Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80091/Gau-31347.inp" -scrdir="/home/scan-user-1/run/80091/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 14-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5415361.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [P(CH3)4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -5.14347 -2.92515 0. H -5.50012 -1.91634 0.00002 H -5.50014 -3.42953 -0.87366 H -5.50014 -3.42957 0.87364 C -3.18346 -2.23221 -1.20025 H -3.54171 -1.22397 -1.20123 H -2.11346 -2.23053 -1.19927 H -3.53854 -2.73774 -2.0739 C -3.18346 -2.23221 1.20025 H -3.54033 -2.73647 2.0739 H -2.11346 -2.23244 1.20037 H -3.53992 -1.22333 1.20013 C -3.18349 -4.31111 0. H -2.11349 -4.31112 -0.00019 H -3.54 -4.81545 0.87375 H -3.54031 -4.81556 -0.87356 P -3.67347 -2.92517 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.47 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 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) 109.4713 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0011 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9989 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 179.9989 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.9989 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9989 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.0011 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.9989 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0011 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 59.9989 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.1111 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.8889 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.8889 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.1111 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.8889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.8889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9862 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9862 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0138 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9862 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0138 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9862 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0138 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9862 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9862 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.9892 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9892 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0109 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0108 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9892 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9892 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.9892 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0108 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9892 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 -5.143469 -2.925152 0.000000 2 1 0 -5.500123 -1.916342 0.000020 3 1 0 -5.500142 -3.429534 -0.873661 4 1 0 -5.500142 -3.429567 0.873642 5 6 0 -3.183461 -2.232212 -1.200250 6 1 0 -3.541712 -1.223968 -1.201229 7 1 0 -2.113463 -2.230531 -1.199272 8 1 0 -3.538535 -2.737739 -2.073900 9 6 0 -3.183461 -2.232212 1.200250 10 1 0 -3.540332 -2.736470 2.073901 11 1 0 -2.113461 -2.232435 1.200371 12 1 0 -3.539917 -1.223332 1.200129 13 6 0 -3.183486 -4.311105 0.000000 14 1 0 -2.113486 -4.311118 -0.000191 15 1 0 -3.540003 -4.815448 0.873747 16 1 0 -3.540315 -4.815559 -0.873556 17 15 0 -3.673469 -2.925170 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 2.628183 2.628165 3.331921 0.000000 6 H 2.627281 2.399532 2.967704 3.606273 1.070000 7 H 3.331920 3.606451 3.607385 4.147802 1.070000 8 H 2.629068 2.970465 2.401469 3.607566 1.070000 9 C 2.400500 2.628165 3.331921 2.628183 2.400500 10 H 2.628063 2.968902 3.606843 2.400388 3.331922 11 H 3.331921 3.606971 4.147802 3.606867 2.628285 12 H 2.628285 2.400612 3.606996 2.969268 2.628064 13 C 2.400500 3.331921 2.628183 2.628166 2.400500 14 H 3.331921 4.147802 3.606879 3.606959 2.628087 15 H 2.628261 3.606978 2.969232 2.400586 3.331921 16 H 2.628087 3.606861 2.400414 2.968939 2.628261 17 P 1.470000 2.086720 2.086720 2.086720 1.470000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.629068 2.627281 3.331921 0.000000 10 H 3.607512 3.606327 4.147802 1.070000 0.000000 11 H 2.970621 2.399644 3.606525 1.070000 1.747303 12 H 2.401359 2.967549 3.607312 1.070000 1.747303 13 C 3.331920 2.629067 2.627281 2.400500 2.628285 14 H 3.607328 2.401383 2.967585 2.628261 2.969388 15 H 4.147802 3.607524 3.606315 2.628087 2.400525 16 H 3.606508 2.970584 2.399618 3.331921 3.606953 17 P 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.628063 3.331921 0.000000 14 H 2.400473 3.606924 1.070000 0.000000 15 H 2.968782 3.606914 1.070000 1.747303 0.000000 16 H 3.606884 4.147803 1.070000 1.747303 1.747303 17 P 2.086720 2.086720 1.470000 2.086720 2.086720 16 17 16 H 0.000000 17 P 2.086720 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 4.8474549 4.8474544 4.8474530 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 311.5993988055 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 6.54D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.467804548 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.9970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.23741 -10.34297 -10.34297 -10.34296 -10.34296 Alpha occ. eigenvalues -- -6.75244 -4.91051 -4.91051 -4.91051 -1.12521 Alpha occ. eigenvalues -- -0.94589 -0.94588 -0.94588 -0.72960 -0.69726 Alpha occ. eigenvalues -- -0.69726 -0.69725 -0.64886 -0.64886 -0.58633 Alpha occ. eigenvalues -- -0.58632 -0.58632 -0.55997 -0.55997 -0.55997 Alpha virt. eigenvalues -- -0.12088 -0.08331 -0.08331 -0.08330 -0.05339 Alpha virt. eigenvalues -- -0.05338 -0.02310 -0.02309 -0.02309 0.04160 Alpha virt. eigenvalues -- 0.04160 0.04160 0.06936 0.06937 0.06937 Alpha virt. eigenvalues -- 0.16273 0.21287 0.21287 0.21288 0.28375 Alpha virt. eigenvalues -- 0.28375 0.38779 0.41748 0.41748 0.41749 Alpha virt. eigenvalues -- 0.52307 0.52307 0.52784 0.52785 0.52785 Alpha virt. eigenvalues -- 0.61115 0.62586 0.62587 0.62587 0.67542 Alpha virt. eigenvalues -- 0.67543 0.67543 0.69144 0.69144 0.69144 Alpha virt. eigenvalues -- 0.74871 0.79327 0.79328 0.79328 0.81401 Alpha virt. eigenvalues -- 0.81402 1.16013 1.18186 1.18186 1.18187 Alpha virt. eigenvalues -- 1.28134 1.28134 1.28135 1.29808 1.29809 Alpha virt. eigenvalues -- 1.29810 1.45211 1.45211 1.70058 1.70059 Alpha virt. eigenvalues -- 1.70059 1.82596 1.82596 1.82596 1.83903 Alpha virt. eigenvalues -- 1.88912 1.88912 1.88912 1.93663 1.93663 Alpha virt. eigenvalues -- 1.93664 1.95605 1.95605 2.04697 2.19917 Alpha virt. eigenvalues -- 2.19917 2.19917 2.20589 2.20589 2.20589 Alpha virt. eigenvalues -- 2.38171 2.38171 2.38172 2.39856 2.39856 Alpha virt. eigenvalues -- 2.50880 2.50881 2.50881 2.56143 2.69448 Alpha virt. eigenvalues -- 2.69448 2.69448 2.70423 2.70424 2.78868 Alpha virt. eigenvalues -- 2.78868 2.78868 2.97573 3.09096 3.09096 Alpha virt. eigenvalues -- 3.09096 3.23442 3.23442 3.23442 3.26749 Alpha virt. eigenvalues -- 3.26750 3.26750 3.40194 3.40194 3.50221 Alpha virt. eigenvalues -- 4.41909 4.41910 4.41910 4.46007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121522 0.380287 0.380283 0.380302 -0.090697 -0.010015 2 H 0.380287 0.475507 -0.009163 -0.009163 -0.010022 0.000706 3 H 0.380283 -0.009163 0.475491 -0.009158 -0.010000 -0.000553 4 H 0.380302 -0.009163 -0.009158 0.475504 0.006532 0.000173 5 C -0.090697 -0.010022 -0.010000 0.006532 5.121479 0.380280 6 H -0.010015 0.000706 -0.000553 0.000173 0.380280 0.475488 7 H 0.006533 0.000171 0.000171 -0.000198 0.380284 -0.009159 8 H -0.010006 -0.000546 0.000697 0.000170 0.380286 -0.009162 9 C -0.090698 -0.010010 0.006532 -0.010015 -0.090715 -0.010009 10 H -0.010003 -0.000550 0.000172 0.000702 0.006533 0.000170 11 H 0.006533 0.000172 -0.000198 0.000171 -0.010017 -0.000545 12 H -0.010015 0.000701 0.000171 -0.000549 -0.010005 0.000697 13 C -0.090655 0.006531 -0.010017 -0.010005 -0.090690 0.006533 14 H 0.006532 -0.000198 0.000171 0.000172 -0.010007 0.000172 15 H -0.010019 0.000171 -0.000549 0.000700 0.006532 -0.000198 16 H -0.010009 0.000172 0.000701 -0.000550 -0.010020 0.000171 17 P 0.446544 -0.025098 -0.025098 -0.025126 0.446637 -0.025093 7 8 9 10 11 12 1 C 0.006533 -0.010006 -0.090698 -0.010003 0.006533 -0.010015 2 H 0.000171 -0.000546 -0.010010 -0.000550 0.000172 0.000701 3 H 0.000171 0.000697 0.006532 0.000172 -0.000198 0.000171 4 H -0.000198 0.000170 -0.010015 0.000702 0.000171 -0.000549 5 C 0.380284 0.380286 -0.090715 0.006533 -0.010017 -0.010005 6 H -0.009159 -0.009162 -0.010009 0.000170 -0.000545 0.000697 7 H 0.475489 -0.009162 -0.010014 0.000173 0.000704 -0.000553 8 H -0.009162 0.475503 0.006532 -0.000198 0.000171 0.000172 9 C -0.010014 0.006532 5.121477 0.380289 0.380304 0.380257 10 H 0.000173 -0.000198 0.380289 0.475506 -0.009162 -0.009162 11 H 0.000704 0.000171 0.380304 -0.009162 0.475503 -0.009159 12 H -0.000553 0.000172 0.380257 -0.009162 -0.009159 0.475472 13 C -0.010008 -0.010013 -0.090690 -0.010018 -0.010008 0.006532 14 H 0.000697 -0.000554 -0.010016 -0.000549 0.000701 0.000171 15 H 0.000170 0.000173 -0.010006 0.000700 -0.000550 0.000172 16 H -0.000546 0.000704 0.006532 0.000171 0.000172 -0.000198 17 P -0.025107 -0.025102 0.446637 -0.025107 -0.025136 -0.025059 13 14 15 16 17 1 C -0.090655 0.006532 -0.010019 -0.010009 0.446544 2 H 0.006531 -0.000198 0.000171 0.000172 -0.025098 3 H -0.010017 0.000171 -0.000549 0.000701 -0.025098 4 H -0.010005 0.000172 0.000700 -0.000550 -0.025126 5 C -0.090690 -0.010007 0.006532 -0.010020 0.446637 6 H 0.006533 0.000172 -0.000198 0.000171 -0.025093 7 H -0.010008 0.000697 0.000170 -0.000546 -0.025107 8 H -0.010013 -0.000554 0.000173 0.000704 -0.025102 9 C -0.090690 -0.010016 -0.010006 0.006532 0.446637 10 H -0.010018 -0.000549 0.000700 0.000171 -0.025107 11 H -0.010008 0.000701 -0.000550 0.000172 -0.025136 12 H 0.006532 0.000171 0.000172 -0.000198 -0.025059 13 C 5.121621 0.380257 0.380271 0.380295 0.446685 14 H 0.380257 0.475456 -0.009162 -0.009162 -0.025053 15 H 0.380271 -0.009162 0.475454 -0.009154 -0.025088 16 H 0.380295 -0.009162 -0.009154 0.475470 -0.025122 17 P 0.446685 -0.025053 -0.025088 -0.025122 13.333076 Mulliken charges: 1 1 C -0.396418 2 H 0.200332 3 H 0.200346 4 H 0.200337 5 C -0.396389 6 H 0.200344 7 H 0.200353 8 H 0.200335 9 C -0.396387 10 H 0.200333 11 H 0.200343 12 H 0.200355 13 C -0.396620 14 H 0.200372 15 H 0.200383 16 H 0.200372 17 P 0.181609 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204597 5 C 0.204643 9 C 0.204645 13 C 0.204507 17 P 0.181609 Electronic spatial extent (au): = 4380.1769 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.6443 Y= -14.0501 Z= 0.0000 Tot= 22.5550 Quadrupole moment (field-independent basis, Debye-Ang): XX= 32.9380 YY= 9.2219 ZZ= -31.8772 XY= 51.6124 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.5104 YY= 5.7943 ZZ= -35.3047 XY= 51.6124 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.2953 YYY= 160.9911 ZZZ= 0.0004 XYY= -34.9206 XXY= -96.3454 XXZ= 0.0020 XZZ= 116.0561 YZZ= 91.7681 YYZ= -0.0024 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1910.7345 YYYY= -1477.7410 ZZZZ= -175.5848 XXXY= -337.2891 XXXZ= -0.0176 YYYX= -584.9351 YYYZ= 0.0195 ZZZX= -0.0084 ZZZY= 0.0030 XXYY= -201.1008 XXZZ= -482.9405 YYZZ= -322.6367 XXYZ= -0.0137 YYXZ= 0.0075 ZZXY= -331.3499 N-N= 3.115993988055D+02 E-N=-1.793978018573D+03 KE= 5.019524665482D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.312755118 0.000060220 -0.000002959 2 1 -0.016882578 0.012031845 0.000003005 3 1 -0.016939730 -0.006032595 -0.010386062 4 1 -0.016939406 -0.006038546 0.010380004 5 6 0.104185168 0.147262054 -0.255195564 6 1 -0.000016432 0.018062997 -0.010400583 7 1 0.016974976 0.006067362 -0.010486433 8 1 0.000011444 0.000037222 -0.020814331 9 6 0.104179356 0.147266776 0.255195201 10 1 0.000001058 0.000045278 0.020813211 11 1 0.016973721 0.006057621 0.010491975 12 1 -0.000009074 0.018068754 0.010394879 13 6 0.104194727 -0.294650952 0.000004302 14 1 0.016978078 -0.012047813 -0.000003206 15 1 0.000020326 -0.018121102 0.010354673 16 1 0.000014339 -0.018122584 -0.010347709 17 15 0.000009145 0.000053463 -0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.312755118 RMS 0.088120266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.363731735 RMS 0.080841022 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.09070 Eigenvalues --- 0.09070 0.09070 0.09171 0.09171 0.09171 Eigenvalues --- 0.09171 0.09171 0.09171 0.09171 0.09171 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16656 0.16656 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.87536 0.87536 0.87536 0.87536 RFO step: Lambda=-4.19087114D-01 EMin= 5.52951958D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.07292508 RMS(Int)= 0.00005678 Iteration 2 RMS(Cart)= 0.00004322 RMS(Int)= 0.00003369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01697 0.00000 0.01117 0.01117 2.03318 R2 2.02201 0.01697 0.00000 0.01117 0.01117 2.03318 R3 2.02201 0.01697 0.00000 0.01117 0.01117 2.03317 R4 2.77790 0.36352 0.00000 0.14627 0.14627 2.92416 R5 2.02201 0.01703 0.00000 0.01121 0.01121 2.03322 R6 2.02201 0.01698 0.00000 0.01117 0.01117 2.03318 R7 2.02201 0.01697 0.00000 0.01117 0.01117 2.03318 R8 2.77790 0.36361 0.00000 0.14631 0.14631 2.92420 R9 2.02201 0.01697 0.00000 0.01117 0.01117 2.03318 R10 2.02201 0.01698 0.00000 0.01117 0.01117 2.03318 R11 2.02201 0.01704 0.00000 0.01121 0.01121 2.03322 R12 2.77790 0.36361 0.00000 0.14631 0.14631 2.92420 R13 2.02201 0.01698 0.00000 0.01117 0.01117 2.03318 R14 2.02201 0.01699 0.00000 0.01118 0.01118 2.03319 R15 2.02201 0.01699 0.00000 0.01118 0.01118 2.03319 R16 2.77790 0.36373 0.00000 0.14635 0.14635 2.92425 A1 1.91063 -0.01206 0.00000 -0.01085 -0.01091 1.89973 A2 1.91063 -0.01206 0.00000 -0.01084 -0.01091 1.89973 A3 1.91063 0.01201 0.00000 0.01080 0.01074 1.92137 A4 1.91063 -0.01212 0.00000 -0.01090 -0.01096 1.89967 A5 1.91063 0.01211 0.00000 0.01089 0.01083 1.92146 A6 1.91063 0.01211 0.00000 0.01089 0.01083 1.92147 A7 1.91063 -0.01220 0.00000 -0.01097 -0.01103 1.89960 A8 1.91063 -0.01216 0.00000 -0.01094 -0.01100 1.89963 A9 1.91063 0.01211 0.00000 0.01089 0.01082 1.92146 A10 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89959 A11 1.91063 0.01229 0.00000 0.01106 0.01099 1.92162 A12 1.91063 0.01217 0.00000 0.01095 0.01089 1.92152 A13 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89959 A14 1.91063 -0.01216 0.00000 -0.01094 -0.01100 1.89963 A15 1.91063 0.01217 0.00000 0.01095 0.01089 1.92152 A16 1.91063 -0.01220 0.00000 -0.01097 -0.01103 1.89960 A17 1.91063 0.01229 0.00000 0.01106 0.01099 1.92162 A18 1.91063 0.01211 0.00000 0.01089 0.01082 1.92146 A19 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89959 A20 1.91063 -0.01221 0.00000 -0.01098 -0.01104 1.89959 A21 1.91063 0.01216 0.00000 0.01094 0.01087 1.92151 A22 1.91063 -0.01228 0.00000 -0.01104 -0.01111 1.89953 A23 1.91063 0.01226 0.00000 0.01103 0.01097 1.92160 A24 1.91063 0.01227 0.00000 0.01103 0.01097 1.92160 A25 1.91063 -0.00004 0.00000 -0.00004 -0.00004 1.91059 A26 1.91063 -0.00004 0.00000 -0.00004 -0.00004 1.91059 A27 1.91063 0.00002 0.00000 0.00002 0.00002 1.91066 A28 1.91063 0.00002 0.00000 0.00002 0.00002 1.91065 A29 1.91063 0.00002 0.00000 0.00002 0.00002 1.91065 A30 1.91063 0.00002 0.00000 0.00002 0.00002 1.91065 D1 -1.04722 0.00001 0.00000 0.00001 0.00001 -1.04721 D2 1.04718 -0.00001 0.00000 -0.00002 -0.00002 1.04716 D3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D4 1.04718 0.00001 0.00000 0.00002 0.00002 1.04719 D5 3.14157 -0.00001 0.00000 -0.00001 -0.00001 3.14156 D6 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D7 3.14157 0.00001 0.00000 0.00001 0.00001 3.14158 D8 -1.04722 -0.00002 0.00000 -0.00002 -0.00002 -1.04724 D9 1.04718 -0.00001 0.00000 -0.00001 -0.00001 1.04717 D10 1.04526 -0.00002 0.00000 -0.00002 -0.00002 1.04524 D11 -1.04914 0.00005 0.00000 0.00005 0.00005 -1.04909 D12 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D13 3.13965 -0.00002 0.00000 -0.00002 -0.00002 3.13963 D14 1.04526 0.00005 0.00000 0.00005 0.00005 1.04531 D15 -1.04914 -0.00001 0.00000 -0.00001 -0.00001 -1.04914 D16 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04913 D17 3.13965 0.00007 0.00000 0.00008 0.00008 3.13973 D18 1.04526 0.00002 0.00000 0.00002 0.00002 1.04528 D19 1.04696 0.00000 0.00000 0.00000 0.00000 1.04696 D20 3.14135 -0.00007 0.00000 -0.00007 -0.00007 3.14128 D21 -1.04744 -0.00001 0.00000 -0.00001 -0.00001 -1.04745 D22 3.14135 0.00003 0.00000 0.00003 0.00003 3.14138 D23 -1.04744 -0.00004 0.00000 -0.00004 -0.00004 -1.04748 D24 1.04696 0.00001 0.00000 0.00002 0.00002 1.04697 D25 -1.04744 0.00003 0.00000 0.00003 0.00003 -1.04741 D26 1.04696 -0.00004 0.00000 -0.00004 -0.00004 1.04692 D27 3.14135 0.00001 0.00000 0.00002 0.00002 3.14137 D28 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D29 1.04701 0.00003 0.00000 0.00003 0.00003 1.04703 D30 -1.04739 -0.00003 0.00000 -0.00003 -0.00003 -1.04741 D31 -1.04739 0.00001 0.00000 0.00001 0.00001 -1.04738 D32 3.14140 0.00003 0.00000 0.00003 0.00003 3.14144 D33 1.04701 -0.00002 0.00000 -0.00002 -0.00002 1.04699 D34 1.04701 -0.00001 0.00000 -0.00001 -0.00001 1.04700 D35 -1.04739 0.00002 0.00000 0.00002 0.00002 -1.04737 D36 3.14140 -0.00004 0.00000 -0.00004 -0.00004 3.14137 Item Value Threshold Converged? Maximum Force 0.363732 0.000450 NO RMS Force 0.080841 0.000300 NO Maximum Displacement 0.170732 0.001800 NO RMS Displacement 0.072922 0.001200 NO Predicted change in Energy=-1.802925D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.220863 -2.925115 0.000000 2 1 0 -5.590327 -1.914629 0.000021 3 1 0 -5.590488 -3.430299 -0.875071 4 1 0 -5.590490 -3.430336 0.875047 5 6 0 -3.157683 -2.195721 -1.263474 6 1 0 -3.512406 -1.180004 -1.274523 7 1 0 -2.081838 -2.188121 -1.272766 8 1 0 -3.509231 -2.696176 -2.148655 9 6 0 -3.157684 -2.195721 1.263474 10 1 0 -3.511024 -2.694910 2.148655 11 1 0 -2.081837 -2.190019 1.273862 12 1 0 -3.510618 -1.179369 1.273425 13 6 0 -3.157681 -4.384146 0.000001 14 1 0 -2.081833 -4.395872 -0.000191 15 1 0 -3.510600 -4.901078 0.875117 16 1 0 -3.510913 -4.901191 -0.874921 17 15 0 -3.673462 -2.925187 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075911 0.000000 3 H 1.075910 1.750155 0.000000 4 H 1.075909 1.750154 1.750117 0.000000 5 C 2.526873 2.755574 2.755645 3.466423 0.000000 6 H 2.754749 2.545956 3.088982 3.742068 1.075932 7 H 3.466492 3.742229 3.743233 4.297306 1.075912 8 H 2.756594 3.091696 2.548055 3.743448 1.075911 9 C 2.526873 2.755554 3.466424 2.755666 2.526948 10 H 2.755587 3.090141 3.742711 2.546980 3.466505 11 H 3.466493 3.742728 4.297306 3.742737 2.756003 12 H 2.755754 2.547029 3.742804 3.090538 2.755611 13 C 2.526952 3.466451 2.755743 2.755724 2.526969 14 H 3.466501 4.297220 3.742780 3.742856 2.755721 15 H 2.755950 3.742985 3.090677 2.547356 3.466566 16 H 2.755774 3.742865 2.547186 3.090379 2.755959 17 P 1.547401 2.166933 2.166997 2.166998 1.547421 6 7 8 9 10 6 H 0.000000 7 H 1.750094 0.000000 8 H 1.750112 1.750071 0.000000 9 C 2.756616 2.754998 3.466505 0.000000 10 H 3.743405 3.742396 4.297310 1.075911 0.000000 11 H 3.092074 2.546629 3.742629 1.075912 1.750072 12 H 2.547949 3.089026 3.743172 1.075934 1.750112 13 C 3.466520 2.756791 2.754914 2.526968 2.755917 14 H 3.743296 2.548256 3.089066 2.755897 3.090856 15 H 4.297365 3.743648 3.742298 2.755781 2.547366 16 H 3.742581 3.092132 2.546466 3.466565 3.742951 17 P 2.167027 2.167133 2.167057 1.547421 2.167056 11 12 13 14 15 11 H 0.000000 12 H 1.750094 0.000000 13 C 2.755786 3.466521 0.000000 14 H 2.547351 3.742915 1.075912 0.000000 15 H 3.090340 3.742963 1.075918 1.750078 0.000000 16 H 3.742991 4.297366 1.075917 1.750077 1.750038 17 P 2.167133 2.167028 1.547447 2.167071 2.167141 16 17 16 H 0.000000 17 P 2.167141 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4143947 4.4142961 4.4141035 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 298.6618885690 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 9.99D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000014 -0.000033 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.642630735 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.191109225 0.000052579 -0.000002828 2 1 -0.011576269 0.009520378 0.000001604 3 1 -0.011603412 -0.004791450 -0.008243622 4 1 -0.011602526 -0.004795518 0.008240351 5 6 0.063653183 0.089960521 -0.155894036 6 1 -0.000618029 0.013442533 -0.006789288 7 1 0.012838397 0.003976158 -0.006792568 8 1 -0.000606061 -0.000835930 -0.014998804 9 6 0.063648109 0.089964629 0.155893913 10 1 -0.000615563 -0.000830062 0.014998754 11 1 0.012838525 0.003968431 0.006796494 12 1 -0.000610249 0.013446629 0.006785036 13 6 0.063650361 -0.179995203 0.000003950 14 1 0.012885364 -0.007845987 -0.000002096 15 1 -0.000601565 -0.012650656 0.008239204 16 1 -0.000606222 -0.012651875 -0.008235236 17 15 0.000035182 0.000064822 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.191109225 RMS 0.053976655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.226063140 RMS 0.050324528 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.75D-01 DEPred=-1.80D-01 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.70D-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)= 0.10495180 RMS(Int)= 0.02048843 Iteration 2 RMS(Cart)= 0.04092837 RMS(Int)= 0.00019033 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03318 0.01292 0.02234 0.00000 0.02234 2.05552 R2 2.03318 0.01294 0.02234 0.00000 0.02234 2.05551 R3 2.03317 0.01294 0.02233 0.00000 0.02233 2.05551 R4 2.92416 0.22589 0.29253 0.00000 0.29253 3.21670 R5 2.03322 0.01296 0.02242 0.00000 0.02242 2.05564 R6 2.03318 0.01293 0.02235 0.00000 0.02235 2.05553 R7 2.03318 0.01293 0.02234 0.00000 0.02234 2.05552 R8 2.92420 0.22594 0.29261 0.00000 0.29261 3.21681 R9 2.03318 0.01293 0.02234 0.00000 0.02234 2.05552 R10 2.03318 0.01293 0.02234 0.00000 0.02234 2.05552 R11 2.03322 0.01296 0.02243 0.00000 0.02243 2.05565 R12 2.92420 0.22594 0.29261 0.00000 0.29261 3.21681 R13 2.03318 0.01296 0.02234 0.00000 0.02234 2.05552 R14 2.03319 0.01298 0.02237 0.00000 0.02237 2.05555 R15 2.03319 0.01298 0.02236 0.00000 0.02236 2.05555 R16 2.92425 0.22606 0.29271 0.00000 0.29271 3.21696 A1 1.89973 -0.00773 -0.02181 0.00000 -0.02215 1.87758 A2 1.89973 -0.00773 -0.02181 0.00000 -0.02215 1.87758 A3 1.92137 0.00754 0.02148 0.00000 0.02113 1.94250 A4 1.89967 -0.00776 -0.02192 0.00000 -0.02226 1.87741 A5 1.92146 0.00758 0.02166 0.00000 0.02131 1.94277 A6 1.92147 0.00758 0.02166 0.00000 0.02131 1.94277 A7 1.89960 -0.00784 -0.02207 0.00000 -0.02241 1.87719 A8 1.89963 -0.00781 -0.02201 0.00000 -0.02234 1.87729 A9 1.92146 0.00763 0.02165 0.00000 0.02129 1.94274 A10 1.89959 -0.00781 -0.02208 0.00000 -0.02243 1.87717 A11 1.92162 0.00770 0.02198 0.00000 0.02162 1.94324 A12 1.92152 0.00762 0.02177 0.00000 0.02141 1.94293 A13 1.89959 -0.00781 -0.02208 0.00000 -0.02243 1.87717 A14 1.89963 -0.00782 -0.02201 0.00000 -0.02234 1.87729 A15 1.92152 0.00761 0.02177 0.00000 0.02141 1.94293 A16 1.89960 -0.00784 -0.02207 0.00000 -0.02241 1.87719 A17 1.92162 0.00770 0.02198 0.00000 0.02162 1.94324 A18 1.92146 0.00763 0.02165 0.00000 0.02129 1.94274 A19 1.89959 -0.00784 -0.02208 0.00000 -0.02242 1.87717 A20 1.89959 -0.00784 -0.02208 0.00000 -0.02242 1.87717 A21 1.92151 0.00766 0.02175 0.00000 0.02138 1.94289 A22 1.89953 -0.00788 -0.02221 0.00000 -0.02256 1.87697 A23 1.92160 0.00769 0.02193 0.00000 0.02157 1.94317 A24 1.92160 0.00769 0.02194 0.00000 0.02157 1.94317 A25 1.91059 -0.00002 -0.00009 0.00000 -0.00009 1.91050 A26 1.91059 -0.00002 -0.00009 0.00000 -0.00009 1.91050 A27 1.91066 -0.00001 0.00004 0.00000 0.00004 1.91070 A28 1.91065 0.00000 0.00004 0.00000 0.00004 1.91070 A29 1.91065 0.00002 0.00004 0.00000 0.00004 1.91070 A30 1.91065 0.00002 0.00004 0.00000 0.00004 1.91070 D1 -1.04721 0.00001 0.00002 0.00000 0.00002 -1.04718 D2 1.04716 -0.00001 -0.00003 0.00000 -0.00003 1.04713 D3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D4 1.04719 0.00001 0.00003 0.00000 0.00003 1.04722 D5 3.14156 -0.00001 -0.00002 0.00000 -0.00003 3.14154 D6 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D7 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D8 -1.04724 -0.00002 -0.00004 0.00000 -0.00004 -1.04728 D9 1.04717 -0.00001 -0.00001 0.00000 -0.00001 1.04716 D10 1.04524 -0.00001 -0.00004 0.00000 -0.00004 1.04520 D11 -1.04909 0.00002 0.00010 0.00000 0.00009 -1.04899 D12 3.13965 -0.00002 -0.00001 0.00000 -0.00001 3.13964 D13 3.13963 -0.00001 -0.00004 0.00000 -0.00004 3.13960 D14 1.04531 0.00002 0.00009 0.00000 0.00009 1.04540 D15 -1.04914 -0.00002 -0.00001 0.00000 -0.00001 -1.04915 D16 -1.04913 0.00001 0.00002 0.00000 0.00002 -1.04910 D17 3.13973 0.00004 0.00015 0.00000 0.00016 3.13989 D18 1.04528 0.00000 0.00005 0.00000 0.00005 1.04533 D19 1.04696 0.00000 0.00000 0.00000 0.00000 1.04695 D20 3.14128 -0.00004 -0.00013 0.00000 -0.00014 3.14115 D21 -1.04745 0.00001 -0.00003 0.00000 -0.00003 -1.04748 D22 3.14138 0.00002 0.00006 0.00000 0.00006 3.14144 D23 -1.04748 -0.00001 -0.00007 0.00000 -0.00007 -1.04755 D24 1.04697 0.00003 0.00003 0.00000 0.00003 1.04700 D25 -1.04741 0.00002 0.00006 0.00000 0.00006 -1.04735 D26 1.04692 -0.00001 -0.00007 0.00000 -0.00007 1.04685 D27 3.14137 0.00003 0.00003 0.00000 0.00003 3.14140 D28 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D29 1.04703 0.00002 0.00005 0.00000 0.00005 1.04708 D30 -1.04741 -0.00002 -0.00005 0.00000 -0.00005 -1.04747 D31 -1.04738 0.00001 0.00001 0.00000 0.00001 -1.04737 D32 3.14144 0.00003 0.00007 0.00000 0.00007 3.14150 D33 1.04699 -0.00001 -0.00004 0.00000 -0.00004 1.04695 D34 1.04700 -0.00001 -0.00002 0.00000 -0.00002 1.04698 D35 -1.04737 0.00000 0.00003 0.00000 0.00003 -1.04734 D36 3.14137 -0.00003 -0.00007 0.00000 -0.00007 3.14130 Item Value Threshold Converged? Maximum Force 0.226063 0.000450 NO RMS Force 0.050325 0.000300 NO Maximum Displacement 0.341192 0.001800 NO RMS Displacement 0.145751 0.001200 NO Predicted change in Energy=-1.074598D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.375640 -2.925033 -0.000001 2 1 0 -5.770593 -1.911535 0.000023 3 1 0 -5.771037 -3.431646 -0.877589 4 1 0 -5.771041 -3.431690 0.877556 5 6 0 -3.106131 -2.122743 -1.389924 6 1 0 -3.453684 -1.092433 -1.421101 7 1 0 -2.018977 -2.103311 -1.419746 8 1 0 -3.450510 -2.612884 -2.297851 9 6 0 -3.106133 -2.122742 1.389924 10 1 0 -3.452294 -2.611625 2.297849 11 1 0 -2.018978 -2.105195 1.420835 12 1 0 -3.451910 -1.091800 1.420009 13 6 0 -3.106066 -4.530235 0.000002 14 1 0 -2.018898 -4.565370 -0.000191 15 1 0 -3.451667 -5.072154 0.877551 16 1 0 -3.451983 -5.072270 -0.877346 17 15 0 -3.673437 -2.925227 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087734 0.000000 3 H 1.087730 1.755261 0.000000 4 H 1.087727 1.755259 1.755145 0.000000 5 C 2.779608 3.012627 3.012878 3.735847 0.000000 6 H 3.011953 2.838766 3.337281 4.015731 1.087797 7 H 3.736052 4.015862 4.017009 4.595669 1.087737 8 H 3.013913 3.339895 2.841190 4.017277 1.087734 9 C 2.779609 3.012604 3.735848 3.012906 2.779848 10 H 3.012906 3.338359 4.016518 2.840128 3.736108 11 H 3.736053 4.016320 4.595669 4.016556 3.013732 12 H 3.012957 2.839827 4.016489 3.338819 3.012994 13 C 2.779863 3.735946 3.013160 3.013136 2.779913 14 H 3.736097 4.595439 4.016679 4.016746 3.013281 15 H 3.013619 4.017087 3.339350 2.840883 3.736290 16 H 3.013440 4.016962 2.840715 3.339044 3.013646 17 P 1.702203 2.329299 2.329495 2.329496 1.702264 6 7 8 9 10 6 H 0.000000 7 H 1.755067 0.000000 8 H 1.755126 1.754999 0.000000 9 C 3.013999 3.012727 3.736109 0.000000 10 H 4.017280 4.016627 4.595701 1.087733 0.000000 11 H 3.340759 2.840581 4.016921 1.087736 1.754998 12 H 2.841111 3.337763 4.016987 1.087801 1.755127 13 C 3.736156 3.014534 3.012476 2.779911 3.013477 14 H 4.017323 2.841984 3.337807 3.013458 3.339571 15 H 4.595866 4.017985 4.016365 3.013461 2.841030 16 H 4.016812 3.341022 2.840145 3.736287 4.017044 17 P 2.329582 2.329906 2.329672 1.702264 2.329670 11 12 13 14 15 11 H 0.000000 12 H 1.755069 0.000000 13 C 3.013528 3.736157 0.000000 14 H 2.841087 4.016987 1.087736 0.000000 15 H 3.339252 4.017148 1.087753 1.755018 0.000000 16 H 4.017297 4.595866 1.087750 1.755016 1.754896 17 P 2.329906 2.329583 1.702340 2.329715 2.329930 16 17 16 H 0.000000 17 P 2.329930 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7031066 3.7028690 3.7023932 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 276.0392870513 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.11D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000032 -0.000069 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.803207773 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055403224 0.000006963 -0.000003002 2 1 -0.001705914 0.004306611 0.000000543 3 1 -0.001673218 -0.002174342 -0.003775391 4 1 -0.001672855 -0.002176641 0.003775305 5 6 0.018460451 0.026111765 -0.045201191 6 1 -0.001467836 0.004385899 -0.000149328 7 1 0.004662698 0.000102734 -0.000069645 8 1 -0.001497431 -0.002127993 -0.003863099 9 6 0.018455904 0.026116244 0.045200453 10 1 -0.001500237 -0.002126959 0.003863973 11 1 0.004663085 0.000101084 0.000070181 12 1 -0.001464588 0.004385563 0.000148644 13 6 0.018479590 -0.052220050 0.000003716 14 1 0.004682802 -0.000137294 -0.000000726 15 1 -0.001488213 -0.002319389 0.003794247 16 1 -0.001490807 -0.002320562 -0.003794373 17 15 -0.000040207 0.000086366 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.055403224 RMS 0.015674491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060465354 RMS 0.013463312 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.08943 Eigenvalues --- 0.08943 0.08943 0.08943 0.08945 0.08945 Eigenvalues --- 0.08945 0.08946 0.09069 0.09070 0.09071 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 0.16326 0.16655 0.16656 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37375 0.56255 0.87536 0.87536 0.87536 RFO step: Lambda=-5.34252051D-04 EMin= 5.52951958D-02 Quartic linear search produced a step of 0.73177. Iteration 1 RMS(Cart)= 0.09716082 RMS(Int)= 0.00327736 Iteration 2 RMS(Cart)= 0.00658463 RMS(Int)= 0.00010605 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05552 0.00464 0.01635 0.00864 0.02499 2.08051 R2 2.05551 0.00466 0.01634 0.00873 0.02507 2.08059 R3 2.05551 0.00467 0.01634 0.00873 0.02508 2.08058 R4 3.21670 0.06046 0.21407 0.00080 0.21486 3.43156 R5 2.05564 0.00462 0.01641 0.00855 0.02496 2.08060 R6 2.05553 0.00467 0.01635 0.00877 0.02512 2.08064 R7 2.05552 0.00466 0.01635 0.00872 0.02507 2.08059 R8 3.21681 0.06038 0.21412 0.00063 0.21475 3.43157 R9 2.05552 0.00466 0.01635 0.00873 0.02507 2.08059 R10 2.05552 0.00467 0.01635 0.00877 0.02512 2.08064 R11 2.05565 0.00462 0.01641 0.00854 0.02495 2.08060 R12 3.21681 0.06038 0.21412 0.00063 0.21475 3.43157 R13 2.05552 0.00468 0.01635 0.00875 0.02510 2.08063 R14 2.05555 0.00469 0.01637 0.00879 0.02516 2.08071 R15 2.05555 0.00469 0.01636 0.00880 0.02516 2.08071 R16 3.21696 0.06047 0.21419 0.00071 0.21491 3.43187 A1 1.87758 0.00000 -0.01621 0.00703 -0.00936 1.86822 A2 1.87758 0.00000 -0.01621 0.00704 -0.00936 1.86823 A3 1.94250 0.00004 0.01546 -0.00623 0.00903 1.95153 A4 1.87741 0.00003 -0.01629 0.00738 -0.00910 1.86831 A5 1.94277 -0.00003 0.01559 -0.00695 0.00844 1.95121 A6 1.94277 -0.00003 0.01559 -0.00695 0.00844 1.95121 A7 1.87719 0.00000 -0.01640 0.00717 -0.00942 1.86777 A8 1.87729 0.00001 -0.01635 0.00739 -0.00914 1.86814 A9 1.94274 0.00005 0.01558 -0.00629 0.00908 1.95183 A10 1.87717 0.00006 -0.01641 0.00770 -0.00890 1.86827 A11 1.94324 -0.00006 0.01582 -0.00742 0.00820 1.95144 A12 1.94293 -0.00005 0.01567 -0.00718 0.00829 1.95122 A13 1.87717 0.00006 -0.01641 0.00770 -0.00889 1.86827 A14 1.87729 0.00001 -0.01635 0.00739 -0.00915 1.86814 A15 1.94293 -0.00005 0.01567 -0.00718 0.00829 1.95122 A16 1.87719 0.00000 -0.01640 0.00716 -0.00942 1.86777 A17 1.94324 -0.00006 0.01582 -0.00742 0.00819 1.95144 A18 1.94274 0.00005 0.01558 -0.00628 0.00909 1.95183 A19 1.87717 0.00001 -0.01641 0.00734 -0.00926 1.86791 A20 1.87717 0.00001 -0.01641 0.00734 -0.00925 1.86792 A21 1.94289 0.00000 0.01565 -0.00691 0.00853 1.95143 A22 1.87697 0.00002 -0.01651 0.00751 -0.00919 1.86778 A23 1.94317 -0.00002 0.01578 -0.00695 0.00863 1.95179 A24 1.94317 -0.00002 0.01578 -0.00695 0.00862 1.95179 A25 1.91050 0.00003 -0.00006 0.00050 0.00044 1.91094 A26 1.91050 0.00003 -0.00006 0.00050 0.00044 1.91094 A27 1.91070 -0.00002 0.00003 -0.00012 -0.00009 1.91061 A28 1.91070 -0.00002 0.00003 -0.00025 -0.00022 1.91048 A29 1.91070 -0.00001 0.00003 -0.00032 -0.00029 1.91041 A30 1.91070 -0.00001 0.00003 -0.00032 -0.00029 1.91041 D1 -1.04718 -0.00001 0.00002 -0.00017 -0.00015 -1.04734 D2 1.04713 0.00000 -0.00002 0.00014 0.00012 1.04725 D3 3.14157 0.00000 0.00000 -0.00001 -0.00002 3.14155 D4 1.04722 0.00000 0.00002 -0.00015 -0.00013 1.04709 D5 3.14154 0.00001 -0.00002 0.00016 0.00014 -3.14151 D6 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D7 -3.14159 -0.00001 0.00001 -0.00019 -0.00018 3.14142 D8 -1.04728 0.00000 -0.00003 0.00012 0.00009 -1.04718 D9 1.04716 0.00000 -0.00001 -0.00003 -0.00004 1.04712 D10 1.04520 0.00002 -0.00003 0.00029 0.00026 1.04546 D11 -1.04899 -0.00003 0.00007 -0.00048 -0.00041 -1.04941 D12 3.13964 0.00001 -0.00001 0.00025 0.00025 3.13989 D13 3.13960 0.00001 -0.00003 0.00011 0.00009 3.13968 D14 1.04540 -0.00004 0.00007 -0.00066 -0.00059 1.04481 D15 -1.04915 0.00000 -0.00001 0.00008 0.00007 -1.04908 D16 -1.04910 0.00001 0.00002 0.00001 0.00003 -1.04908 D17 3.13989 -0.00004 0.00011 -0.00076 -0.00065 3.13924 D18 1.04533 -0.00001 0.00004 -0.00002 0.00001 1.04535 D19 1.04695 0.00000 0.00000 0.00011 0.00011 1.04706 D20 3.14115 0.00004 -0.00010 0.00088 0.00078 -3.14126 D21 -1.04748 0.00001 -0.00002 0.00014 0.00012 -1.04736 D22 3.14144 -0.00001 0.00004 0.00001 0.00005 3.14149 D23 -1.04755 0.00004 -0.00005 0.00078 0.00073 -1.04682 D24 1.04700 0.00001 0.00002 0.00004 0.00007 1.04707 D25 -1.04735 -0.00002 0.00004 -0.00017 -0.00013 -1.04748 D26 1.04685 0.00003 -0.00005 0.00060 0.00054 1.04739 D27 3.14140 0.00000 0.00002 -0.00014 -0.00011 3.14129 D28 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D29 1.04708 -0.00002 0.00004 -0.00035 -0.00031 1.04677 D30 -1.04747 0.00002 -0.00004 0.00034 0.00030 -1.04716 D31 -1.04737 0.00000 0.00001 -0.00007 -0.00006 -1.04742 D32 3.14150 -0.00002 0.00005 -0.00041 -0.00037 3.14114 D33 1.04695 0.00002 -0.00003 0.00028 0.00025 1.04720 D34 1.04698 0.00000 -0.00001 0.00006 0.00004 1.04702 D35 -1.04734 -0.00002 0.00002 -0.00029 -0.00027 -1.04760 D36 3.14130 0.00002 -0.00005 0.00040 0.00035 -3.14154 Item Value Threshold Converged? Maximum Force 0.060465 0.000450 NO RMS Force 0.013463 0.000300 NO Maximum Displacement 0.242587 0.001800 NO RMS Displacement 0.103722 0.001200 NO Predicted change in Energy=-5.095547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.489742 -2.925140 -0.000010 2 1 0 -5.898964 -1.903062 0.000028 3 1 0 -5.898490 -3.436320 -0.885345 4 1 0 -5.898498 -3.436396 0.885276 5 6 0 -3.068090 -2.069093 -1.482602 6 1 0 -3.414792 -1.024882 -1.522954 7 1 0 -1.967969 -2.045000 -1.520225 8 1 0 -3.411933 -2.559087 -2.406660 9 6 0 -3.068104 -2.069083 1.482600 10 1 0 -3.413640 -2.557879 2.406660 11 1 0 -1.967983 -2.046771 1.521257 12 1 0 -3.413123 -1.024273 1.521914 13 6 0 -3.068337 -4.637096 0.000012 14 1 0 -1.968229 -4.681903 -0.000183 15 1 0 -3.413460 -5.193417 0.885305 16 1 0 -3.413785 -5.193546 -0.885072 17 15 0 -3.673838 -2.924945 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100956 0.000000 3 H 1.100998 1.770527 0.000000 4 H 1.100997 1.770530 1.770621 0.000000 5 C 2.965686 3.199938 3.199560 3.935424 0.000000 6 H 3.199337 3.043318 3.519991 4.217080 1.101004 7 H 3.935554 4.217113 4.217563 4.813676 1.101028 8 H 3.200508 3.522476 3.044159 4.217762 1.101001 9 C 2.965687 3.199899 3.935427 3.199604 2.965202 10 H 3.199553 3.521008 4.217041 3.043175 3.935057 11 H 3.935553 4.217512 4.813675 4.217164 3.199048 12 H 3.200296 3.044309 4.217809 3.521467 3.199658 13 C 2.965467 3.935402 3.199294 3.199247 2.965263 14 H 3.935388 4.813797 4.216864 4.216911 3.199068 15 H 3.199970 4.217568 3.521074 3.043441 3.935436 16 H 3.199781 4.217440 3.043288 3.520725 3.199805 17 P 1.815904 2.448557 2.448349 2.448347 1.815908 6 7 8 9 10 6 H 0.000000 7 H 1.770295 0.000000 8 H 1.770517 1.770617 0.000000 9 C 3.200610 3.198099 3.935055 0.000000 10 H 4.218050 4.215855 4.813320 1.101001 0.000000 11 H 3.522036 3.041483 4.216158 1.101026 1.770620 12 H 3.044868 3.519228 4.217742 1.101005 1.770515 13 C 3.935423 3.200140 3.198163 2.965259 3.199114 14 H 4.217249 3.043647 3.518773 3.199250 3.520452 15 H 4.814187 4.217647 4.216245 3.199609 3.043120 16 H 4.217186 3.522378 3.042303 3.935433 4.216899 17 P 2.448823 2.448546 2.448358 1.815907 2.448357 11 12 13 14 15 11 H 0.000000 12 H 1.770292 0.000000 13 C 3.199180 3.935423 0.000000 14 H 3.042811 4.216961 1.101021 0.000000 15 H 3.520684 4.217468 1.101066 1.770432 0.000000 16 H 4.216984 4.814190 1.101065 1.770435 1.770377 17 P 2.448542 2.448827 1.816065 2.448674 2.448984 16 17 16 H 0.000000 17 P 2.448985 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.2849394 3.2843779 3.2842981 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.6025662137 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000254 0.000196 0.000004 Rot= 1.000000 0.000001 0.000001 0.000001 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.824901544 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013553484 -0.000038130 -0.000002031 2 1 0.005523595 -0.002525507 0.000000484 3 1 0.005537818 0.001263163 0.002190431 4 1 0.005537689 0.001262736 -0.002190191 5 6 0.004539190 0.006384476 -0.011104730 6 1 -0.000666843 -0.004715424 0.003805725 7 1 -0.004232519 -0.002207054 0.003803699 8 1 -0.000644491 -0.000925132 0.005979215 9 6 0.004535548 0.006387084 0.011104530 10 1 -0.000636111 -0.000930794 -0.005979234 11 1 -0.004231925 -0.002199067 -0.003808407 12 1 -0.000674388 -0.004718461 -0.003801083 13 6 0.004555795 -0.012878141 0.000002234 14 1 -0.004244518 0.004411824 0.000000279 15 1 -0.000647722 0.005667571 -0.002188338 16 1 -0.000646921 0.005667925 0.002187363 17 15 -0.000050713 0.000092930 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.013553484 RMS 0.004821706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004424859 RMS 0.002910528 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.17D-02 DEPred=-5.10D-04 R= 4.26D+01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 8.4853D-01 1.3215D+00 Trust test= 4.26D+01 RLast= 4.40D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05530 0.05530 0.05530 0.05530 0.08882 Eigenvalues --- 0.08883 0.08883 0.08884 0.08885 0.08885 Eigenvalues --- 0.08885 0.08886 0.09067 0.09069 0.09073 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 0.16213 0.16655 0.16656 0.29977 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 0.38153 0.87536 0.87536 0.87536 RFO step: Lambda=-2.58188742D-03 EMin= 5.52951866D-02 Quartic linear search produced a step of -0.10756. Iteration 1 RMS(Cart)= 0.02275202 RMS(Int)= 0.00025843 Iteration 2 RMS(Cart)= 0.00023407 RMS(Int)= 0.00013322 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08051 -0.00439 -0.00269 -0.00861 -0.01129 2.06921 R2 2.08059 -0.00441 -0.00270 -0.00863 -0.01133 2.06926 R3 2.08058 -0.00441 -0.00270 -0.00863 -0.01132 2.06926 R4 3.43156 -0.00305 -0.02311 0.01272 -0.01039 3.42117 R5 2.08060 -0.00440 -0.00268 -0.00863 -0.01132 2.06928 R6 2.08064 -0.00441 -0.00270 -0.00863 -0.01133 2.06931 R7 2.08059 -0.00441 -0.00270 -0.00863 -0.01133 2.06926 R8 3.43157 -0.00305 -0.02310 0.01270 -0.01040 3.42117 R9 2.08059 -0.00441 -0.00270 -0.00863 -0.01133 2.06926 R10 2.08064 -0.00440 -0.00270 -0.00862 -0.01133 2.06931 R11 2.08060 -0.00440 -0.00268 -0.00864 -0.01132 2.06928 R12 3.43157 -0.00305 -0.02310 0.01270 -0.01040 3.42117 R13 2.08063 -0.00442 -0.00270 -0.00867 -0.01137 2.06926 R14 2.08071 -0.00442 -0.00271 -0.00865 -0.01135 2.06936 R15 2.08071 -0.00442 -0.00271 -0.00865 -0.01135 2.06936 R16 3.43187 -0.00303 -0.02312 0.01274 -0.01038 3.42149 A1 1.86822 0.00435 0.00101 0.02365 0.02441 1.89263 A2 1.86823 0.00435 0.00101 0.02364 0.02441 1.89264 A3 1.95153 -0.00402 -0.00097 -0.02180 -0.02302 1.92850 A4 1.86831 0.00436 0.00098 0.02369 0.02443 1.89274 A5 1.95121 -0.00403 -0.00091 -0.02190 -0.02306 1.92815 A6 1.95121 -0.00403 -0.00091 -0.02190 -0.02306 1.92815 A7 1.86777 0.00438 0.00101 0.02379 0.02456 1.89234 A8 1.86814 0.00436 0.00098 0.02374 0.02449 1.89263 A9 1.95183 -0.00404 -0.00098 -0.02190 -0.02313 1.92870 A10 1.86827 0.00436 0.00096 0.02369 0.02440 1.89267 A11 1.95144 -0.00406 -0.00088 -0.02210 -0.02323 1.92821 A12 1.95122 -0.00401 -0.00089 -0.02181 -0.02295 1.92827 A13 1.86827 0.00436 0.00096 0.02369 0.02440 1.89267 A14 1.86814 0.00437 0.00098 0.02374 0.02449 1.89263 A15 1.95122 -0.00401 -0.00089 -0.02181 -0.02295 1.92827 A16 1.86777 0.00438 0.00101 0.02379 0.02456 1.89233 A17 1.95144 -0.00406 -0.00088 -0.02210 -0.02323 1.92820 A18 1.95183 -0.00404 -0.00098 -0.02190 -0.02313 1.92871 A19 1.86791 0.00438 0.00100 0.02379 0.02454 1.89245 A20 1.86792 0.00438 0.00100 0.02378 0.02454 1.89246 A21 1.95143 -0.00406 -0.00092 -0.02207 -0.02325 1.92818 A22 1.86778 0.00438 0.00099 0.02384 0.02459 1.89237 A23 1.95179 -0.00404 -0.00093 -0.02194 -0.02312 1.92867 A24 1.95179 -0.00404 -0.00093 -0.02194 -0.02312 1.92867 A25 1.91094 0.00001 -0.00005 0.00015 0.00011 1.91105 A26 1.91094 0.00001 -0.00005 0.00015 0.00011 1.91105 A27 1.91061 0.00000 0.00001 -0.00002 -0.00001 1.91060 A28 1.91048 0.00000 0.00002 0.00001 0.00003 1.91051 A29 1.91041 -0.00002 0.00003 -0.00014 -0.00011 1.91030 A30 1.91041 -0.00002 0.00003 -0.00014 -0.00011 1.91030 D1 -1.04734 -0.00001 0.00002 -0.00010 -0.00008 -1.04742 D2 1.04725 0.00001 -0.00001 0.00009 0.00008 1.04733 D3 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D4 1.04709 -0.00001 0.00001 -0.00010 -0.00009 1.04700 D5 -3.14151 0.00001 -0.00001 0.00009 0.00008 -3.14143 D6 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D7 3.14142 -0.00001 0.00002 -0.00010 -0.00008 3.14134 D8 -1.04718 0.00001 -0.00001 0.00010 0.00009 -1.04710 D9 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D10 1.04546 0.00001 -0.00003 0.00011 0.00008 1.04555 D11 -1.04941 -0.00002 0.00004 -0.00017 -0.00013 -1.04953 D12 3.13989 0.00001 -0.00003 0.00009 0.00006 3.13995 D13 3.13968 0.00001 -0.00001 0.00009 0.00008 3.13976 D14 1.04481 -0.00002 0.00006 -0.00020 -0.00013 1.04468 D15 -1.04908 0.00001 -0.00001 0.00007 0.00006 -1.04902 D16 -1.04908 0.00000 0.00000 0.00000 0.00000 -1.04908 D17 3.13924 -0.00003 0.00007 -0.00028 -0.00021 3.13903 D18 1.04535 0.00000 0.00000 -0.00002 -0.00002 1.04533 D19 1.04706 0.00000 -0.00001 0.00004 0.00003 1.04709 D20 -3.14126 0.00003 -0.00008 0.00032 0.00024 -3.14102 D21 -1.04736 0.00000 -0.00001 0.00006 0.00005 -1.04732 D22 3.14149 -0.00001 -0.00001 -0.00005 -0.00006 3.14144 D23 -1.04682 0.00002 -0.00008 0.00023 0.00016 -1.04667 D24 1.04707 -0.00001 -0.00001 -0.00003 -0.00004 1.04704 D25 -1.04748 -0.00001 0.00001 -0.00007 -0.00006 -1.04754 D26 1.04739 0.00002 -0.00006 0.00021 0.00015 1.04754 D27 3.14129 -0.00001 0.00001 -0.00005 -0.00004 3.14125 D28 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D29 1.04677 -0.00001 0.00003 -0.00009 -0.00005 1.04672 D30 -1.04716 0.00001 -0.00003 0.00009 0.00005 -1.04711 D31 -1.04742 -0.00001 0.00001 -0.00005 -0.00004 -1.04747 D32 3.14114 -0.00001 0.00004 -0.00014 -0.00010 3.14104 D33 1.04720 0.00000 -0.00003 0.00004 0.00001 1.04721 D34 1.04702 0.00001 0.00000 0.00005 0.00005 1.04707 D35 -1.04760 0.00000 0.00003 -0.00003 -0.00001 -1.04761 D36 -3.14154 0.00001 -0.00004 0.00014 0.00010 -3.14144 Item Value Threshold Converged? Maximum Force 0.004425 0.000450 NO RMS Force 0.002911 0.000300 NO Maximum Displacement 0.058972 0.001800 NO RMS Displacement 0.022904 0.001200 NO Predicted change in Energy=-1.518393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.484340 -2.925172 -0.000012 2 1 0 -5.867891 -1.899566 0.000027 3 1 0 -5.867283 -3.438140 -0.888412 4 1 0 -5.867292 -3.438214 0.888341 5 6 0 -3.069891 -2.071736 -1.478124 6 1 0 -3.426841 -1.036696 -1.496424 7 1 0 -1.975022 -2.060536 -1.493451 8 1 0 -3.423851 -2.576237 -2.383239 9 6 0 -3.069907 -2.071723 1.478122 10 1 0 -3.425545 -2.575036 2.383241 11 1 0 -1.975037 -2.062292 1.494476 12 1 0 -3.425188 -1.036090 1.495390 13 6 0 -3.070188 -4.631819 0.000013 14 1 0 -1.975350 -4.650889 -0.000181 15 1 0 -3.425546 -5.164373 0.888415 16 1 0 -3.425869 -5.164501 -0.888181 17 15 0 -3.673935 -2.924874 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094980 0.000000 3 H 1.095005 1.776663 0.000000 4 H 1.095004 1.776665 1.776753 0.000000 5 C 2.956811 3.169129 3.168631 3.910610 0.000000 6 H 3.168421 2.990424 3.477408 4.172552 1.095014 7 H 3.910661 4.172628 4.172956 4.766624 1.095034 8 H 3.169723 3.480111 2.991278 4.173326 1.095008 9 C 2.956813 3.169088 3.910613 3.168675 2.956247 10 H 3.168773 3.478653 4.172619 2.990306 3.910235 11 H 3.910660 4.173030 4.766623 4.172555 3.167830 12 H 3.169379 2.991405 4.173270 3.478876 3.168688 13 C 2.956479 3.910543 3.168266 3.168219 2.956166 14 H 3.910384 4.766724 4.172153 4.172202 3.167707 15 H 3.168904 4.172918 3.478372 2.990275 3.910422 16 H 3.168712 4.172791 2.990121 3.478023 3.168588 17 P 1.810404 2.421714 2.421464 2.421463 1.810405 6 7 8 9 10 6 H 0.000000 7 H 1.776524 0.000000 8 H 1.776693 1.776732 0.000000 9 C 3.169638 3.166883 3.910233 0.000000 10 H 4.173522 4.171028 4.766481 1.095008 0.000000 11 H 3.479233 2.987928 4.171316 1.095033 1.776734 12 H 2.991814 3.476442 4.173226 1.095015 1.776691 13 C 3.910426 3.168805 3.167079 2.956163 3.168029 14 H 4.172285 2.989947 3.475817 3.167891 3.477489 15 H 4.767093 4.172662 4.171591 3.168394 2.989845 16 H 4.172377 3.479354 2.989032 3.910419 4.172234 17 P 2.421891 2.421525 2.421553 1.810405 2.421554 11 12 13 14 15 11 H 0.000000 12 H 1.776522 0.000000 13 C 3.167845 3.910427 0.000000 14 H 2.989119 4.171994 1.095004 0.000000 15 H 3.477671 4.172666 1.095057 1.776609 0.000000 16 H 4.172011 4.767094 1.095057 1.776611 1.776596 17 P 2.421521 2.421895 1.810572 2.421636 2.422051 16 17 16 H 0.000000 17 P 2.422051 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3216932 3.3209129 3.3207830 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.0409589806 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.32D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000052 0.000020 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826821985 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005467173 -0.000027833 -0.000001711 2 1 0.001309100 -0.000506663 0.000000428 3 1 0.001339978 0.000245211 0.000428073 4 1 0.001340033 0.000244626 -0.000428204 5 6 0.001844838 0.002591319 -0.004498125 6 1 -0.000214284 -0.001048286 0.000941962 7 1 -0.000922364 -0.000543135 0.000958129 8 1 -0.000202605 -0.000302916 0.001386618 9 6 0.001841804 0.002593615 0.004497856 10 1 -0.000197861 -0.000306290 -0.001386516 11 1 -0.000922074 -0.000538443 -0.000960892 12 1 -0.000218399 -0.001049940 -0.000939297 13 6 0.001855011 -0.005246951 0.000001930 14 1 -0.000918490 0.001119049 -0.000000048 15 1 -0.000195997 0.001349795 -0.000428043 16 1 -0.000195873 0.001349865 0.000427748 17 15 -0.000075644 0.000076976 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.005467173 RMS 0.001692597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001528109 RMS 0.000767865 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= -1.92D-03 DEPred=-1.52D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.4270D+00 3.7436D-01 Trust test= 1.26D+00 RLast= 1.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05529 0.05530 0.05530 0.05530 0.09044 Eigenvalues --- 0.09045 0.09045 0.09046 0.09046 0.09047 Eigenvalues --- 0.09047 0.09048 0.09065 0.09069 0.09074 Eigenvalues --- 0.12571 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16655 0.16656 0.29494 Eigenvalues --- 0.36485 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 RFO step: Lambda=-1.23059653D-04 EMin= 5.52949819D-02 Quartic linear search produced a step of 0.27482. Iteration 1 RMS(Cart)= 0.00470360 RMS(Int)= 0.00006911 Iteration 2 RMS(Cart)= 0.00003722 RMS(Int)= 0.00006010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06921 -0.00093 -0.00310 0.00004 -0.00306 2.06615 R2 2.06926 -0.00093 -0.00311 0.00002 -0.00309 2.06617 R3 2.06926 -0.00093 -0.00311 0.00002 -0.00309 2.06616 R4 3.42117 0.00148 -0.00286 0.01001 0.00716 3.42832 R5 2.06928 -0.00094 -0.00311 -0.00001 -0.00312 2.06616 R6 2.06931 -0.00094 -0.00311 0.00001 -0.00310 2.06621 R7 2.06926 -0.00094 -0.00311 0.00000 -0.00312 2.06615 R8 3.42117 0.00149 -0.00286 0.01002 0.00717 3.42834 R9 2.06926 -0.00094 -0.00311 0.00000 -0.00312 2.06615 R10 2.06931 -0.00094 -0.00311 0.00001 -0.00310 2.06621 R11 2.06928 -0.00094 -0.00311 -0.00001 -0.00312 2.06616 R12 3.42117 0.00149 -0.00286 0.01002 0.00717 3.42834 R13 2.06926 -0.00095 -0.00312 -0.00001 -0.00313 2.06612 R14 2.06936 -0.00094 -0.00312 0.00002 -0.00310 2.06626 R15 2.06936 -0.00094 -0.00312 0.00002 -0.00310 2.06626 R16 3.42149 0.00153 -0.00285 0.01009 0.00723 3.42872 A1 1.89263 0.00110 0.00671 0.00240 0.00900 1.90163 A2 1.89264 0.00110 0.00671 0.00240 0.00900 1.90164 A3 1.92850 -0.00104 -0.00633 -0.00216 -0.00860 1.91991 A4 1.89274 0.00112 0.00671 0.00253 0.00914 1.90188 A5 1.92815 -0.00108 -0.00634 -0.00246 -0.00891 1.91925 A6 1.92815 -0.00108 -0.00634 -0.00246 -0.00891 1.91925 A7 1.89234 0.00112 0.00675 0.00247 0.00911 1.90145 A8 1.89263 0.00112 0.00673 0.00253 0.00915 1.90178 A9 1.92870 -0.00106 -0.00636 -0.00223 -0.00870 1.92000 A10 1.89267 0.00112 0.00671 0.00251 0.00910 1.90177 A11 1.92821 -0.00109 -0.00638 -0.00254 -0.00904 1.91917 A12 1.92827 -0.00108 -0.00631 -0.00247 -0.00888 1.91938 A13 1.89267 0.00112 0.00671 0.00251 0.00910 1.90178 A14 1.89263 0.00112 0.00673 0.00253 0.00915 1.90178 A15 1.92827 -0.00108 -0.00631 -0.00246 -0.00888 1.91938 A16 1.89233 0.00112 0.00675 0.00247 0.00911 1.90144 A17 1.92820 -0.00110 -0.00638 -0.00254 -0.00904 1.91916 A18 1.92871 -0.00106 -0.00636 -0.00223 -0.00870 1.92001 A19 1.89245 0.00112 0.00674 0.00252 0.00915 1.90160 A20 1.89246 0.00112 0.00674 0.00252 0.00915 1.90160 A21 1.92818 -0.00110 -0.00639 -0.00259 -0.00910 1.91908 A22 1.89237 0.00112 0.00676 0.00255 0.00920 1.90156 A23 1.92867 -0.00107 -0.00635 -0.00236 -0.00882 1.91985 A24 1.92867 -0.00107 -0.00635 -0.00236 -0.00882 1.91985 A25 1.91105 0.00002 0.00003 0.00018 0.00021 1.91126 A26 1.91105 0.00002 0.00003 0.00018 0.00021 1.91126 A27 1.91060 0.00000 0.00000 -0.00003 -0.00004 1.91056 A28 1.91051 0.00000 0.00001 -0.00004 -0.00003 1.91047 A29 1.91030 -0.00001 -0.00003 -0.00015 -0.00018 1.91012 A30 1.91030 -0.00001 -0.00003 -0.00015 -0.00018 1.91012 D1 -1.04742 -0.00001 -0.00002 -0.00009 -0.00011 -1.04753 D2 1.04733 0.00001 0.00002 0.00008 0.00010 1.04743 D3 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D4 1.04700 -0.00001 -0.00002 -0.00008 -0.00011 1.04690 D5 -3.14143 0.00001 0.00002 0.00009 0.00011 -3.14132 D6 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D7 3.14134 -0.00001 -0.00002 -0.00010 -0.00012 3.14122 D8 -1.04710 0.00001 0.00002 0.00007 0.00010 -1.04700 D9 1.04712 0.00000 0.00000 -0.00001 -0.00001 1.04711 D10 1.04555 0.00001 0.00002 0.00007 0.00010 1.04564 D11 -1.04953 -0.00002 -0.00004 -0.00024 -0.00027 -1.04981 D12 3.13995 0.00001 0.00002 0.00006 0.00007 3.14002 D13 3.13976 0.00001 0.00002 0.00007 0.00009 3.13985 D14 1.04468 -0.00002 -0.00004 -0.00024 -0.00028 1.04440 D15 -1.04902 0.00001 0.00002 0.00005 0.00007 -1.04895 D16 -1.04908 0.00000 0.00000 -0.00004 -0.00003 -1.04911 D17 3.13903 -0.00003 -0.00006 -0.00035 -0.00040 3.13862 D18 1.04533 0.00000 -0.00001 -0.00005 -0.00006 1.04527 D19 1.04709 0.00000 0.00001 0.00010 0.00010 1.04719 D20 -3.14102 0.00003 0.00007 0.00041 0.00047 -3.14055 D21 -1.04732 0.00001 0.00001 0.00011 0.00012 -1.04719 D22 3.14144 -0.00001 -0.00002 -0.00001 -0.00003 3.14141 D23 -1.04667 0.00002 0.00004 0.00030 0.00034 -1.04632 D24 1.04704 0.00000 -0.00001 0.00001 0.00000 1.04703 D25 -1.04754 -0.00001 -0.00002 -0.00002 -0.00003 -1.04757 D26 1.04754 0.00002 0.00004 0.00029 0.00033 1.04788 D27 3.14125 0.00000 -0.00001 0.00000 -0.00001 3.14123 D28 3.14140 0.00000 0.00000 0.00000 0.00000 3.14139 D29 1.04672 -0.00001 -0.00001 -0.00012 -0.00013 1.04659 D30 -1.04711 0.00001 0.00001 0.00011 0.00013 -1.04698 D31 -1.04747 -0.00001 -0.00001 -0.00006 -0.00008 -1.04754 D32 3.14104 -0.00001 -0.00003 -0.00018 -0.00020 3.14084 D33 1.04721 0.00000 0.00000 0.00005 0.00005 1.04726 D34 1.04707 0.00001 0.00001 0.00006 0.00008 1.04714 D35 -1.04761 0.00000 0.00000 -0.00005 -0.00005 -1.04766 D36 -3.14144 0.00001 0.00003 0.00018 0.00020 -3.14123 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.012507 0.001800 NO RMS Displacement 0.004724 0.001200 NO Predicted change in Energy=-1.611056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.488329 -2.925203 -0.000016 2 1 0 -5.862597 -1.897897 0.000026 3 1 0 -5.861510 -3.439125 -0.890001 4 1 0 -5.861522 -3.439206 0.889917 5 6 0 -3.068548 -2.069970 -1.481203 6 1 0 -3.429405 -1.037921 -1.491373 7 1 0 -1.975194 -2.063810 -1.487792 8 1 0 -3.426402 -2.580367 -2.379461 9 6 0 -3.068570 -2.069952 1.481201 10 1 0 -3.428051 -2.579195 2.379465 11 1 0 -1.975214 -2.065508 1.488787 12 1 0 -3.427807 -1.037328 1.490367 13 6 0 -3.069009 -4.635242 0.000018 14 1 0 -1.975700 -4.644271 -0.000176 15 1 0 -3.428332 -5.159021 0.890019 16 1 0 -3.428652 -5.159151 -0.889778 17 15 0 -3.674139 -2.924727 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093359 0.000000 3 H 1.093368 1.779756 0.000000 4 H 1.093367 1.779758 1.779918 0.000000 5 C 2.963221 3.167074 3.166187 3.911230 0.000000 6 H 3.166252 2.980646 3.470240 4.165561 1.093365 7 H 3.911214 4.165697 4.165609 4.759071 1.093392 8 H 3.167367 3.473150 2.980891 4.166083 1.093358 9 C 2.963224 3.167029 3.911233 3.166237 2.962404 10 H 3.166448 3.471730 4.165406 2.979958 3.910666 11 H 3.911213 4.166083 4.759070 4.165223 3.164845 12 H 3.167186 2.981593 4.166256 3.471675 3.166330 13 C 2.962658 3.911163 3.165579 3.165526 2.962201 14 H 3.910723 4.759258 4.164575 4.164620 3.164614 15 H 3.166337 4.165653 3.470860 2.979627 3.910803 16 H 3.166144 4.165527 2.979477 3.470502 3.165833 17 P 1.814190 2.417381 2.416878 2.416875 1.814197 6 7 8 9 10 6 H 0.000000 7 H 1.779661 0.000000 8 H 1.779845 1.779863 0.000000 9 C 3.167253 3.163926 3.910663 0.000000 10 H 4.166403 4.163182 4.758926 1.093358 0.000000 11 H 3.471594 2.976579 4.163457 1.093391 1.779864 12 H 2.981740 3.468887 4.166118 1.093366 1.779845 13 C 3.910864 3.165797 3.164200 2.962198 3.165124 14 H 4.164455 2.978553 3.467742 3.164800 3.469373 15 H 4.759674 4.164844 4.164008 3.165639 2.978918 16 H 4.164908 3.471498 2.978135 3.910799 4.164627 17 P 2.417463 2.416840 2.416980 1.814197 2.416982 11 12 13 14 15 11 H 0.000000 12 H 1.779658 0.000000 13 C 3.164863 3.910865 0.000000 14 H 2.977756 4.164177 1.093346 0.000000 15 H 3.469856 4.165186 1.093417 1.779763 0.000000 16 H 4.164214 4.759676 1.093416 1.779765 1.779797 17 P 2.416835 2.417467 1.814399 2.416925 2.417566 16 17 16 H 0.000000 17 P 2.417565 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3162769 3.3151271 3.3147739 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.8962387076 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.37D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000088 0.000040 0.000002 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.826996331 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000920132 -0.000012411 -0.000001404 2 1 0.000036612 -0.000026532 0.000000382 3 1 0.000055271 -0.000004988 0.000010372 4 1 0.000055277 -0.000005520 -0.000010615 5 6 0.000322138 0.000442592 -0.000773216 6 1 -0.000020018 -0.000036760 0.000032558 7 1 -0.000034726 -0.000012146 0.000042298 8 1 -0.000002481 -0.000019329 0.000050419 9 6 0.000319687 0.000444543 0.000773045 10 1 0.000001181 -0.000021917 -0.000050404 11 1 -0.000034595 -0.000008473 -0.000044468 12 1 -0.000023344 -0.000037964 -0.000030500 13 6 0.000325314 -0.000933317 0.000001609 14 1 -0.000020111 0.000056371 -0.000000086 15 1 0.000006674 0.000052285 -0.000011468 16 1 0.000006688 0.000052289 0.000011420 17 15 -0.000073434 0.000071276 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933317 RMS 0.000268073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834388 RMS 0.000178564 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.74D-04 DEPred=-1.61D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 1.4270D+00 1.4272D-01 Trust test= 1.08D+00 RLast= 4.76D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05529 0.05530 0.05530 0.05530 0.09059 Eigenvalues --- 0.09069 0.09074 0.09106 0.09107 0.09107 Eigenvalues --- 0.09108 0.09110 0.09110 0.09110 0.09110 Eigenvalues --- 0.11789 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16655 0.16657 0.29387 Eigenvalues --- 0.36656 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87536 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.41958474D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11955 -0.11955 Iteration 1 RMS(Cart)= 0.00098634 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06615 -0.00003 -0.00037 0.00018 -0.00018 2.06597 R2 2.06617 -0.00003 -0.00037 0.00018 -0.00019 2.06598 R3 2.06616 -0.00003 -0.00037 0.00018 -0.00019 2.06597 R4 3.42832 0.00077 0.00086 0.00246 0.00332 3.43164 R5 2.06616 -0.00003 -0.00037 0.00017 -0.00020 2.06596 R6 2.06621 -0.00003 -0.00037 0.00018 -0.00019 2.06602 R7 2.06615 -0.00003 -0.00037 0.00018 -0.00020 2.06595 R8 3.42834 0.00079 0.00086 0.00249 0.00334 3.43168 R9 2.06615 -0.00003 -0.00037 0.00018 -0.00020 2.06595 R10 2.06621 -0.00003 -0.00037 0.00018 -0.00019 2.06602 R11 2.06616 -0.00003 -0.00037 0.00017 -0.00020 2.06596 R12 3.42834 0.00079 0.00086 0.00249 0.00334 3.43168 R13 2.06612 -0.00003 -0.00037 0.00018 -0.00019 2.06593 R14 2.06626 -0.00003 -0.00037 0.00017 -0.00020 2.06606 R15 2.06626 -0.00003 -0.00037 0.00017 -0.00020 2.06606 R16 3.42872 0.00083 0.00086 0.00253 0.00340 3.43212 A1 1.90163 0.00004 0.00108 -0.00021 0.00086 1.90249 A2 1.90164 0.00004 0.00108 -0.00021 0.00086 1.90250 A3 1.91991 -0.00003 -0.00103 0.00028 -0.00075 1.91915 A4 1.90188 0.00005 0.00109 -0.00019 0.00089 1.90277 A5 1.91925 -0.00005 -0.00106 0.00016 -0.00091 1.91834 A6 1.91925 -0.00005 -0.00106 0.00016 -0.00091 1.91834 A7 1.90145 0.00004 0.00109 -0.00020 0.00089 1.90233 A8 1.90178 0.00004 0.00109 -0.00018 0.00091 1.90269 A9 1.92000 -0.00004 -0.00104 0.00025 -0.00079 1.91921 A10 1.90177 0.00004 0.00109 -0.00022 0.00086 1.90264 A11 1.91917 -0.00005 -0.00108 0.00014 -0.00095 1.91822 A12 1.91938 -0.00004 -0.00106 0.00020 -0.00087 1.91851 A13 1.90178 0.00004 0.00109 -0.00022 0.00086 1.90264 A14 1.90178 0.00004 0.00109 -0.00018 0.00091 1.90269 A15 1.91938 -0.00004 -0.00106 0.00020 -0.00087 1.91852 A16 1.90144 0.00004 0.00109 -0.00020 0.00088 1.90233 A17 1.91916 -0.00005 -0.00108 0.00014 -0.00095 1.91821 A18 1.92001 -0.00004 -0.00104 0.00025 -0.00079 1.91921 A19 1.90160 0.00004 0.00109 -0.00021 0.00088 1.90248 A20 1.90160 0.00004 0.00109 -0.00021 0.00088 1.90248 A21 1.91908 -0.00005 -0.00109 0.00014 -0.00095 1.91813 A22 1.90156 0.00005 0.00110 -0.00018 0.00091 1.90248 A23 1.91985 -0.00004 -0.00105 0.00022 -0.00084 1.91901 A24 1.91985 -0.00004 -0.00105 0.00022 -0.00084 1.91901 A25 1.91126 0.00001 0.00003 0.00011 0.00013 1.91139 A26 1.91126 0.00001 0.00003 0.00011 0.00014 1.91140 A27 1.91056 0.00000 0.00000 -0.00003 -0.00003 1.91053 A28 1.91047 0.00000 0.00000 0.00000 -0.00001 1.91046 A29 1.91012 -0.00001 -0.00002 -0.00009 -0.00011 1.91001 A30 1.91012 -0.00001 -0.00002 -0.00009 -0.00011 1.91000 D1 -1.04753 -0.00001 -0.00001 -0.00007 -0.00008 -1.04762 D2 1.04743 0.00001 0.00001 0.00006 0.00007 1.04751 D3 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D4 1.04690 0.00000 -0.00001 -0.00005 -0.00006 1.04683 D5 -3.14132 0.00001 0.00001 0.00008 0.00009 -3.14123 D6 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D7 3.14122 -0.00001 -0.00001 -0.00009 -0.00010 3.14112 D8 -1.04700 0.00000 0.00001 0.00004 0.00006 -1.04695 D9 1.04711 0.00000 0.00000 -0.00002 -0.00002 1.04708 D10 1.04564 0.00001 0.00001 0.00003 0.00004 1.04568 D11 -1.04981 -0.00001 -0.00003 -0.00017 -0.00020 -1.05001 D12 3.14002 0.00000 0.00001 0.00000 0.00001 3.14003 D13 3.13985 0.00001 0.00001 0.00003 0.00004 3.13989 D14 1.04440 -0.00001 -0.00003 -0.00017 -0.00021 1.04420 D15 -1.04895 0.00000 0.00001 0.00000 0.00001 -1.04894 D16 -1.04911 0.00000 0.00000 -0.00003 -0.00004 -1.04915 D17 3.13862 -0.00002 -0.00005 -0.00023 -0.00028 3.13834 D18 1.04527 0.00000 -0.00001 -0.00006 -0.00006 1.04520 D19 1.04719 0.00000 0.00001 0.00008 0.00010 1.04728 D20 -3.14055 0.00002 0.00006 0.00028 0.00034 -3.14021 D21 -1.04719 0.00001 0.00001 0.00011 0.00012 -1.04707 D22 3.14141 0.00000 0.00000 0.00002 0.00002 3.14143 D23 -1.04632 0.00002 0.00004 0.00022 0.00026 -1.04606 D24 1.04703 0.00000 0.00000 0.00005 0.00005 1.04708 D25 -1.04757 0.00000 0.00000 0.00002 0.00002 -1.04755 D26 1.04788 0.00002 0.00004 0.00022 0.00026 1.04814 D27 3.14123 0.00000 0.00000 0.00005 0.00005 3.14128 D28 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D29 1.04659 -0.00001 -0.00002 -0.00006 -0.00008 1.04651 D30 -1.04698 0.00001 0.00002 0.00006 0.00007 -1.04691 D31 -1.04754 0.00000 -0.00001 -0.00003 -0.00004 -1.04758 D32 3.14084 -0.00001 -0.00002 -0.00009 -0.00011 3.14072 D33 1.04726 0.00000 0.00001 0.00003 0.00004 1.04730 D34 1.04714 0.00000 0.00001 0.00003 0.00004 1.04718 D35 -1.04766 0.00000 -0.00001 -0.00003 -0.00004 -1.04770 D36 -3.14123 0.00001 0.00002 0.00009 0.00011 -3.14112 Item Value Threshold Converged? Maximum Force 0.000834 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.003568 0.001800 NO RMS Displacement 0.000986 0.001200 YES Predicted change in Energy=-5.872841D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.490217 -2.925214 -0.000019 2 1 0 -5.863743 -1.897742 0.000025 3 1 0 -5.862395 -3.439295 -0.890209 4 1 0 -5.862411 -3.439381 0.890114 5 6 0 -3.067912 -2.069148 -1.482643 6 1 0 -3.429110 -1.037324 -1.492166 7 1 0 -1.974650 -2.063542 -1.488222 8 1 0 -3.426046 -2.580224 -2.380276 9 6 0 -3.067938 -2.069125 1.482641 10 1 0 -3.427652 -2.579080 2.380280 11 1 0 -1.974675 -2.065185 1.489191 12 1 0 -3.427563 -1.036744 1.491185 13 6 0 -3.068486 -4.636811 0.000022 14 1 0 -1.975271 -4.644765 -0.000171 15 1 0 -3.428160 -5.159781 0.890228 16 1 0 -3.428478 -5.159913 -0.889979 17 15 0 -3.674271 -2.924620 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093262 0.000000 3 H 1.093267 1.780141 0.000000 4 H 1.093267 1.780143 1.780322 0.000000 5 C 2.966241 3.169284 3.168189 3.913661 0.000000 6 H 3.168406 2.982347 3.471699 4.167264 1.093259 7 H 3.913622 4.167423 4.167118 4.760682 1.093290 8 H 3.169455 3.474764 2.982298 4.167670 1.093254 9 C 2.966245 3.169235 3.913665 3.168244 2.965285 10 H 3.168565 3.473381 4.167018 2.981403 3.913007 11 H 3.913621 4.167794 4.760681 4.166749 3.166541 12 H 3.169314 2.983261 4.167936 3.473101 3.168416 13 C 2.965526 3.913562 3.167410 3.167352 2.964995 14 H 3.913017 4.760919 4.165940 4.165983 3.166290 15 H 3.168266 4.167184 3.472107 2.980831 3.913095 16 H 3.168071 4.167060 2.980685 3.471742 3.167663 17 P 1.815946 2.418319 2.417695 2.417692 1.815967 6 7 8 9 10 6 H 0.000000 7 H 1.780054 0.000000 8 H 1.780250 1.780244 0.000000 9 C 3.169312 3.165650 3.913004 0.000000 10 H 4.168076 4.164410 4.760557 1.093254 0.000000 11 H 3.472804 2.977414 4.164675 1.093289 1.780245 12 H 2.983351 3.470179 4.167799 1.093259 1.780251 13 C 3.913181 3.167501 3.165947 2.964991 3.166842 14 H 4.165732 2.979431 3.468714 3.166476 3.470304 15 H 4.761350 4.166103 4.165372 3.167470 2.979978 16 H 4.166338 3.472610 2.979226 3.913092 4.165969 17 P 2.418377 2.417637 2.417838 1.815967 2.417840 11 12 13 14 15 11 H 0.000000 12 H 1.780050 0.000000 13 C 3.166593 3.913182 0.000000 14 H 2.978663 4.165466 1.093244 0.000000 15 H 3.471009 4.166604 1.093312 1.780152 0.000000 16 H 4.165493 4.761352 1.093312 1.780154 1.780208 17 P 2.417632 2.418382 1.816198 2.417747 2.418475 16 17 16 H 0.000000 17 P 2.418474 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3112533 3.3099073 3.3094045 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7211727863 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000052 0.000026 0.000002 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827003077 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073532 -0.000006166 -0.000001274 2 1 -0.000029353 -0.000007672 0.000000343 3 1 -0.000017100 -0.000016068 -0.000005035 4 1 -0.000017113 -0.000016563 0.000004793 5 6 0.000034896 0.000040794 -0.000075983 6 1 -0.000007482 0.000014703 -0.000019691 7 1 0.000008121 0.000019936 -0.000011591 8 1 0.000010153 0.000002516 -0.000020658 9 6 0.000032754 0.000042605 0.000075803 10 1 0.000013594 0.000000104 0.000020652 11 1 0.000008201 0.000023437 0.000009533 12 1 -0.000010738 0.000013542 0.000021674 13 6 0.000041257 -0.000119084 0.000001466 14 1 0.000022722 -0.000007462 -0.000000049 15 1 0.000019638 -0.000019057 0.000005334 16 1 0.000019658 -0.000019068 -0.000005365 17 15 -0.000055675 0.000053503 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119084 RMS 0.000032139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189679 RMS 0.000037493 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -6.75D-06 DEPred=-5.87D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.03D-03 DXNew= 1.4270D+00 2.4083D-02 Trust test= 1.15D+00 RLast= 8.03D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.05515 0.05530 0.05530 0.05530 0.09007 Eigenvalues --- 0.09069 0.09071 0.09110 0.09113 0.09113 Eigenvalues --- 0.09114 0.09116 0.09116 0.09117 0.09117 Eigenvalues --- 0.12353 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16654 0.16657 0.24433 Eigenvalues --- 0.36791 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.87527 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.37085865D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28863 -0.32204 0.03341 Iteration 1 RMS(Cart)= 0.00037569 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06597 0.00001 0.00005 -0.00002 0.00003 2.06600 R2 2.06598 0.00001 0.00005 -0.00001 0.00003 2.06601 R3 2.06597 0.00001 0.00005 -0.00001 0.00003 2.06601 R4 3.43164 0.00014 0.00072 -0.00003 0.00069 3.43233 R5 2.06596 0.00001 0.00005 -0.00002 0.00003 2.06599 R6 2.06602 0.00001 0.00005 -0.00001 0.00003 2.06605 R7 2.06595 0.00001 0.00005 -0.00001 0.00003 2.06598 R8 3.43168 0.00016 0.00073 -0.00001 0.00072 3.43240 R9 2.06595 0.00001 0.00005 -0.00001 0.00003 2.06598 R10 2.06602 0.00001 0.00005 -0.00001 0.00003 2.06605 R11 2.06596 0.00001 0.00005 -0.00002 0.00003 2.06599 R12 3.43168 0.00016 0.00073 -0.00001 0.00072 3.43240 R13 2.06593 0.00001 0.00005 -0.00001 0.00004 2.06597 R14 2.06606 0.00001 0.00005 -0.00002 0.00003 2.06609 R15 2.06606 0.00001 0.00005 -0.00002 0.00003 2.06609 R16 3.43212 0.00019 0.00074 0.00003 0.00077 3.43289 A1 1.90249 -0.00002 -0.00005 0.00000 -0.00005 1.90244 A2 1.90250 -0.00002 -0.00005 0.00000 -0.00005 1.90244 A3 1.91915 0.00002 0.00007 0.00003 0.00011 1.91926 A4 1.90277 -0.00002 -0.00005 -0.00001 -0.00006 1.90272 A5 1.91834 0.00002 0.00004 -0.00001 0.00003 1.91837 A6 1.91834 0.00002 0.00004 -0.00001 0.00003 1.91837 A7 1.90233 -0.00002 -0.00005 -0.00001 -0.00005 1.90228 A8 1.90269 -0.00002 -0.00004 0.00000 -0.00004 1.90265 A9 1.91921 0.00002 0.00006 0.00004 0.00010 1.91931 A10 1.90264 -0.00002 -0.00005 -0.00002 -0.00007 1.90257 A11 1.91822 0.00001 0.00003 -0.00003 0.00000 1.91822 A12 1.91851 0.00002 0.00005 0.00001 0.00006 1.91857 A13 1.90264 -0.00002 -0.00005 -0.00002 -0.00007 1.90257 A14 1.90269 -0.00002 -0.00004 0.00000 -0.00004 1.90265 A15 1.91852 0.00002 0.00005 0.00001 0.00006 1.91857 A16 1.90233 -0.00002 -0.00005 -0.00001 -0.00005 1.90227 A17 1.91821 0.00001 0.00003 -0.00003 0.00000 1.91821 A18 1.91921 0.00002 0.00006 0.00004 0.00010 1.91932 A19 1.90248 -0.00002 -0.00005 -0.00001 -0.00006 1.90241 A20 1.90248 -0.00002 -0.00005 -0.00001 -0.00006 1.90241 A21 1.91813 0.00001 0.00003 -0.00001 0.00002 1.91815 A22 1.90248 -0.00002 -0.00004 0.00001 -0.00004 1.90244 A23 1.91901 0.00002 0.00005 0.00002 0.00007 1.91909 A24 1.91901 0.00002 0.00005 0.00002 0.00007 1.91908 A25 1.91139 0.00001 0.00003 0.00006 0.00009 1.91149 A26 1.91140 0.00001 0.00003 0.00006 0.00009 1.91149 A27 1.91053 0.00000 -0.00001 -0.00001 -0.00002 1.91051 A28 1.91046 0.00000 0.00000 0.00000 0.00000 1.91046 A29 1.91001 -0.00001 -0.00003 -0.00005 -0.00008 1.90993 A30 1.91000 -0.00001 -0.00003 -0.00005 -0.00008 1.90992 D1 -1.04762 0.00000 -0.00002 -0.00004 -0.00006 -1.04768 D2 1.04751 0.00000 0.00002 0.00003 0.00005 1.04756 D3 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D4 1.04683 0.00000 -0.00002 -0.00003 -0.00004 1.04679 D5 -3.14123 0.00000 0.00002 0.00005 0.00007 -3.14116 D6 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04718 D7 3.14112 -0.00001 -0.00002 -0.00005 -0.00008 3.14104 D8 -1.04695 0.00000 0.00001 0.00002 0.00003 -1.04691 D9 1.04708 0.00000 -0.00001 -0.00002 -0.00002 1.04706 D10 1.04568 0.00000 0.00001 -0.00001 0.00000 1.04568 D11 -1.05001 -0.00001 -0.00005 -0.00012 -0.00017 -1.05018 D12 3.14003 0.00000 0.00000 -0.00002 -0.00002 3.14001 D13 3.13989 0.00000 0.00001 -0.00001 0.00000 3.13989 D14 1.04420 -0.00001 -0.00005 -0.00012 -0.00017 1.04402 D15 -1.04894 0.00000 0.00000 -0.00002 -0.00002 -1.04897 D16 -1.04915 0.00000 -0.00001 -0.00004 -0.00005 -1.04920 D17 3.13834 -0.00001 -0.00007 -0.00015 -0.00022 3.13812 D18 1.04520 0.00000 -0.00002 -0.00006 -0.00007 1.04513 D19 1.04728 0.00000 0.00002 0.00009 0.00012 1.04740 D20 -3.14021 0.00002 0.00008 0.00020 0.00028 -3.13992 D21 -1.04707 0.00001 0.00003 0.00010 0.00014 -1.04693 D22 3.14143 0.00000 0.00001 0.00006 0.00007 3.14150 D23 -1.04606 0.00001 0.00006 0.00017 0.00023 -1.04583 D24 1.04708 0.00000 0.00001 0.00007 0.00009 1.04717 D25 -1.04755 0.00000 0.00001 0.00006 0.00006 -1.04749 D26 1.04814 0.00001 0.00006 0.00017 0.00023 1.04837 D27 3.14128 0.00000 0.00001 0.00007 0.00008 3.14137 D28 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D29 1.04651 0.00000 -0.00002 -0.00003 -0.00005 1.04646 D30 -1.04691 0.00000 0.00002 0.00003 0.00005 -1.04686 D31 -1.04758 0.00000 -0.00001 -0.00001 -0.00002 -1.04760 D32 3.14072 -0.00001 -0.00003 -0.00005 -0.00007 3.14065 D33 1.04730 0.00000 0.00001 0.00002 0.00003 1.04733 D34 1.04718 0.00000 0.00001 0.00001 0.00002 1.04721 D35 -1.04770 0.00000 -0.00001 -0.00002 -0.00003 -1.04773 D36 -3.14112 0.00001 0.00003 0.00005 0.00007 -3.14105 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-2.475395D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8159 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.816 -DE/DX = 0.0002 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.816 -DE/DX = 0.0002 ! ! R13 R(13,14) 1.0932 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8162 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 109.0049 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0051 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9594 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0209 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9128 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9127 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.9955 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0159 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9625 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0131 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.906 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9227 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0132 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0159 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9229 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.9952 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9056 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9629 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0039 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.004 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9009 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0039 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9514 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9513 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.5148 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.515 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4654 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4616 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4354 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4352 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.024 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0177 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 179.9968 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9792 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -179.9791 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 179.9727 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -59.9856 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 59.9935 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9132 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.1612 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9107 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9024 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.828 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.1001 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.1118 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.8139 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.8858 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.005 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -179.9208 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9926 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9909 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9349 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9934 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0203 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.054 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9822 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 179.9886 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.9608 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -59.9834 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.022 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.9502 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0059 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 59.9991 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0287 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -179.973 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.490217 -2.925214 -0.000019 2 1 0 -5.863743 -1.897742 0.000025 3 1 0 -5.862395 -3.439295 -0.890209 4 1 0 -5.862411 -3.439381 0.890114 5 6 0 -3.067912 -2.069148 -1.482643 6 1 0 -3.429110 -1.037324 -1.492166 7 1 0 -1.974650 -2.063542 -1.488222 8 1 0 -3.426046 -2.580224 -2.380276 9 6 0 -3.067938 -2.069125 1.482641 10 1 0 -3.427652 -2.579080 2.380280 11 1 0 -1.974675 -2.065185 1.489191 12 1 0 -3.427563 -1.036744 1.491185 13 6 0 -3.068486 -4.636811 0.000022 14 1 0 -1.975271 -4.644765 -0.000171 15 1 0 -3.428160 -5.159781 0.890228 16 1 0 -3.428478 -5.159913 -0.889979 17 15 0 -3.674271 -2.924620 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093262 0.000000 3 H 1.093267 1.780141 0.000000 4 H 1.093267 1.780143 1.780322 0.000000 5 C 2.966241 3.169284 3.168189 3.913661 0.000000 6 H 3.168406 2.982347 3.471699 4.167264 1.093259 7 H 3.913622 4.167423 4.167118 4.760682 1.093290 8 H 3.169455 3.474764 2.982298 4.167670 1.093254 9 C 2.966245 3.169235 3.913665 3.168244 2.965285 10 H 3.168565 3.473381 4.167018 2.981403 3.913007 11 H 3.913621 4.167794 4.760681 4.166749 3.166541 12 H 3.169314 2.983261 4.167936 3.473101 3.168416 13 C 2.965526 3.913562 3.167410 3.167352 2.964995 14 H 3.913017 4.760919 4.165940 4.165983 3.166290 15 H 3.168266 4.167184 3.472107 2.980831 3.913095 16 H 3.168071 4.167060 2.980685 3.471742 3.167663 17 P 1.815946 2.418319 2.417695 2.417692 1.815967 6 7 8 9 10 6 H 0.000000 7 H 1.780054 0.000000 8 H 1.780250 1.780244 0.000000 9 C 3.169312 3.165650 3.913004 0.000000 10 H 4.168076 4.164410 4.760557 1.093254 0.000000 11 H 3.472804 2.977414 4.164675 1.093289 1.780245 12 H 2.983351 3.470179 4.167799 1.093259 1.780251 13 C 3.913181 3.167501 3.165947 2.964991 3.166842 14 H 4.165732 2.979431 3.468714 3.166476 3.470304 15 H 4.761350 4.166103 4.165372 3.167470 2.979978 16 H 4.166338 3.472610 2.979226 3.913092 4.165969 17 P 2.418377 2.417637 2.417838 1.815967 2.417840 11 12 13 14 15 11 H 0.000000 12 H 1.780050 0.000000 13 C 3.166593 3.913182 0.000000 14 H 2.978663 4.165466 1.093244 0.000000 15 H 3.471009 4.166604 1.093312 1.780152 0.000000 16 H 4.165493 4.761352 1.093312 1.780154 1.780208 17 P 2.417632 2.418382 1.816198 2.417747 2.418475 16 17 16 H 0.000000 17 P 2.418474 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3112533 3.3099073 3.3094045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34281 -10.37611 -10.37608 -10.37608 -10.37607 Alpha occ. eigenvalues -- -6.80824 -4.96979 -4.96979 -4.96978 -0.99287 Alpha occ. eigenvalues -- -0.89095 -0.89090 -0.89085 -0.73301 -0.63384 Alpha occ. eigenvalues -- -0.63381 -0.63377 -0.60231 -0.60228 -0.57880 Alpha occ. eigenvalues -- -0.57876 -0.57874 -0.53936 -0.53931 -0.53928 Alpha virt. eigenvalues -- -0.11007 -0.10998 -0.10985 -0.10155 -0.05074 Alpha virt. eigenvalues -- -0.04132 -0.04130 -0.03830 -0.03824 -0.03820 Alpha virt. eigenvalues -- 0.00639 0.00641 0.00644 0.02556 0.02557 Alpha virt. eigenvalues -- 0.02560 0.19717 0.19727 0.19731 0.24763 Alpha virt. eigenvalues -- 0.24765 0.29672 0.43570 0.43581 0.43593 Alpha virt. eigenvalues -- 0.46730 0.46739 0.46741 0.47414 0.56959 Alpha virt. eigenvalues -- 0.56960 0.57679 0.57699 0.57725 0.68538 Alpha virt. eigenvalues -- 0.68549 0.68556 0.69730 0.69732 0.69737 Alpha virt. eigenvalues -- 0.71106 0.71631 0.71645 0.71646 0.74113 Alpha virt. eigenvalues -- 0.74115 0.81623 0.81630 0.81632 1.09550 Alpha virt. eigenvalues -- 1.09581 1.09611 1.22822 1.22827 1.22827 Alpha virt. eigenvalues -- 1.23836 1.30733 1.30733 1.50532 1.50589 Alpha virt. eigenvalues -- 1.50647 1.75135 1.85229 1.85233 1.85233 Alpha virt. eigenvalues -- 1.85330 1.87442 1.87442 1.88007 1.88009 Alpha virt. eigenvalues -- 1.88017 1.93273 1.93277 1.93279 1.96557 Alpha virt. eigenvalues -- 1.96564 1.96567 2.14677 2.14680 2.14691 Alpha virt. eigenvalues -- 2.19112 2.19122 2.19128 2.19416 2.19420 Alpha virt. eigenvalues -- 2.41977 2.47513 2.47518 2.47526 2.61138 Alpha virt. eigenvalues -- 2.61141 2.65366 2.65367 2.65379 2.67384 Alpha virt. eigenvalues -- 2.67401 2.67405 2.95840 3.00660 3.00662 Alpha virt. eigenvalues -- 3.00666 3.22460 3.22464 3.22467 3.24342 Alpha virt. eigenvalues -- 3.24345 3.25158 3.25160 3.25162 3.34979 Alpha virt. eigenvalues -- 4.26252 4.27348 4.27353 4.27357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135717 0.377519 0.377520 0.377519 -0.032263 -0.001797 2 H 0.377519 0.483980 -0.016359 -0.016359 -0.001793 0.000784 3 H 0.377520 -0.016359 0.484026 -0.016345 -0.001797 -0.000138 4 H 0.377519 -0.016359 -0.016345 0.484027 0.001669 0.000006 5 C -0.032263 -0.001793 -0.001797 0.001669 5.135787 0.377539 6 H -0.001797 0.000784 -0.000138 0.000006 0.377539 0.483980 7 H 0.001670 0.000006 0.000006 -0.000029 0.377490 -0.016366 8 H -0.001791 -0.000137 0.000782 0.000005 0.377522 -0.016342 9 C -0.032263 -0.001792 0.001669 -0.001799 -0.032326 -0.001784 10 H -0.001795 -0.000137 0.000006 0.000784 0.001672 0.000005 11 H 0.001670 0.000006 -0.000029 0.000006 -0.001810 -0.000137 12 H -0.001792 0.000782 0.000006 -0.000137 -0.001787 0.000782 13 C -0.032306 0.001670 -0.001802 -0.001801 -0.032322 0.001671 14 H 0.001672 -0.000029 0.000006 0.000006 -0.001804 0.000006 15 H -0.001794 0.000006 -0.000137 0.000785 0.001671 -0.000029 16 H -0.001795 0.000006 0.000785 -0.000138 -0.001798 0.000006 17 P 0.345340 -0.021419 -0.021436 -0.021435 0.345399 -0.021439 7 8 9 10 11 12 1 C 0.001670 -0.001791 -0.032263 -0.001795 0.001670 -0.001792 2 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000782 3 H 0.000006 0.000782 0.001669 0.000006 -0.000029 0.000006 4 H -0.000029 0.000005 -0.001799 0.000784 0.000006 -0.000137 5 C 0.377490 0.377522 -0.032326 0.001672 -0.001810 -0.001787 6 H -0.016366 -0.016342 -0.001784 0.000005 -0.000137 0.000782 7 H 0.484078 -0.016353 -0.001814 0.000006 0.000790 -0.000138 8 H -0.016353 0.484047 0.001672 -0.000029 0.000006 0.000006 9 C -0.001814 0.001672 5.135786 0.377522 0.377489 0.377541 10 H 0.000006 -0.000029 0.377522 0.484046 -0.016354 -0.016342 11 H 0.000790 0.000006 0.377489 -0.016354 0.484079 -0.016367 12 H -0.000138 0.000006 0.377541 -0.016342 -0.016367 0.483980 13 C -0.001802 -0.001805 -0.032323 -0.001801 -0.001807 0.001671 14 H 0.000786 -0.000138 -0.001805 -0.000138 0.000788 0.000006 15 H 0.000006 0.000006 -0.001796 0.000788 -0.000138 0.000006 16 H -0.000137 0.000789 0.001671 0.000006 0.000006 -0.000029 17 P -0.021405 -0.021451 0.345399 -0.021451 -0.021404 -0.021441 13 14 15 16 17 1 C -0.032306 0.001672 -0.001794 -0.001795 0.345340 2 H 0.001670 -0.000029 0.000006 0.000006 -0.021419 3 H -0.001802 0.000006 -0.000137 0.000785 -0.021436 4 H -0.001801 0.000006 0.000785 -0.000138 -0.021435 5 C -0.032322 -0.001804 0.001671 -0.001798 0.345399 6 H 0.001671 0.000006 -0.000029 0.000006 -0.021439 7 H -0.001802 0.000786 0.000006 -0.000137 -0.021405 8 H -0.001805 -0.000138 0.000006 0.000789 -0.021451 9 C -0.032323 -0.001805 -0.001796 0.001671 0.345399 10 H -0.001801 -0.000138 0.000788 0.000006 -0.021451 11 H -0.001807 0.000788 -0.000138 0.000006 -0.021404 12 H 0.001671 0.000006 0.000006 -0.000029 -0.021441 13 C 5.135882 0.377501 0.377513 0.377512 0.345460 14 H 0.377501 0.484116 -0.016361 -0.016361 -0.021427 15 H 0.377513 -0.016361 0.484047 -0.016355 -0.021431 16 H 0.377512 -0.016361 -0.016355 0.484048 -0.021429 17 P 0.345460 -0.021427 -0.021431 -0.021429 13.150029 Mulliken charges: 1 1 C -0.511031 2 H 0.193267 3 H 0.193238 4 H 0.193237 5 C -0.511048 6 H 0.193254 7 H 0.193208 8 H 0.193212 9 C -0.511048 10 H 0.193212 11 H 0.193207 12 H 0.193256 13 C -0.511110 14 H 0.193176 15 H 0.193215 16 H 0.193213 17 P 0.725541 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068711 5 C 0.068627 9 C 0.068627 13 C 0.068494 17 P 0.725541 Electronic spatial extent (au): = 4540.3891 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.6469 Y= -14.0482 Z= 0.0000 Tot= 22.5558 Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.5732 YY= 9.8207 ZZ= -31.2666 XY= 51.6157 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.5308 YY= 5.7783 ZZ= -35.3091 XY= 51.6157 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 104.0350 YYY= 152.5835 ZZZ= 0.0004 XYY= -34.9624 XXY= -98.1960 XXZ= 0.0014 XZZ= 116.0105 YZZ= 93.0688 YYZ= -0.0019 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1853.6340 YYYY= -1469.5843 ZZZZ= -234.9373 XXXY= -304.3898 XXXZ= -0.0125 YYYX= -576.0664 YYYZ= 0.0154 ZZZX= -0.0086 ZZZY= 0.0034 XXYY= -225.4444 XXZZ= -512.6911 YYZZ= -355.2250 XXYZ= -0.0115 YYXZ= 0.0066 ZZXY= -339.7000 N-N= 2.627211727863D+02 E-N=-1.693660651842D+03 KE= 4.978564811128D+02 1\1\GINC-CX1-29-10-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\14 -Oct-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\[P(CH3)4 ]+ Optimisation\\1,1\C,-5.4902168814,-2.9252140888,-0.0000191908\H,-5. 8637432951,-1.8977419672,0.0000250187\H,-5.8623951744,-3.4392947572,-0 .890208598\H,-5.8624106761,-3.4393805114,0.8901136345\C,-3.0679115665, -2.0691475409,-1.482643439\H,-3.4291095616,-1.037323937,-1.4921659293\ H,-1.9746504614,-2.0635422214,-1.4882224914\H,-3.4260455515,-2.5802240 179,-2.3802764889\C,-3.0679376343,-2.0691254255,1.4826413724\H,-3.4276 52247,-2.5790803896,2.3802803453\H,-1.974675089,-2.0651846933,1.489190 6918\H,-3.4275634144,-1.0367438399,1.4911850703\C,-3.0684859805,-4.636 8114665,0.0000215126\H,-1.9752709532,-4.6447645787,-0.0001708966\H,-3. 4281604987,-5.1597811647,0.8902283165\H,-3.4284776574,-5.159913035,-0. 8899792146\P,-3.6742708476,-2.9246195949,0.0000002365\\Version=ES64L-G 09RevD.01\HF=-500.8270031\RMSD=1.607e-09\RMSF=3.214e-05\Dipole=-0.0004 21,0.0004075,-0.0000002\Quadrupole=21.9554139,4.2960107,-26.2514246,38 .3749907,0.0000135,-0.0000065\PG=C01 [X(C4H12P1)]\\@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 5 minutes 44.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 12:53:20 2013.