743 D26 -1.04677 0.00000 0.00007 0.00001 0.00008 -1.04670 D27 3.14140 0.00001 0.00000 0.00011 0.00011 3.14151 D28 3.13956 0.00000 -0.00001 0.00002 0.00001 3.13957 D29 -1.04948 -0.00001 -0.00004 -0.00013 -0.00016 -1.04964 D30 1.04535 0.00001 0.00000 0.00013 0.00013 1.04548 D31 -1.04928 0.00001 -0.00001 0.00005 0.00003 -1.04925 D32 1.04487 -0.00001 -0.00004 -0.00010 -0.00014 1.04472 D33 3.13970 0.00001 -0.00001 0.00016 0.00015 3.13985 D34 1.04503 0.00001 -0.00001 0.00004 0.00003 1.04506 D35 3.13919 -0.00001 -0.00004 -0.00011 -0.00015 3.13904 D36 -1.04917 0.00001 0.00000 0.00015 0.00015 -1.04902 Item Value Threshold Converged? Maximum Force 0.003265 0.000450 NO RMS Force 0.002099 0.000300 NO Maximum Displacement 0.023904 0.001800 NO RMS Displacement 0.009388 0.001200 NO Predicted change in Energy=-9.752669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.617974 -1.105611 0.000051 2 1 0 1.245446 -0.076690 0.000012 3 1 0 1.245345 -1.620099 -0.890947 4 1 0 1.245237 -1.620012 0.891047 5 6 0 4.100491 -2.861623 -0.000092 6 1 0 3.739380 -3.383980 -0.891259 7 1 0 5.194728 -2.870542 0.000003 8 1 0 3.739106 -3.384171 0.890859 9 6 0 4.100745 -0.227407 1.520653 10 1 0 5.194976 -0.222717 1.528342 11 1 0 3.739327 0.805447 1.527542 12 1 0 3.740048 -0.737702 2.418943 13 6 0 4.100733 -0.227594 -1.520605 14 1 0 5.194976 -0.221396 -1.527156 15 1 0 3.741631 -0.738992 -2.418930 16 1 0 3.737837 0.804710 -1.528526 17 15 0 3.480311 -1.105593 0.000065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094283 0.000000 3 H 1.094271 1.782111 0.000000 4 H 1.094265 1.782074 1.781995 0.000000 5 C 3.040800 3.988374 3.238342 3.238549 0.000000 6 H 3.238173 4.237008 3.054749 3.536799 1.094275 7 H 3.988502 4.837606 4.237337 4.237483 1.094274 8 H 3.237990 4.236907 3.536330 3.054774 1.094280 9 C 3.040991 3.238487 3.988574 3.238778 3.041671 10 H 3.988749 4.237441 4.837895 4.237808 3.240036 11 H 3.238134 3.054661 4.237017 3.536731 3.988923 12 H 3.238764 3.537118 4.237634 3.055654 3.239242 13 C 3.040954 3.238474 3.238639 3.988578 3.041393 14 H 3.988626 4.236976 4.238009 4.837797 3.240467 15 H 3.239721 3.538482 3.056554 4.238411 3.238073 16 H 3.237235 3.053736 3.535354 4.236351 3.988688 17 P 1.862336 2.460338 2.460425 2.460494 1.862328 6 7 8 9 10 6 H 0.000000 7 H 1.782135 0.000000 8 H 1.782118 1.782210 0.000000 9 C 3.988968 3.239651 3.239226 0.000000 10 H 4.238728 3.057253 3.538465 1.094268 0.000000 11 H 4.837551 4.238451 4.237720 1.094284 1.782144 12 H 4.237951 3.537848 3.055952 1.094270 1.781907 13 C 3.238739 3.239483 3.988724 3.041259 3.239363 14 H 3.539077 3.057808 4.239045 3.238290 3.055499 15 H 3.054463 3.536415 4.236943 3.988859 4.237889 16 H 4.236891 4.238680 4.837371 3.239516 3.538828 17 P 2.460208 2.460543 2.460164 1.862348 2.460727 11 12 13 14 15 11 H 0.000000 12 H 1.782107 0.000000 13 C 3.238671 3.988777 0.000000 14 H 3.536170 4.237344 1.094280 0.000000 15 H 4.237916 4.837873 1.094289 1.781959 0.000000 16 H 3.056068 4.238107 1.094262 1.782176 1.782091 17 P 2.460153 2.460443 1.862322 2.460546 2.460532 16 17 16 H 0.000000 17 P 2.460116 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304572 0.325927 1.807849 2 1 0 -0.575134 0.038172 2.391604 3 1 0 1.166229 -0.254685 2.151165 4 1 0 0.505436 1.389889 1.966141 5 6 0 1.503975 0.493637 -0.981375 6 1 0 2.371005 -0.086449 -0.650924 7 1 0 1.333135 0.305282 -2.045692 8 1 0 1.710448 1.558364 -0.835859 9 6 0 -1.468148 0.993549 -0.571094 10 1 0 -1.654244 0.807537 -1.633257 11 1 0 -2.355835 0.708894 0.002004 12 1 0 -1.275711 2.060726 -0.424363 13 6 0 -0.340333 -1.813132 -0.255140 14 1 0 -0.522530 -2.012806 -1.315509 15 1 0 0.519003 -2.403933 0.076470 16 1 0 -1.221784 -2.111007 0.320813 17 15 0 -0.000028 0.000009 -0.000269 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1632243 3.1627722 3.1621774 Standard basis: 6-31G (6D, 7F) There are 73 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 182 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.5799666629 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4717957. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.725127357 A.U. after 13 cycles Convg = 0.3129D-08 -V/T = 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003223886 0.000029377 0.000000399 2 1 0.000988765 -0.000779709 -0.000022046 3 1 0.000983970 0.000367504 0.000645098 4 1 0.000994289 0.000368829 -0.000640571 5 6 0.001088946 -0.003037333 0.000010561 6 1 0.000039663 0.001073915 0.000640433 7 1 -0.001065818 0.000688185 0.000012173 8 1 0.000038148 0.001037109 -0.000662554 9 6 0.001075447 0.001504719 0.002645482 10 1 -0.001036661 -0.000342027 -0.000615327 11 1 0.000026643 -0.001112214 -0.000598516 12 1 0.000024392 0.000031568 -0.001264131 13 6 0.001085646 0.001508667 -0.002623801 14 1 -0.001038992 -0.000313265 0.000587387 15 1 -0.000004082 0.000036504 0.001287180 16 1 0.000028217 -0.001077238 0.000572860 17 15 -0.000004685 0.000015408 0.000025372 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223886 RMS 0.001087651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001074907 RMS 0.000553064 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= -1.26D-03 DEPred=-9.75D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.4270D+00 3.4700D-01 Trust test= 1.29D+00 RLast= 1.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08308 Eigenvalues --- 0.08314 0.08315 0.08507 0.08508 0.08509 Eigenvalues --- 0.08509 0.08509 0.08510 0.08510 0.08511 Eigenvalues --- 0.11539 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16258 0.16260 0.27506 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37320 0.64821 0.64821 0.64821 RFO step: Lambda=-1.23648006D-05 EMin= 4.60342142D-02 Quartic linear search produced a step of 0.27990. Iteration 1 RMS(Cart)= 0.00290099 RMS(Int)= 0.00004336 Iteration 2 RMS(Cart)= 0.00001365 RMS(Int)= 0.00004135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06790 -0.00107 -0.00185 -0.00144 -0.00329 2.06460 R2 2.06787 -0.00103 -0.00181 -0.00138 -0.00318 2.06469 R3 2.06786 -0.00104 -0.00182 -0.00137 -0.00319 2.06467 R4 3.51931 0.00026 0.00672 -0.00165 0.00507 3.52438 R5 2.06788 -0.00105 -0.00183 -0.00140 -0.00323 2.06465 R6 2.06788 -0.00107 -0.00183 -0.00149 -0.00332 2.06455 R7 2.06789 -0.00104 -0.00183 -0.00139 -0.00322 2.06467 R8 3.51929 0.00026 0.00673 -0.00166 0.00507 3.52436 R9 2.06787 -0.00104 -0.00182 -0.00139 -0.00321 2.06466 R10 2.06790 -0.00106 -0.00181 -0.00147 -0.00328 2.06462 R11 2.06787 -0.00106 -0.00187 -0.00142 -0.00328 2.06459 R12 3.51933 0.00021 0.00672 -0.00175 0.00497 3.52430 R13 2.06789 -0.00104 -0.00182 -0.00139 -0.00321 2.06468 R14 2.06791 -0.00107 -0.00182 -0.00149 -0.00331 2.06460 R15 2.06785 -0.00103 -0.00182 -0.00137 -0.00318 2.06467 R16 3.51928 0.00024 0.00673 -0.00169 0.00504 3.52432 A1 1.90300 0.00069 0.00597 -0.00039 0.00551 1.90851 A2 1.90295 0.00070 0.00603 -0.00024 0.00571 1.90866 A3 1.91816 -0.00068 -0.00582 0.00041 -0.00548 1.91268 A4 1.90284 0.00070 0.00591 -0.00019 0.00564 1.90848 A5 1.91829 -0.00068 -0.00569 0.00018 -0.00558 1.91270 A6 1.91838 -0.00069 -0.00576 0.00021 -0.00562 1.91276 A7 1.90304 0.00070 0.00597 -0.00025 0.00564 1.90868 A8 1.90301 0.00069 0.00594 -0.00024 0.00563 1.90864 A9 1.91801 -0.00070 -0.00579 0.00015 -0.00572 1.91230 A10 1.90316 0.00068 0.00604 -0.00045 0.00552 1.90867 A11 1.91844 -0.00069 -0.00578 0.00021 -0.00565 1.91279 A12 1.91795 -0.00065 -0.00575 0.00057 -0.00526 1.91269 A13 1.90305 0.00071 0.00597 -0.00020 0.00570 1.90875 A14 1.90270 0.00072 0.00592 -0.00003 0.00581 1.90851 A15 1.91866 -0.00071 -0.00570 -0.00002 -0.00580 1.91287 A16 1.90299 0.00071 0.00601 -0.00019 0.00575 1.90874 A17 1.91791 -0.00069 -0.00585 0.00028 -0.00564 1.91227 A18 1.91830 -0.00070 -0.00571 0.00015 -0.00564 1.91266 A19 1.90274 0.00072 0.00595 -0.00003 0.00584 1.90858 A20 1.90312 0.00067 0.00599 -0.00044 0.00547 1.90859 A21 1.91845 -0.00066 -0.00572 0.00050 -0.00530 1.91315 A22 1.90297 0.00070 0.00601 -0.00035 0.00558 1.90856 A23 1.91842 -0.00075 -0.00575 -0.00031 -0.00613 1.91229 A24 1.91791 -0.00065 -0.00584 0.00062 -0.00530 1.91262 A25 1.91028 0.00000 -0.00001 0.00002 0.00001 1.91030 A26 1.91045 0.00003 0.00002 0.00025 0.00026 1.91071 A27 1.91043 -0.00002 -0.00003 -0.00014 -0.00017 1.91026 A28 1.91109 -0.00002 0.00011 -0.00024 -0.00012 1.91096 A29 1.91085 0.00001 -0.00004 0.00008 0.00005 1.91089 A30 1.91071 0.00000 -0.00006 0.00002 -0.00003 1.91067 D1 -3.14147 0.00001 0.00006 0.00022 0.00028 -3.14119 D2 1.04710 0.00001 -0.00009 0.00034 0.00026 1.04736 D3 -1.04715 0.00001 -0.00001 0.00025 0.00024 -1.04691 D4 -1.04705 0.00000 0.00007 0.00011 0.00018 -1.04687 D5 3.14152 0.00001 -0.00008 0.00023 0.00016 -3.14151 D6 1.04727 0.00001 0.00000 0.00014 0.00014 1.04741 D7 1.04731 0.00000 0.00003 0.00013 0.00016 1.04746 D8 -1.04731 0.00000 -0.00012 0.00025 0.00014 -1.04718 D9 -3.14156 0.00000 -0.00004 0.00016 0.00012 -3.14144 D10 1.04720 0.00000 -0.00001 0.00016 0.00015 1.04735 D11 3.14143 0.00002 0.00007 0.00033 0.00041 -3.14135 D12 -1.04687 0.00002 0.00005 0.00027 0.00032 -1.04654 D13 -3.14151 -0.00001 -0.00005 0.00008 0.00003 -3.14148 D14 -1.04728 0.00001 0.00004 0.00025 0.00028 -1.04700 D15 1.04761 0.00001 0.00002 0.00018 0.00020 1.04781 D16 -1.04693 -0.00001 0.00003 0.00001 0.00004 -1.04689 D17 1.04730 0.00002 0.00011 0.00018 0.00029 1.04759 D18 -3.14099 0.00001 0.00009 0.00011 0.00021 -3.14079 D19 -3.14139 0.00001 0.00009 0.00006 0.00015 -3.14124 D20 1.04767 0.00000 0.00002 0.00003 0.00005 1.04772 D21 -1.04731 0.00000 0.00003 0.00006 0.00009 -1.04723 D22 -1.04683 0.00000 0.00007 -0.00002 0.00005 -1.04678 D23 -3.14096 0.00000 0.00000 -0.00005 -0.00005 -3.14101 D24 1.04725 -0.00001 0.00001 -0.00003 -0.00001 1.04724 D25 1.04743 0.00001 0.00009 0.00002 0.00011 1.04754 D26 -1.04670 0.00000 0.00002 -0.00001 0.00001 -1.04669 D27 3.14151 0.00000 0.00003 0.00001 0.00005 3.14155 D28 3.13957 0.00001 0.00000 0.00009 0.00009 3.13966 D29 -1.04964 0.00001 -0.00005 0.00008 0.00003 -1.04960 D30 1.04548 -0.00001 0.00004 -0.00014 -0.00011 1.04538 D31 -1.04925 0.00001 0.00001 0.00017 0.00017 -1.04908 D32 1.04472 0.00001 -0.00004 0.00016 0.00012 1.04484 D33 3.13985 -0.00001 0.00004 -0.00007 -0.00003 3.13982 D34 1.04506 0.00000 0.00001 -0.00007 -0.00006 1.04501 D35 3.13904 0.00000 -0.00004 -0.00007 -0.00011 3.13892 D36 -1.04902 -0.00002 0.00004 -0.00030 -0.00026 -1.04928 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.007071 0.001800 NO RMS Displacement 0.002909 0.001200 NO Predicted change in Energy=-7.080406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615257 -1.105558 -0.000120 2 1 0 1.248965 -0.076251 -0.000468 3 1 0 1.249087 -1.620409 -0.891518 4 1 0 1.248727 -1.620094 0.891301 5 6 0 4.101369 -2.864100 0.000086 6 1 0 3.738151 -3.380378 -0.891669 7 1 0 5.193881 -2.866821 0.000390 8 1 0 3.737659 -3.381106 0.891236 9 6 0 4.101802 -0.226224 1.522913 10 1 0 5.194368 -0.224722 1.524959 11 1 0 3.738137 0.804023 1.524514 12 1 0 3.738847 -0.739862 2.416260 13 6 0 4.101544 -0.226241 -1.522637 14 1 0 5.194119 -0.222937 -1.524189 15 1 0 3.739765 -0.741233 -2.415685 16 1 0 3.736336 0.803486 -1.525574 17 15 0 3.480277 -1.105544 0.000202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092539 0.000000 3 H 1.092586 1.782805 0.000000 4 H 1.092576 1.782892 1.782819 0.000000 5 C 3.045197 3.988523 3.236857 3.237188 0.000000 6 H 3.236718 4.231730 3.048431 3.531970 1.092564 7 H 3.988558 4.832147 4.232073 4.232291 1.092515 8 H 3.236855 4.232116 3.531467 3.048926 1.092579 9 C 3.045614 3.237571 3.988887 3.237568 3.045881 10 H 3.988957 4.232633 4.832448 4.232810 3.238241 11 H 3.236917 3.049006 4.232075 3.531921 3.988853 12 H 3.237632 3.532771 4.232690 3.049755 3.237547 13 C 3.045141 3.236774 3.237056 3.988545 3.045814 14 H 3.988742 4.231723 4.232786 4.832469 3.239330 15 H 3.237472 3.532642 3.049511 4.232473 3.236243 16 H 3.235806 3.047442 3.530397 4.231220 3.988994 17 P 1.865020 2.457275 2.457328 2.457363 1.865013 6 7 8 9 10 6 H 0.000000 7 H 1.782879 0.000000 8 H 1.782905 1.782884 0.000000 9 C 3.988876 3.237818 3.238039 0.000000 10 H 4.233063 3.050410 3.533606 1.092569 0.000000 11 H 4.831889 4.232876 4.232771 1.092549 1.782954 12 H 4.232578 3.532352 3.049897 1.092534 1.782788 13 C 3.237090 3.238128 3.989031 3.045549 3.237608 14 H 3.534028 3.051960 4.234334 3.236973 3.049148 15 H 3.047575 3.531288 4.231390 3.988591 4.232178 16 H 4.231614 4.233693 4.832368 3.238385 3.533952 17 P 2.456990 2.457343 2.457309 1.864979 2.457405 11 12 13 14 15 11 H 0.000000 12 H 1.782917 0.000000 13 C 3.237072 3.988767 0.000000 14 H 3.531164 4.232277 1.092581 0.000000 15 H 4.232375 4.831946 1.092537 1.782847 0.000000 16 H 3.050089 4.233201 1.092576 1.782885 1.782826 17 P 2.456922 2.457218 1.864989 2.457645 2.456943 16 17 16 H 0.000000 17 P 2.457225 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543761 -0.631546 1.668200 2 1 0 -0.306705 -1.084067 2.183541 3 1 0 1.328584 -1.380491 1.538280 4 1 0 0.929972 0.197559 2.265818 5 6 0 1.454454 0.771092 -0.876691 6 1 0 2.239822 0.023287 -1.009657 7 1 0 1.138386 1.142131 -1.854454 8 1 0 1.842200 1.601701 -0.282157 9 6 0 -1.339431 1.278265 0.225295 10 1 0 -1.659833 1.649518 -0.751036 11 1 0 -2.191973 0.828060 0.739253 12 1 0 -0.955529 2.110000 0.820665 13 6 0 -0.658722 -1.417944 -1.016664 14 1 0 -0.979997 -1.050448 -1.994142 15 1 0 0.125321 -2.166818 -1.151211 16 1 0 -1.509315 -1.872524 -0.503272 17 15 0 -0.000086 0.000192 -0.000164 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1593511 3.1590126 3.1583377 Standard basis: 6-31G (6D, 7F) There are 73 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 182 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.5043001872 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4717957. SCF Done: E(RB3LYP) = -500.725233562 A.U. after 10 cycles Convg = 0.6634D-08 -V/T = 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000144952 -0.000016028 -0.000004184 2 1 0.000044383 0.000014656 0.000022388 3 1 0.000059361 0.000014764 0.000036152 4 1 0.000065610 0.000047116 0.000004984 5 6 -0.000002534 0.000063226 -0.000062355 6 1 0.000006061 0.000050777 0.000026951 7 1 -0.000018661 0.000037883 -0.000003353 8 1 0.000024648 0.000007936 -0.000039099 9 6 0.000029619 0.000038474 -0.000011131 10 1 -0.000026947 -0.000017872 -0.000056332 11 1 -0.000006646 -0.000026076 0.000002624 12 1 -0.000043534 0.000017308 -0.000016219 13 6 0.000009819 0.000096055 -0.000166168 14 1 -0.000036419 -0.000007288 0.000019089 15 1 -0.000030575 0.000024505 0.000025022 16 1 -0.000001920 -0.000070197 0.000072971 17 15 0.000072685 -0.000275240 0.000148660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275240 RMS 0.000064917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000147526 RMS 0.000039327 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= -1.06D-04 DEPred=-7.08D-05 R= 1.50D+00 SS= 1.41D+00 RLast= 3.14D-02 DXNew= 1.4270D+00 9.4311D-02 Trust test= 1.50D+00 RLast= 3.14D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04601 0.04604 0.04604 0.04604 0.08280 Eigenvalues --- 0.08308 0.08315 0.08544 0.08551 0.08551 Eigenvalues --- 0.08551 0.08552 0.08553 0.08554 0.08554 Eigenvalues --- 0.11407 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16028 0.16260 0.16290 0.26639 Eigenvalues --- 0.36416 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37264 0.64820 0.64821 0.64842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.00066882D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03444 -0.03444 Iteration 1 RMS(Cart)= 0.00055771 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06460 0.00000 -0.00011 0.00010 -0.00002 2.06458 R2 2.06469 -0.00005 -0.00011 -0.00005 -0.00016 2.06453 R3 2.06467 -0.00005 -0.00011 -0.00006 -0.00017 2.06450 R4 3.52438 -0.00002 0.00017 -0.00018 0.00000 3.52437 R5 2.06465 -0.00005 -0.00011 -0.00006 -0.00017 2.06447 R6 2.06455 -0.00002 -0.00011 0.00003 -0.00009 2.06447 R7 2.06467 -0.00003 -0.00011 -0.00001 -0.00012 2.06455 R8 3.52436 -0.00015 0.00017 -0.00038 -0.00020 3.52416 R9 2.06466 -0.00003 -0.00011 -0.00001 -0.00012 2.06454 R10 2.06462 -0.00002 -0.00011 0.00004 -0.00007 2.06455 R11 2.06459 0.00000 -0.00011 0.00007 -0.00004 2.06455 R12 3.52430 -0.00008 0.00017 -0.00026 -0.00009 3.52421 R13 2.06468 -0.00003 -0.00011 0.00002 -0.00009 2.06458 R14 2.06460 -0.00002 -0.00011 0.00002 -0.00009 2.06450 R15 2.06467 -0.00007 -0.00011 -0.00012 -0.00023 2.06444 R16 3.52432 0.00004 0.00017 -0.00007 0.00010 3.52442 A1 1.90851 0.00005 0.00019 0.00018 0.00037 1.90887 A2 1.90866 0.00004 0.00020 -0.00001 0.00019 1.90884 A3 1.91268 -0.00006 -0.00019 -0.00026 -0.00045 1.91223 A4 1.90848 0.00006 0.00019 0.00031 0.00050 1.90898 A5 1.91270 -0.00005 -0.00019 -0.00010 -0.00030 1.91241 A6 1.91276 -0.00004 -0.00019 -0.00011 -0.00030 1.91245 A7 1.90868 0.00003 0.00019 0.00004 0.00023 1.90891 A8 1.90864 0.00001 0.00019 -0.00007 0.00012 1.90876 A9 1.91230 -0.00003 -0.00020 -0.00004 -0.00023 1.91206 A10 1.90867 0.00001 0.00019 -0.00010 0.00009 1.90877 A11 1.91279 -0.00005 -0.00019 -0.00016 -0.00035 1.91244 A12 1.91269 0.00003 -0.00018 0.00033 0.00015 1.91284 A13 1.90875 0.00003 0.00020 0.00005 0.00024 1.90900 A14 1.90851 0.00006 0.00020 0.00028 0.00048 1.90899 A15 1.91287 -0.00006 -0.00020 -0.00017 -0.00037 1.91250 A16 1.90874 -0.00001 0.00020 -0.00029 -0.00009 1.90865 A17 1.91227 -0.00001 -0.00019 0.00007 -0.00012 1.91214 A18 1.91266 -0.00002 -0.00019 0.00006 -0.00014 1.91252 A19 1.90858 0.00003 0.00020 0.00009 0.00029 1.90887 A20 1.90859 0.00004 0.00019 0.00005 0.00024 1.90883 A21 1.91315 -0.00003 -0.00018 -0.00002 -0.00021 1.91294 A22 1.90856 0.00004 0.00019 0.00009 0.00028 1.90884 A23 1.91229 0.00001 -0.00021 0.00029 0.00008 1.91237 A24 1.91262 -0.00009 -0.00018 -0.00050 -0.00068 1.91193 A25 1.91030 0.00007 0.00000 0.00060 0.00060 1.91090 A26 1.91071 -0.00006 0.00001 -0.00044 -0.00043 1.91028 A27 1.91026 -0.00001 -0.00001 -0.00024 -0.00025 1.91001 A28 1.91096 0.00004 0.00000 0.00039 0.00038 1.91134 A29 1.91089 -0.00004 0.00000 -0.00017 -0.00017 1.91072 A30 1.91067 0.00001 0.00000 -0.00013 -0.00013 1.91055 D1 -3.14119 0.00002 0.00001 0.00028 0.00029 -3.14090 D2 1.04736 -0.00003 0.00001 -0.00029 -0.00028 1.04707 D3 -1.04691 0.00001 0.00001 0.00028 0.00029 -1.04662 D4 -1.04687 0.00002 0.00001 0.00027 0.00028 -1.04660 D5 -3.14151 -0.00003 0.00001 -0.00030 -0.00029 3.14138 D6 1.04741 0.00001 0.00000 0.00027 0.00028 1.04769 D7 1.04746 0.00004 0.00001 0.00052 0.00052 1.04799 D8 -1.04718 -0.00001 0.00000 -0.00005 -0.00005 -1.04722 D9 -3.14144 0.00003 0.00000 0.00052 0.00053 -3.14092 D10 1.04735 0.00001 0.00001 0.00009 0.00010 1.04745 D11 -3.14135 0.00000 0.00001 0.00015 0.00017 -3.14118 D12 -1.04654 0.00001 0.00001 0.00013 0.00014 -1.04641 D13 -3.14148 0.00000 0.00000 0.00001 0.00002 -3.14146 D14 -1.04700 0.00000 0.00001 0.00008 0.00009 -1.04691 D15 1.04781 0.00000 0.00001 0.00005 0.00006 1.04787 D16 -1.04689 0.00000 0.00000 0.00000 0.00000 -1.04689 D17 1.04759 -0.00001 0.00001 0.00006 0.00007 1.04767 D18 -3.14079 0.00000 0.00001 0.00004 0.00005 -3.14074 D19 -3.14124 0.00004 0.00001 0.00036 0.00037 -3.14087 D20 1.04772 -0.00003 0.00000 -0.00034 -0.00034 1.04738 D21 -1.04723 -0.00001 0.00000 -0.00028 -0.00028 -1.04750 D22 -1.04678 0.00004 0.00000 0.00036 0.00037 -1.04641 D23 -3.14101 -0.00003 0.00000 -0.00034 -0.00034 -3.14135 D24 1.04724 -0.00001 0.00000 -0.00028 -0.00028 1.04695 D25 1.04754 0.00002 0.00000 0.00009 0.00010 1.04764 D26 -1.04669 -0.00005 0.00000 -0.00061 -0.00061 -1.04730 D27 3.14155 -0.00003 0.00000 -0.00055 -0.00055 3.14100 D28 3.13966 -0.00005 0.00000 -0.00038 -0.00038 3.13929 D29 -1.04960 0.00000 0.00000 0.00010 0.00010 -1.04951 D30 1.04538 0.00003 0.00000 0.00039 0.00038 1.04576 D31 -1.04908 -0.00002 0.00001 -0.00011 -0.00010 -1.04918 D32 1.04484 0.00003 0.00000 0.00037 0.00038 1.04522 D33 3.13982 0.00005 0.00000 0.00066 0.00066 3.14048 D34 1.04501 -0.00003 0.00000 -0.00012 -0.00013 1.04488 D35 3.13892 0.00002 0.00000 0.00036 0.00035 3.13927 D36 -1.04928 0.00005 -0.00001 0.00064 0.00063 -1.04865 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001713 0.001800 YES RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-3.970534D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0926 -DE/DX = -0.0001 ! ! R4 R(1,17) 1.865 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0926 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0926 -DE/DX = 0.0 ! ! R8 R(5,17) 1.865 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0925 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0925 -DE/DX = 0.0 ! ! R12 R(9,17) 1.865 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0926 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0925 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0926 -DE/DX = -0.0001 ! ! R16 R(13,17) 1.865 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3494 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 109.358 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.5883 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 109.348 -DE/DX = 0.0001 ! ! A5 A(3,1,17) 109.5899 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.593 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.3595 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.3571 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.5667 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.3589 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.5951 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.5893 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.3634 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.3495 -DE/DX = 0.0001 ! ! A15 A(10,9,17) 109.5992 -DE/DX = -0.0001 ! ! A16 A(11,9,12) 109.3626 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.5647 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.5872 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.3537 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.3542 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.6154 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.3521 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.5662 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.5849 -DE/DX = -0.0001 ! ! A25 A(1,17,5) 109.452 -DE/DX = 0.0001 ! ! A26 A(1,17,9) 109.4756 -DE/DX = -0.0001 ! ! A27 A(1,17,13) 109.45 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4901 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4861 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4735 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -179.9768 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0091 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9834 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9814 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 180.0046 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0121 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0152 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -59.9988 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9913 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0087 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -179.9861 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9626 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9936 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.9884 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0351 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9826 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0226 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9539 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -179.9797 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0297 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0016 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.9758 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -179.9665 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0023 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0197 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.9709 -DE/DX = -0.0001 ! ! D27 D(12,9,17,13) 179.9978 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 179.8896 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.1379 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 59.8958 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.1076 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.8649 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 179.8986 -DE/DX = 0.0001 ! ! D34 D(16,13,17,1) 59.8745 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.847 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.1193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615257 -1.105558 -0.000120 2 1 0 1.248965 -0.076251 -0.000468 3 1 0 1.249087 -1.620409 -0.891518 4 1 0 1.248727 -1.620094 0.891301 5 6 0 4.101369 -2.864100 0.000086 6 1 0 3.738151 -3.380378 -0.891669 7 1 0 5.193881 -2.866821 0.000390 8 1 0 3.737659 -3.381106 0.891236 9 6 0 4.101802 -0.226224 1.522913 10 1 0 5.194368 -0.224722 1.524959 11 1 0 3.738137 0.804023 1.524514 12 1 0 3.738847 -0.739862 2.416260 13 6 0 4.101544 -0.226241 -1.522637 14 1 0 5.194119 -0.222937 -1.524189 15 1 0 3.739765 -0.741233 -2.415685 16 1 0 3.736336 0.803486 -1.525574 17 15 0 3.480277 -1.105544 0.000202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092539 0.000000 3 H 1.092586 1.782805 0.000000 4 H 1.092576 1.782892 1.782819 0.000000 5 C 3.045197 3.988523 3.236857 3.237188 0.000000 6 H 3.236718 4.231730 3.048431 3.531970 1.092564 7 H 3.988558 4.832147 4.232073 4.232291 1.092515 8 H 3.236855 4.232116 3.531467 3.048926 1.092579 9 C 3.045614 3.237571 3.988887 3.237568 3.045881 10 H 3.988957 4.232633 4.832448 4.232810 3.238241 11 H 3.236917 3.049006 4.232075 3.531921 3.988853 12 H 3.237632 3.532771 4.232690 3.049755 3.237547 13 C 3.045141 3.236774 3.237056 3.988545 3.045814 14 H 3.988742 4.231723 4.232786 4.832469 3.239330 15 H 3.237472 3.532642 3.049511 4.232473 3.236243 16 H 3.235806 3.047442 3.530397 4.231220 3.988994 17 P 1.865020 2.457275 2.457328 2.457363 1.865013 6 7 8 9 10 6 H 0.000000 7 H 1.782879 0.000000 8 H 1.782905 1.782884 0.000000 9 C 3.988876 3.237818 3.238039 0.000000 10 H 4.233063 3.050410 3.533606 1.092569 0.000000 11 H 4.831889 4.232876 4.232771 1.092549 1.782954 12 H 4.232578 3.532352 3.049897 1.092534 1.782788 13 C 3.237090 3.238128 3.989031 3.045549 3.237608 14 H 3.534028 3.051960 4.234334 3.236973 3.049148 15 H 3.047575 3.531288 4.231390 3.988591 4.232178 16 H 4.231614 4.233693 4.832368 3.238385 3.533952 17 P 2.456990 2.457343 2.457309 1.864979 2.457405 11 12 13 14 15 11 H 0.000000 12 H 1.782917 0.000000 13 C 3.237072 3.988767 0.000000 14 H 3.531164 4.232277 1.092581 0.000000 15 H 4.232375 4.831946 1.092537 1.782847 0.000000 16 H 3.050089 4.233201 1.092576 1.782885 1.782826 17 P 2.456922 2.457218 1.864989 2.457645 2.456943 16 17 16 H 0.000000 17 P 2.457225 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543761 -0.631546 1.668200 2 1 0 -0.306705 -1.084067 2.183541 3 1 0 1.328584 -1.380491 1.538280 4 1 0 0.929972 0.197559 2.265818 5 6 0 1.454454 0.771092 -0.876691 6 1 0 2.239822 0.023287 -1.009657 7 1 0 1.138386 1.142131 -1.854454 8 1 0 1.842200 1.601701 -0.282157 9 6 0 -1.339431 1.278265 0.225295 10 1 0 -1.659833 1.649518 -0.751036 11 1 0 -2.191973 0.828060 0.739253 12 1 0 -0.955529 2.110000 0.820665 13 6 0 -0.658722 -1.417944 -1.016664 14 1 0 -0.979997 -1.050448 -1.994142 15 1 0 0.125321 -2.166818 -1.151211 16 1 0 -1.509315 -1.872524 -0.503272 17 15 0 -0.000086 0.000192 -0.000164 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1593511 3.1590126 3.1583377 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.33711 -10.37555 -10.37555 -10.37555 -10.37553 Alpha occ. eigenvalues -- -6.82263 -4.98288 -4.98288 -4.98288 -0.99088 Alpha occ. eigenvalues -- -0.89164 -0.89163 -0.89161 -0.74101 -0.63340 Alpha occ. eigenvalues -- -0.63339 -0.63337 -0.60174 -0.60171 -0.58315 Alpha occ. eigenvalues -- -0.58314 -0.58313 -0.53745 -0.53745 -0.53741 Alpha virt. eigenvalues -- -0.10749 -0.10741 -0.10737 -0.10283 -0.08995 Alpha virt. eigenvalues -- -0.03749 -0.03746 -0.03742 -0.01945 -0.01944 Alpha virt. eigenvalues -- 0.00371 0.00372 0.00373 0.02292 0.02292 Alpha virt. eigenvalues -- 0.02293 0.21003 0.21010 0.21013 0.27687 Alpha virt. eigenvalues -- 0.27691 0.30637 0.46332 0.46845 0.46849 Alpha virt. eigenvalues -- 0.46856 0.52724 0.52731 0.52739 0.60632 Alpha virt. eigenvalues -- 0.60645 0.60658 0.75512 0.76271 0.76274 Alpha virt. eigenvalues -- 0.76277 0.77017 0.77026 0.77035 0.79699 Alpha virt. eigenvalues -- 0.79701 0.80177 0.80178 0.80183 1.03773 Alpha virt. eigenvalues -- 1.03781 1.03792 1.25828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.407309 0.359800 0.359789 0.359819 -0.039148 -0.001482 2 H 0.359800 0.462770 -0.016207 -0.016191 0.001538 0.000009 3 H 0.359789 -0.016207 0.462767 -0.016206 -0.001483 0.000620 4 H 0.359819 -0.016191 -0.016206 0.462748 -0.001476 -0.000127 5 C -0.039148 0.001538 -0.001483 -0.001476 5.407282 0.359791 6 H -0.001482 0.000009 0.000620 -0.000127 0.359791 0.462792 7 H 0.001537 -0.000024 0.000009 0.000009 0.359843 -0.016194 8 H -0.001480 0.000009 -0.000127 0.000620 0.359803 -0.016205 9 C -0.039117 -0.001480 0.001537 -0.001480 -0.039112 0.001537 10 H 0.001536 0.000009 -0.000024 0.000009 -0.001477 0.000009 11 H -0.001483 0.000619 0.000009 -0.000127 0.001537 -0.000024 12 H -0.001477 -0.000126 0.000009 0.000618 -0.001480 0.000009 13 C -0.039154 -0.001480 -0.001479 0.001538 -0.039106 -0.001485 14 H 0.001537 0.000009 0.000009 -0.000024 -0.001468 -0.000126 15 H -0.001476 -0.000127 0.000618 0.000009 -0.001489 0.000621 16 H -0.001488 0.000622 -0.000127 0.000009 0.001537 0.000009 17 P 0.294588 -0.018756 -0.018731 -0.018768 0.294474 -0.018740 7 8 9 10 11 12 1 C 0.001537 -0.001480 -0.039117 0.001536 -0.001483 -0.001477 2 H -0.000024 0.000009 -0.001480 0.000009 0.000619 -0.000126 3 H 0.000009 -0.000127 0.001537 -0.000024 0.000009 0.000009 4 H 0.000009 0.000620 -0.001480 0.000009 -0.000127 0.000618 5 C 0.359843 0.359803 -0.039112 -0.001477 0.001537 -0.001480 6 H -0.016194 -0.016205 0.001537 0.000009 -0.000024 0.000009 7 H 0.462718 -0.016195 -0.001477 0.000617 0.000009 -0.000127 8 H -0.016195 0.462758 -0.001477 -0.000126 0.000009 0.000618 9 C -0.001477 -0.001477 5.407284 0.359824 0.359804 0.359808 10 H 0.000617 -0.000126 0.359824 0.462712 -0.016191 -0.016207 11 H 0.000009 0.000009 0.359804 -0.016191 0.462771 -0.016193 12 H -0.000127 0.000618 0.359808 -0.016207 -0.016193 0.462758 13 C -0.001475 0.001536 -0.039138 -0.001480 -0.001480 0.001537 14 H 0.000615 0.000008 -0.001482 0.000620 -0.000127 0.000009 15 H -0.000127 0.000009 0.001538 0.000009 0.000009 -0.000024 16 H 0.000009 -0.000024 -0.001474 -0.000126 0.000617 0.000008 17 P -0.018769 -0.018747 0.294502 -0.018743 -0.018761 -0.018756 13 14 15 16 17 1 C -0.039154 0.001537 -0.001476 -0.001488 0.294588 2 H -0.001480 0.000009 -0.000127 0.000622 -0.018756 3 H -0.001479 0.000009 0.000618 -0.000127 -0.018731 4 H 0.001538 -0.000024 0.000009 0.000009 -0.018768 5 C -0.039106 -0.001468 -0.001489 0.001537 0.294474 6 H -0.001485 -0.000126 0.000621 0.000009 -0.018740 7 H -0.001475 0.000615 -0.000127 0.000009 -0.018769 8 H 0.001536 0.000008 0.000009 -0.000024 -0.018747 9 C -0.039138 -0.001482 0.001538 -0.001474 0.294502 10 H -0.001480 0.000620 0.000009 -0.000126 -0.018743 11 H -0.001480 -0.000127 0.000009 0.000617 -0.018761 12 H 0.001537 0.000009 -0.000024 0.000008 -0.018756 13 C 5.407371 0.359814 0.359780 0.359811 0.294566 14 H 0.359814 0.462680 -0.016197 -0.016194 -0.018748 15 H 0.359780 -0.016197 0.462778 -0.016201 -0.018749 16 H 0.359811 -0.016194 -0.016201 0.462728 -0.018748 17 P 0.294566 -0.018748 -0.018749 -0.018748 13.156677 Mulliken atomic charges: 1 1 C -0.659611 2 H 0.229006 3 H 0.229018 4 H 0.229020 5 C -0.659564 6 H 0.228989 7 H 0.229023 8 H 0.229014 9 C -0.659597 10 H 0.229031 11 H 0.229003 12 H 0.229016 13 C -0.659677 14 H 0.229066 15 H 0.229020 16 H 0.229034 17 P 0.890207 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027434 5 C 0.027461 9 C 0.027453 13 C 0.027444 17 P 0.890207 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 627.5974 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= -0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7177 YY= -31.7177 ZZ= -31.7207 XY= 0.0006 XZ= 0.0011 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0010 YY= 0.0010 ZZ= -0.0020 XY= 0.0006 XZ= 0.0011 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2434 YYY= -0.2382 ZZZ= 1.2775 XYY= -1.0649 XXY= 1.3628 XXZ= -0.6135 XZZ= 0.8185 YZZ= -1.1215 YYZ= -0.6692 XYZ= -1.2588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.5663 YYYY= -254.1652 ZZZZ= -249.1596 XXXY= -0.8928 XXXZ= -6.0057 YYYX= -0.8667 YYYZ= 5.7125 ZZZX= 5.0035 ZZZY= -4.3714 XXYY= -78.4942 XXZZ= -83.3917 YYZZ= -81.7279 XXYZ= -1.3476 YYXZ= 1.0226 ZZXY= 1.7678 N-N= 2.575043001872D+02 E-N=-1.684044188904D+03 KE= 4.989704036451D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G\C4H12P1(1+)\SCAN-USER-1\19-Oct-2 012\0\\# opt b3lyp/6-31g geom=connectivity\\[P(CH3)4]_opt\\1,1\C,1.615 2565405,-1.1055579704,-0.0001195593\H,1.2489646859,-0.0762510685,-0.00 04683702\H,1.2490866961,-1.620409314,-0.8915183063\H,1.2487267796,-1.6 200943939,0.8913006184\C,4.1013694459,-2.8640999705,0.0000858245\H,3.7 381511599,-3.380377629,-0.8916690869\H,5.193880625,-2.8668209958,0.000 3895593\H,3.7376592332,-3.3811062576,0.891235703\C,4.1018024108,-0.226 2243473,1.5229127752\H,5.1943684991,-0.2247216305,1.5249587869\H,3.738 1372794,0.804022838,1.5245144341\H,3.7388467453,-0.7398620695,2.416260 319\C,4.1015442069,-0.2262408831,-1.5226365371\H,5.1941190328,-0.22293 70166,-1.5241887903\H,3.7397652693,-0.741233433,-2.4156854277\H,3.7363 3593,0.8034859536,-1.5255739128\P,3.4802769604,-1.1055443819,0.0002020 939\\Version=EM64L-G09RevC.01\State=1-A\HF=-500.7252336\RMSD=6.634e-09 \RMSF=6.492e-05\Dipole=0.0000884,0.0000771,-0.0000035\Quadrupole=-0.00 05316,0.0007022,-0.0001707,0.0007834,0.0009112,-0.0008718\PG=C01 [X(C4 H12P1)]\\@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 3 minutes 4.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 02:27:37 2012.