Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86480/Gau-6992.inp" -scrdir="/home/scan-user-1/run/86480/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6993. 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 26-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6345839.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.1041 1.49575 0. H -4.46076 2.50456 0.00002 H -4.46078 0.99136 -0.87366 H -4.46078 0.99133 0.87364 C -2.05079 0.04379 0. H -2.40746 -0.4606 -0.87365 H -0.98079 0.04378 0. H -2.40746 -0.4606 0.87365 C -2.05076 2.22168 1.2574 H -0.98076 2.2215 1.2575 H -2.40726 3.23055 1.25731 H -2.40759 1.7174 2.13106 C -2.05076 2.22168 -1.2574 H -0.98076 2.22336 -1.25643 H -2.40584 1.71616 -2.13105 H -2.40901 3.22993 -1.25838 P -2.5641 1.49573 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9989 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9989 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0011 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9989 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9989 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0011 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9999 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9998 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0001 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9999 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0001 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9999 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0001 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9999 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9999 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9889 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9889 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0111 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0111 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9889 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9889 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9889 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0111 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9889 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.8889 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.1111 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 59.8889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.1111 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.8889 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 179.8889 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.8889 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.8889 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.1111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.104103 1.495745 0.000000 2 1 0 -4.460756 2.504556 0.000020 3 1 0 -4.460775 0.991364 -0.873661 4 1 0 -4.460776 0.991330 0.873642 5 6 0 -2.050787 0.043794 0.000000 6 1 0 -2.407462 -0.460605 -0.873650 7 1 0 -0.980787 0.043782 -0.000002 8 1 0 -2.407458 -0.460604 0.873653 9 6 0 -2.050760 2.221683 1.257405 10 1 0 -0.980760 2.221500 1.257502 11 1 0 -2.407255 3.230549 1.257307 12 1 0 -2.407593 1.717397 2.131056 13 6 0 -2.050760 2.221683 -1.257405 14 1 0 -0.980762 2.223364 -1.256427 15 1 0 -2.405835 1.716156 -2.131055 16 1 0 -2.409011 3.229927 -1.258384 17 15 0 -2.564103 1.495726 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 3.444314 2.732986 2.732969 0.000000 6 H 2.732976 3.710996 2.514817 3.062228 1.070000 7 H 3.444314 4.262112 3.710998 3.710987 1.070000 8 H 2.732979 3.710989 3.062258 2.514802 1.070000 9 C 2.514809 2.732968 3.444314 2.732987 2.514809 10 H 3.444314 3.711032 4.262112 3.710953 2.732887 11 H 2.733067 2.514897 3.711054 3.062392 3.444314 12 H 2.732888 3.062094 3.710931 2.514722 2.733067 13 C 2.514809 2.732986 2.732968 3.444314 2.514809 14 H 3.444313 3.710537 3.711445 4.262111 2.733877 15 H 2.733878 3.063618 2.515778 3.711651 2.732077 16 H 2.732078 2.513842 3.060868 3.710335 3.444313 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.732978 2.732976 0.000000 10 H 3.710926 2.514712 3.062105 1.070000 0.000000 11 H 4.262112 3.710947 3.711038 1.070000 1.747303 12 H 3.711058 3.062380 2.514906 1.070000 1.747303 13 C 2.732978 2.732976 3.444314 2.514810 2.733068 14 H 3.063605 2.515787 3.711655 2.732078 2.513930 15 H 2.513833 3.060879 3.710330 3.444314 3.710597 16 H 3.710531 3.711451 4.262112 2.733879 3.063741 17 P 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732888 3.444315 0.000000 14 H 3.060746 3.710376 1.070000 0.000000 15 H 3.711386 4.262112 1.070000 1.747303 0.000000 16 H 2.515692 3.711611 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 0.000000 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): 4.4684125 4.4684121 4.4684107 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 300.4471192321 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= 9.51D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.625343171 A.U. after 11 cycles NFock= 11 Conv=0.72D-09 -V/T= 1.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.26879 -10.34924 -10.34924 -10.34924 -10.34923 Alpha occ. eigenvalues -- -6.76735 -4.92661 -4.92661 -4.92661 -1.09643 Alpha occ. eigenvalues -- -0.93469 -0.93469 -0.93469 -0.73055 -0.68489 Alpha occ. eigenvalues -- -0.68489 -0.68489 -0.63861 -0.63861 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55761 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07835 -0.07835 -0.07835 -0.04974 Alpha virt. eigenvalues -- -0.04974 -0.03226 -0.03226 -0.03226 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04890 0.04890 0.04890 Alpha virt. eigenvalues -- 0.14086 0.21231 0.21231 0.21231 0.27822 Alpha virt. eigenvalues -- 0.27822 0.34495 0.42845 0.42846 0.42846 Alpha virt. eigenvalues -- 0.49731 0.49731 0.49732 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63200 0.63200 0.63200 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69104 0.69104 0.69104 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79611 Alpha virt. eigenvalues -- 0.79611 1.08408 1.08408 1.08408 1.15484 Alpha virt. eigenvalues -- 1.23951 1.23952 1.23952 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25955 1.41670 1.41670 1.64622 1.64622 Alpha virt. eigenvalues -- 1.64622 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89005 1.89005 1.89005 1.93953 1.93953 Alpha virt. eigenvalues -- 1.94379 1.94379 1.94379 1.99399 2.16300 Alpha virt. eigenvalues -- 2.16300 2.16300 2.19406 2.19406 2.19406 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35814 2.35814 Alpha virt. eigenvalues -- 2.50145 2.50145 2.50145 2.52014 2.68217 Alpha virt. eigenvalues -- 2.68217 2.69662 2.69662 2.69662 2.77096 Alpha virt. eigenvalues -- 2.77096 2.77096 3.00676 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26425 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36260 3.36260 3.45621 Alpha virt. eigenvalues -- 4.37820 4.37820 4.37820 4.39352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121773 0.380911 0.380890 0.380901 -0.075335 -0.007334 2 H 0.380911 0.474712 -0.010419 -0.010419 0.005104 0.000108 3 H 0.380890 -0.010419 0.474699 -0.010419 -0.007337 0.000901 4 H 0.380901 -0.010419 -0.010419 0.474707 -0.007331 -0.000401 5 C -0.075335 0.005104 -0.007337 -0.007331 5.121752 0.380911 6 H -0.007334 0.000108 0.000901 -0.000401 0.380911 0.474716 7 H 0.005104 -0.000137 0.000108 0.000108 0.380893 -0.010419 8 H -0.007340 0.000108 -0.000401 0.000901 0.380900 -0.010419 9 C -0.075334 -0.007334 0.005104 -0.007341 -0.075336 0.005104 10 H 0.005104 0.000108 -0.000137 0.000108 -0.007335 0.000108 11 H -0.007336 0.000901 0.000108 -0.000401 0.005104 -0.000137 12 H -0.007332 -0.000401 0.000108 0.000901 -0.007339 0.000108 13 C -0.075334 -0.007341 -0.007330 0.005104 -0.075336 -0.007341 14 H 0.005104 0.000108 0.000108 -0.000137 -0.007329 -0.000398 15 H -0.007329 -0.000398 0.000897 0.000107 -0.007342 0.000904 16 H -0.007342 0.000904 -0.000403 0.000109 0.005104 0.000108 17 P 0.422693 -0.024399 -0.024372 -0.024388 0.422693 -0.024400 7 8 9 10 11 12 1 C 0.005104 -0.007340 -0.075334 0.005104 -0.007336 -0.007332 2 H -0.000137 0.000108 -0.007334 0.000108 0.000901 -0.000401 3 H 0.000108 -0.000401 0.005104 -0.000137 0.000108 0.000108 4 H 0.000108 0.000901 -0.007341 0.000108 -0.000401 0.000901 5 C 0.380893 0.380900 -0.075336 -0.007335 0.005104 -0.007339 6 H -0.010419 -0.010419 0.005104 0.000108 -0.000137 0.000108 7 H 0.474704 -0.010419 -0.007337 0.000901 0.000108 -0.000401 8 H -0.010419 0.474708 -0.007331 -0.000401 0.000108 0.000900 9 C -0.007337 -0.007331 5.121768 0.380911 0.380892 0.380901 10 H 0.000901 -0.000401 0.380911 0.474713 -0.010419 -0.010419 11 H 0.000108 0.000108 0.380892 -0.010419 0.474701 -0.010419 12 H -0.000401 0.000900 0.380901 -0.010419 -0.010419 0.474706 13 C -0.007330 0.005104 -0.075334 -0.007340 -0.007331 0.005104 14 H 0.000897 0.000107 -0.007342 0.000904 -0.000404 0.000109 15 H -0.000403 0.000109 0.005104 0.000108 0.000108 -0.000137 16 H 0.000108 -0.000137 -0.007329 -0.000398 0.000898 0.000107 17 P -0.024377 -0.024384 0.422692 -0.024400 -0.024374 -0.024386 13 14 15 16 17 1 C -0.075334 0.005104 -0.007329 -0.007342 0.422693 2 H -0.007341 0.000108 -0.000398 0.000904 -0.024399 3 H -0.007330 0.000108 0.000897 -0.000403 -0.024372 4 H 0.005104 -0.000137 0.000107 0.000109 -0.024388 5 C -0.075336 -0.007329 -0.007342 0.005104 0.422693 6 H -0.007341 -0.000398 0.000904 0.000108 -0.024400 7 H -0.007330 0.000897 -0.000403 0.000108 -0.024377 8 H 0.005104 0.000107 0.000109 -0.000137 -0.024384 9 C -0.075334 -0.007342 0.005104 -0.007329 0.422692 10 H -0.007340 0.000904 0.000108 -0.000398 -0.024400 11 H -0.007331 -0.000404 0.000108 0.000898 -0.024374 12 H 0.005104 0.000109 -0.000137 0.000107 -0.024386 13 C 5.121769 0.380899 0.380901 0.380903 0.422691 14 H 0.380899 0.474706 -0.010419 -0.010419 -0.024384 15 H 0.380901 -0.010419 0.474706 -0.010419 -0.024386 16 H 0.380903 -0.010419 -0.010419 0.474709 -0.024389 17 P 0.422691 -0.024384 -0.024386 -0.024389 13.246709 Mulliken charges: 1 1 C -0.432464 2 H 0.197884 3 H 0.197896 4 H 0.197890 5 C -0.432440 6 H 0.197881 7 H 0.197892 8 H 0.197887 9 C -0.432458 10 H 0.197884 11 H 0.197892 12 H 0.197889 13 C -0.432458 14 H 0.197890 15 H 0.197889 16 H 0.197887 17 P 0.355159 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161205 5 C 0.161221 9 C 0.161208 13 C 0.161207 17 P 0.355159 Electronic spatial extent (au): = 2045.4661 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3159 Y= 7.1843 Z= 0.0000 Tot= 14.2582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2805 YY= -21.1141 ZZ= -31.8598 XY= -18.4213 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4710 YY= -3.3626 ZZ= -14.1083 XY= -18.4213 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.4596 YYY= -125.9311 ZZZ= 0.0000 XYY= 53.4591 XXY= -0.4162 XXZ= 0.0023 XZZ= 81.0146 YZZ= -48.6138 YYZ= -0.0023 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1247.5582 YYYY= -584.5612 ZZZZ= -186.6570 XXXY= 247.4634 XXXZ= -0.0129 YYYX= 316.7499 YYYZ= -0.0119 ZZZX= -0.0071 ZZZY= 0.0051 XXYY= -271.0021 XXZZ= -270.4062 YYZZ= -136.3633 XXYZ= -0.0042 YYXZ= 0.0106 ZZXY= 126.7319 N-N= 3.004471192321D+02 E-N=-1.770961510284D+03 KE= 5.008178126784D+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 -0.194269567 0.000006542 -0.000003100 2 1 -0.014665941 0.012962384 0.000001718 3 1 -0.014673257 -0.006482817 -0.011235312 4 1 -0.014672709 -0.006486663 0.011230970 5 6 0.064750791 -0.183153025 0.000003132 6 1 -0.001223849 -0.015988812 -0.011226400 7 1 0.017117855 -0.009505330 -0.000001672 8 1 -0.001220275 -0.015988157 0.011230618 9 6 0.064753893 0.091579573 0.158615774 10 1 0.017117326 0.004749457 0.008237719 11 1 -0.001222976 0.017723315 0.008231072 12 1 -0.001230478 -0.001725793 0.019466500 13 6 0.064759028 0.091576092 -0.158615811 14 1 0.017119301 0.004761706 -0.008230463 15 1 -0.001217186 -0.001735216 -0.019466633 16 1 -0.001234213 0.017717320 -0.008238318 17 15 0.000012260 -0.000010576 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.194269567 RMS 0.055227959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238281474 RMS 0.053285884 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08568 0.08568 0.08568 Eigenvalues --- 0.08568 0.08568 0.08568 0.08568 0.08568 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.64821 0.64821 0.64821 0.64821 RFO step: Lambda=-2.60685844D-01 EMin= 4.60355374D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.07365072 RMS(Int)= 0.00007496 Iteration 2 RMS(Cart)= 0.00006003 RMS(Int)= 0.00004445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R2 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R3 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R4 2.91018 0.23828 0.00000 0.14451 0.14451 3.05469 R5 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R6 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R7 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R8 2.91018 0.23826 0.00000 0.14450 0.14450 3.05468 R9 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R10 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R11 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R12 2.91018 0.23827 0.00000 0.14451 0.14451 3.05468 R13 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R14 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R15 2.02201 0.01712 0.00000 0.01490 0.01490 2.03691 R16 2.91018 0.23827 0.00000 0.14451 0.14451 3.05468 A1 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A2 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A3 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A4 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89795 A5 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A6 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A7 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A8 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A9 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A10 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A11 1.91063 0.00961 0.00000 0.01259 0.01250 1.92314 A12 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A13 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A14 1.91063 -0.00961 0.00000 -0.01259 -0.01268 1.89796 A15 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A16 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A17 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A18 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A19 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A20 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A21 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A22 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A23 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A24 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 D1 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D2 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D3 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D4 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D5 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D6 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D7 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D8 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D9 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D10 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D15 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04719 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D20 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D21 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D22 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D23 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D24 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D25 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D26 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04740 D27 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D28 3.13965 0.00001 0.00000 0.00001 0.00001 3.13967 D29 -1.04914 0.00001 0.00000 0.00002 0.00002 -1.04912 D30 1.04526 0.00001 0.00000 0.00002 0.00002 1.04528 D31 -1.04914 0.00001 0.00000 0.00002 0.00002 -1.04912 D32 1.04526 0.00001 0.00000 0.00002 0.00002 1.04528 D33 3.13965 0.00001 0.00000 0.00002 0.00002 3.13967 D34 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D35 3.13965 0.00001 0.00000 0.00002 0.00002 3.13967 D36 -1.04914 0.00001 0.00000 0.00002 0.00002 -1.04912 Item Value Threshold Converged? Maximum Force 0.238281 0.000015 NO RMS Force 0.053286 0.000010 NO Maximum Displacement 0.173460 0.000060 NO RMS Displacement 0.073657 0.000040 NO Predicted change in Energy=-1.158214D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.180572 1.495748 -0.000001 2 1 0 -4.552535 2.507419 0.000020 3 1 0 -4.552565 0.989939 -0.876142 4 1 0 -4.552566 0.989902 0.876118 5 6 0 -2.025294 -0.028301 0.000001 6 1 0 -2.378212 -0.547616 -0.876125 7 1 0 -0.947490 -0.041790 -0.000003 8 1 0 -2.378204 -0.547613 0.876133 9 6 0 -2.025271 2.257727 1.319843 10 1 0 -0.947468 2.264289 1.331628 11 1 0 -2.378014 3.276197 1.331418 12 1 0 -2.378354 1.758757 2.207652 13 6 0 -2.025270 2.257726 -1.319843 14 1 0 -0.947467 2.266144 -1.330556 15 1 0 -2.376601 1.757519 -2.207651 16 1 0 -2.379760 3.275576 -1.332491 17 15 0 -2.564100 1.495724 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077884 0.000000 3 H 1.077890 1.752258 0.000000 4 H 1.077889 1.752257 1.752260 0.000000 5 C 2.639687 3.580058 2.862086 2.862066 0.000000 6 H 2.862068 3.850786 2.663060 3.187810 1.077885 7 H 3.580061 4.415293 3.850798 3.850786 1.077889 8 H 2.862073 3.850780 3.187848 2.663044 1.077886 9 C 2.639682 2.862052 3.580063 2.862079 2.639679 10 H 3.580063 3.850818 4.415308 3.850752 2.861976 11 H 2.862148 2.663115 3.850841 3.187966 3.580054 12 H 2.861974 3.187663 3.850722 2.662954 2.862158 13 C 2.639682 2.862072 2.862058 3.580063 2.639679 14 H 3.580063 3.850345 3.851223 4.415307 2.862964 15 H 2.862962 3.189177 2.664003 3.851453 2.861170 16 H 2.861161 2.662067 3.186451 3.850110 3.580053 17 P 1.616472 2.231009 2.231017 2.231017 1.616466 6 7 8 9 10 6 H 0.000000 7 H 1.752260 0.000000 8 H 1.752258 1.752260 0.000000 9 C 3.580055 2.862060 2.862058 0.000000 10 H 3.850716 2.662939 3.187675 1.077888 0.000000 11 H 4.415291 3.850730 3.850820 1.077888 1.752262 12 H 3.850849 3.187959 2.663135 1.077888 1.752260 13 C 2.862062 2.862056 3.580056 2.639686 2.862167 14 H 3.189166 2.664006 3.851455 2.861179 2.662184 15 H 2.662069 3.186468 3.850111 3.580064 3.850420 16 H 3.850334 3.851213 4.415291 2.862963 3.189310 17 P 2.231006 2.231003 2.231006 1.616469 2.231015 11 12 13 14 15 11 H 0.000000 12 H 1.752259 0.000000 13 C 2.861974 3.580064 0.000000 14 H 3.186342 3.850168 1.077889 0.000000 15 H 3.851155 4.415303 1.077888 1.752261 0.000000 16 H 2.663910 3.851410 1.077887 1.752261 1.752259 17 P 2.231006 2.231012 1.616469 2.231015 2.231012 16 17 16 H 0.000000 17 P 2.231006 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): 4.0840111 4.0840106 4.0839929 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 288.4803228184 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= 1.41D-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= 0.000002 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 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=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.737349352 A.U. after 11 cycles NFock= 11 Conv=0.77D-09 -V/T= 2.0021 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 -0.111789798 0.000002118 -0.000002982 2 1 -0.008876408 0.008984232 0.000000975 3 1 -0.008880098 -0.004488138 -0.007777670 4 1 -0.008879545 -0.004490920 0.007775493 5 6 0.037257844 -0.105392327 0.000003028 6 1 -0.001274137 -0.009867144 -0.007776297 7 1 0.011426700 -0.005374915 -0.000000961 8 1 -0.001271533 -0.009866702 0.007778404 9 6 0.037259933 0.052699973 0.091273091 10 1 0.011428881 0.002685490 0.004656416 11 1 -0.001273089 0.011665716 0.004656971 12 1 -0.001279889 -0.001796987 0.012435341 13 6 0.037264919 0.052696545 -0.091273108 14 1 0.011429409 0.002693549 -0.004652163 15 1 -0.001271254 -0.001802939 -0.012435328 16 1 -0.001280529 0.011662348 -0.004661235 17 15 0.000008592 -0.000009897 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.111789798 RMS 0.031900298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138425848 RMS 0.031017586 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= -1.12D-01 DEPred=-1.16D-01 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.67D-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)= 0.10802994 RMS(Int)= 0.01970734 Iteration 2 RMS(Cart)= 0.03938521 RMS(Int)= 0.00024891 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00024891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.01149 0.02980 0.00000 0.02980 2.06670 R2 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R3 2.03691 0.01149 0.02982 0.00000 0.02982 2.06673 R4 3.05469 0.13843 0.28902 0.00000 0.28902 3.34371 R5 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R6 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R7 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R8 3.05468 0.13842 0.28900 0.00000 0.28900 3.34368 R9 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R10 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R11 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R12 3.05468 0.13842 0.28901 0.00000 0.28901 3.34370 R13 2.03691 0.01150 0.02981 0.00000 0.02981 2.06673 R14 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R15 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R16 3.05468 0.13842 0.28901 0.00000 0.28901 3.34370 A1 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A2 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A3 1.92314 0.00519 0.02502 0.00000 0.02454 1.94769 A4 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A5 1.92315 0.00519 0.02503 0.00000 0.02455 1.94770 A6 1.92315 0.00519 0.02503 0.00000 0.02455 1.94770 A7 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A8 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A9 1.92314 0.00519 0.02502 0.00000 0.02455 1.94769 A10 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A11 1.92314 0.00519 0.02501 0.00000 0.02453 1.94767 A12 1.92314 0.00520 0.02502 0.00000 0.02455 1.94769 A13 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A14 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A15 1.92315 0.00519 0.02503 0.00000 0.02456 1.94771 A16 1.89796 -0.00533 -0.02536 0.00000 -0.02580 1.87216 A17 1.92314 0.00519 0.02501 0.00000 0.02453 1.94767 A18 1.92315 0.00519 0.02503 0.00000 0.02455 1.94769 A19 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A20 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A21 1.92315 0.00519 0.02503 0.00000 0.02456 1.94770 A22 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A23 1.92315 0.00519 0.02503 0.00000 0.02455 1.94769 A24 1.92314 0.00519 0.02501 0.00000 0.02453 1.94767 A25 1.91064 0.00001 0.00001 0.00000 0.00001 1.91065 A26 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A27 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91064 0.00000 0.00001 0.00000 0.00001 1.91064 D1 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D2 1.04718 0.00000 0.00000 0.00000 0.00000 1.04717 D3 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D4 -1.04722 0.00000 -0.00001 0.00000 -0.00001 -1.04723 D5 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D6 1.04718 0.00000 -0.00001 0.00000 -0.00001 1.04717 D7 1.04718 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D9 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D10 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D11 3.14159 0.00000 -0.00001 0.00000 0.00000 3.14158 D12 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D14 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04721 D15 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D16 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04721 D17 1.04719 0.00000 -0.00001 0.00000 -0.00001 1.04718 D18 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D19 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D20 1.04700 0.00000 -0.00001 0.00000 -0.00001 1.04700 D21 -1.04739 0.00000 -0.00001 0.00000 -0.00001 -1.04740 D22 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04738 D23 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D24 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D25 1.04700 0.00000 -0.00001 0.00000 -0.00001 1.04699 D26 -1.04740 0.00000 -0.00001 0.00000 -0.00001 -1.04741 D27 3.14139 0.00000 -0.00002 0.00000 -0.00002 3.14138 D28 3.13967 0.00000 0.00003 0.00000 0.00003 3.13970 D29 -1.04912 0.00001 0.00004 0.00000 0.00004 -1.04908 D30 1.04528 0.00001 0.00004 0.00000 0.00004 1.04531 D31 -1.04912 0.00001 0.00003 0.00000 0.00003 -1.04909 D32 1.04528 0.00001 0.00004 0.00000 0.00004 1.04532 D33 3.13967 0.00001 0.00004 0.00000 0.00004 3.13972 D34 1.04527 0.00000 0.00003 0.00000 0.00002 1.04530 D35 3.13967 0.00001 0.00003 0.00000 0.00003 3.13970 D36 -1.04912 0.00001 0.00003 0.00000 0.00003 -1.04909 Item Value Threshold Converged? Maximum Force 0.138426 0.000015 NO RMS Force 0.031018 0.000010 NO Maximum Displacement 0.346717 0.000060 NO RMS Displacement 0.147236 0.000040 NO Predicted change in Energy=-4.724120D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.333510 1.495754 -0.000002 2 1 0 -4.735984 2.512656 0.000022 3 1 0 -4.736037 0.987336 -0.880680 4 1 0 -4.736041 0.987291 0.880645 5 6 0 -1.974308 -0.172490 0.000002 6 1 0 -2.319515 -0.721457 -0.880650 7 1 0 -0.881393 -0.212996 -0.000005 8 1 0 -2.319501 -0.721450 0.880669 9 6 0 -1.974293 2.329816 1.444720 10 1 0 -0.881381 2.349897 1.479934 11 1 0 -2.319335 3.367035 1.479694 12 1 0 -2.319681 1.841753 2.360474 13 6 0 -1.974290 2.329813 -1.444720 14 1 0 -0.881377 2.351733 -1.478869 15 1 0 -2.317938 1.840522 -2.360473 16 1 0 -2.321063 3.366416 -1.480760 17 15 0 -2.564095 1.495717 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093652 0.000000 3 H 1.093669 1.761317 0.000000 4 H 1.093666 1.761316 1.761325 0.000000 5 C 2.889442 3.851866 3.122170 3.122146 0.000000 6 H 3.122137 4.132117 2.959654 3.444064 1.093655 7 H 3.851875 4.720917 4.132151 4.132136 1.093666 8 H 3.122148 4.132115 3.444118 2.959639 1.093658 9 C 2.889426 3.122102 3.851879 3.122148 2.889420 10 H 3.851878 4.132142 4.720958 4.132099 3.122039 11 H 3.122193 2.959659 4.132165 3.444199 3.851853 12 H 3.122029 3.443888 4.132056 2.959526 3.122225 13 C 2.889426 3.122125 3.122120 3.851877 2.889420 14 H 3.851878 4.131708 4.132531 4.720958 3.123021 15 H 3.123014 3.445381 2.960560 4.132804 3.121241 16 H 3.121211 2.958625 3.442705 4.131415 3.851851 17 P 1.769415 2.398180 2.398204 2.398204 1.769397 6 7 8 9 10 6 H 0.000000 7 H 1.761325 0.000000 8 H 1.761319 1.761325 0.000000 9 C 3.851856 3.122108 3.122105 0.000000 10 H 4.132046 2.959501 3.443904 1.093663 0.000000 11 H 4.720910 4.132047 4.132135 1.093664 1.761329 12 H 4.132183 3.444203 2.959701 1.093665 1.761325 13 C 3.122116 3.122099 3.851858 2.889440 3.122252 14 H 3.445374 2.960553 4.132804 3.121269 2.958803 15 H 2.958651 3.442732 4.131428 3.851882 4.131814 16 H 4.131687 4.132491 4.720910 3.123015 3.445534 17 P 2.398171 2.398164 2.398173 1.769407 2.398198 11 12 13 14 15 11 H 0.000000 12 H 1.761323 0.000000 13 C 3.122032 3.851882 0.000000 14 H 3.442623 4.131507 1.093666 0.000000 15 H 4.132448 4.720947 1.093665 1.761326 0.000000 16 H 2.960455 4.132757 1.093662 1.761330 1.761322 17 P 2.398173 2.398190 1.769408 2.398198 2.398190 16 17 16 H 0.000000 17 P 2.398172 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): 3.4483845 3.4483824 3.4483406 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 267.4194473865 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= 2.81D-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= 0.000004 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 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=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.822930517 A.U. after 11 cycles NFock= 11 Conv=0.82D-09 -V/T= 2.0055 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 -0.025301365 -0.000006458 -0.000003066 2 1 0.002172257 0.001404886 0.000000300 3 1 0.002169119 -0.000696230 -0.001207407 4 1 0.002169227 -0.000697918 0.001207987 5 6 0.008431150 -0.023849227 0.000003071 6 1 -0.001383513 0.001812357 -0.001213236 7 1 0.000592786 0.002507024 -0.000000365 8 1 -0.001381937 0.001812924 0.001212664 9 6 0.008428944 0.011929345 0.020656489 10 1 0.000591110 -0.001253475 -0.002175810 11 1 -0.001382075 0.000140296 -0.002173789 12 1 -0.001381731 -0.001952753 -0.000965359 13 6 0.008434010 0.011925798 -0.020656472 14 1 0.000589793 -0.001255355 0.002174032 15 1 -0.001383357 -0.001951495 0.000965462 16 1 -0.001380551 0.000142085 0.002175501 17 15 0.000016134 -0.000011804 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025301365 RMS 0.007194793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018790762 RMS 0.004372351 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08284 Eigenvalues --- 0.08284 0.08284 0.08284 0.08284 0.08284 Eigenvalues --- 0.08284 0.08284 0.08312 0.08312 0.08312 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 0.16259 0.16259 0.16449 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 --- 0.37566 0.41175 0.64821 0.64821 0.64821 RFO step: Lambda=-1.75613805D-03 EMin= 4.60355374D-02 Quartic linear search produced a step of 0.22330. Iteration 1 RMS(Cart)= 0.02494491 RMS(Int)= 0.00013993 Iteration 2 RMS(Cart)= 0.00013267 RMS(Int)= 0.00008746 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06670 0.00051 0.00665 -0.00190 0.00475 2.07145 R2 2.06673 0.00050 0.00666 -0.00193 0.00473 2.07147 R3 2.06673 0.00050 0.00666 -0.00192 0.00473 2.07146 R4 3.34371 0.01879 0.06454 0.00853 0.07307 3.41678 R5 2.06671 0.00050 0.00665 -0.00191 0.00474 2.07145 R6 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07146 R7 2.06671 0.00050 0.00666 -0.00191 0.00474 2.07146 R8 3.34368 0.01879 0.06453 0.00853 0.07307 3.41674 R9 2.06672 0.00050 0.00666 -0.00193 0.00473 2.07145 R10 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07146 R11 2.06673 0.00050 0.00666 -0.00192 0.00473 2.07146 R12 3.34370 0.01879 0.06454 0.00853 0.07307 3.41676 R13 2.06673 0.00050 0.00666 -0.00194 0.00472 2.07145 R14 2.06673 0.00050 0.00666 -0.00192 0.00473 2.07146 R15 2.06672 0.00050 0.00666 -0.00192 0.00474 2.07146 R16 3.34370 0.01879 0.06454 0.00853 0.07307 3.41676 A1 1.87216 0.00261 -0.00576 0.02122 0.01530 1.88746 A2 1.87216 0.00261 -0.00576 0.02122 0.01530 1.88746 A3 1.94769 -0.00243 0.00548 -0.01978 -0.01447 1.93322 A4 1.87215 0.00261 -0.00576 0.02120 0.01528 1.88743 A5 1.94770 -0.00242 0.00548 -0.01970 -0.01438 1.93332 A6 1.94770 -0.00242 0.00548 -0.01971 -0.01439 1.93331 A7 1.87217 0.00261 -0.00576 0.02119 0.01528 1.88745 A8 1.87217 0.00261 -0.00576 0.02122 0.01530 1.88747 A9 1.94769 -0.00243 0.00548 -0.01975 -0.01443 1.93326 A10 1.87217 0.00261 -0.00576 0.02119 0.01528 1.88744 A11 1.94767 -0.00242 0.00548 -0.01968 -0.01436 1.93331 A12 1.94769 -0.00243 0.00548 -0.01974 -0.01443 1.93326 A13 1.87217 0.00261 -0.00576 0.02120 0.01528 1.88745 A14 1.87216 0.00261 -0.00576 0.02121 0.01529 1.88746 A15 1.94771 -0.00243 0.00548 -0.01971 -0.01439 1.93331 A16 1.87216 0.00261 -0.00576 0.02120 0.01528 1.88743 A17 1.94767 -0.00243 0.00548 -0.01973 -0.01442 1.93325 A18 1.94769 -0.00243 0.00548 -0.01972 -0.01440 1.93329 A19 1.87216 0.00261 -0.00576 0.02121 0.01529 1.88745 A20 1.87217 0.00261 -0.00576 0.02120 0.01528 1.88745 A21 1.94770 -0.00242 0.00548 -0.01971 -0.01439 1.93332 A22 1.87216 0.00261 -0.00576 0.02120 0.01528 1.88744 A23 1.94769 -0.00243 0.00548 -0.01972 -0.01440 1.93329 A24 1.94767 -0.00243 0.00548 -0.01974 -0.01443 1.93325 A25 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A26 1.91062 0.00000 0.00000 -0.00004 -0.00004 1.91058 A27 1.91062 0.00000 0.00000 -0.00004 -0.00004 1.91058 A28 1.91063 0.00000 0.00000 0.00005 0.00005 1.91068 A29 1.91063 0.00000 0.00000 0.00005 0.00005 1.91068 A30 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 D1 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D2 1.04717 0.00000 0.00000 -0.00004 -0.00004 1.04713 D3 -1.04722 0.00000 0.00000 0.00003 0.00002 -1.04720 D4 -1.04723 0.00000 0.00000 -0.00002 -0.00002 -1.04724 D5 3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14151 D6 1.04717 0.00000 0.00000 0.00002 0.00001 1.04718 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -1.04722 0.00000 0.00000 -0.00003 -0.00003 -1.04726 D9 3.14157 0.00000 0.00000 0.00004 0.00003 -3.14158 D10 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04718 D11 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14155 D12 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D13 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D14 -1.04721 0.00000 0.00000 -0.00003 -0.00003 -1.04724 D15 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D16 -1.04721 0.00000 0.00000 0.00000 -0.00001 -1.04722 D17 1.04718 0.00000 0.00000 -0.00003 -0.00003 1.04715 D18 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D19 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D20 1.04700 0.00000 0.00000 0.00006 0.00006 1.04706 D21 -1.04740 0.00000 0.00000 -0.00002 -0.00002 -1.04743 D22 -1.04738 0.00000 0.00000 0.00005 0.00005 -1.04733 D23 3.14140 0.00000 0.00000 0.00005 0.00005 3.14145 D24 1.04700 0.00000 0.00000 -0.00003 -0.00003 1.04697 D25 1.04699 0.00000 0.00000 0.00004 0.00004 1.04703 D26 -1.04741 0.00000 0.00000 0.00004 0.00004 -1.04737 D27 3.14138 0.00000 0.00000 -0.00004 -0.00005 3.14133 D28 3.13970 0.00000 0.00001 0.00002 0.00003 3.13972 D29 -1.04908 0.00000 0.00001 0.00002 0.00003 -1.04906 D30 1.04531 0.00001 0.00001 0.00010 0.00011 1.04543 D31 -1.04909 0.00000 0.00001 0.00004 0.00005 -1.04904 D32 1.04532 0.00000 0.00001 0.00004 0.00005 1.04537 D33 3.13972 0.00001 0.00001 0.00013 0.00013 3.13985 D34 1.04530 0.00000 0.00001 0.00003 0.00004 1.04533 D35 3.13970 0.00000 0.00001 0.00003 0.00003 3.13974 D36 -1.04909 0.00001 0.00001 0.00011 0.00012 -1.04897 Item Value Threshold Converged? Maximum Force 0.018791 0.000015 NO RMS Force 0.004372 0.000010 NO Maximum Displacement 0.072984 0.000060 NO RMS Displacement 0.024844 0.000040 NO Predicted change in Energy=-1.884943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.372131 1.495743 -0.000008 2 1 0 -4.760730 2.520717 0.000021 3 1 0 -4.760882 0.983331 -0.887646 4 1 0 -4.760886 0.983274 0.887593 5 6 0 -1.961408 -0.208994 0.000008 6 1 0 -2.315036 -0.746266 -0.887610 7 1 0 -0.865518 -0.233876 -0.000005 8 1 0 -2.315009 -0.746253 0.887646 9 6 0 -1.961423 2.348060 1.476285 10 1 0 -0.865542 2.360362 1.497935 11 1 0 -2.314912 3.385452 1.497631 12 1 0 -2.315202 1.848146 2.385414 13 6 0 -1.961410 2.348050 -1.476285 14 1 0 -0.865529 2.362132 -1.496904 15 1 0 -2.313501 1.846946 -2.385413 16 1 0 -2.316574 3.384847 -1.498663 17 15 0 -2.564049 1.495678 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096166 0.000000 3 H 1.096172 1.775248 0.000000 4 H 1.096171 1.775251 1.775239 0.000000 5 C 2.952578 3.909927 3.169642 3.169604 0.000000 6 H 3.169555 4.176420 2.995608 3.482073 1.096166 7 H 3.909976 4.770792 4.176525 4.176503 1.096172 8 H 3.169578 4.176424 3.482157 2.995592 1.096167 9 C 2.952524 3.169429 3.909939 3.169573 2.952612 10 H 3.909932 4.176356 4.770837 4.176433 3.169590 11 H 3.169554 2.995435 4.176422 3.482154 3.909972 12 H 3.169446 3.481819 4.176384 2.995471 3.169725 13 C 2.952524 3.169461 3.169542 3.909936 2.952612 14 H 3.909934 4.175945 4.176848 4.770837 3.170550 15 H 3.170404 3.483273 2.996466 4.177104 3.168769 16 H 3.168595 2.994440 3.480698 4.175696 3.909969 17 P 1.808082 2.424069 2.424147 2.424144 1.808061 6 7 8 9 10 6 H 0.000000 7 H 1.775243 0.000000 8 H 1.775256 1.775240 0.000000 9 C 3.909974 3.169674 3.169588 0.000000 10 H 4.176481 2.995646 3.482020 1.096164 0.000000 11 H 4.770793 4.176504 4.176489 1.096171 1.775241 12 H 4.176561 3.482330 2.995699 1.096170 1.775245 13 C 3.169603 3.169657 3.909976 2.952570 3.169710 14 H 3.483454 2.996659 4.177215 3.168759 2.994840 15 H 2.994690 3.480898 4.175835 3.909960 4.176192 16 H 4.176061 4.176924 4.770792 3.170390 3.483484 17 P 2.424082 2.424122 2.424086 1.808073 2.424131 11 12 13 14 15 11 H 0.000000 12 H 1.775237 0.000000 13 C 3.169439 3.909961 0.000000 14 H 3.480680 4.175899 1.096165 0.000000 15 H 4.176726 4.770828 1.096170 1.775243 0.000000 16 H 2.996294 4.177021 1.096170 1.775241 1.775240 17 P 2.424090 2.424121 1.808073 2.424136 2.424121 16 17 16 H 0.000000 17 P 2.424086 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): 3.3251372 3.3250732 3.3250044 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 263.1404498114 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= 3.29D-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= 0.000036 -0.000014 0.000010 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=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826596990 A.U. after 10 cycles NFock= 10 Conv=0.78D-09 -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 -0.008327924 -0.000001872 -0.000002054 2 1 0.002111199 -0.000893211 0.000000415 3 1 0.002110940 0.000450032 0.000776530 4 1 0.002110974 0.000449437 -0.000776573 5 6 0.002772573 -0.007844352 0.000002029 6 1 -0.000282467 0.002138633 0.000775412 7 1 -0.001548632 0.001688753 -0.000000469 8 1 -0.000281832 0.002138852 -0.000775319 9 6 0.002770425 0.003927248 0.006797827 10 1 -0.001547200 -0.000844437 -0.001465809 11 1 -0.000281848 -0.001742839 -0.001463955 12 1 -0.000280434 -0.000397910 -0.002240688 13 6 0.002773799 0.003924918 -0.006797771 14 1 -0.001547443 -0.000849731 0.001462626 15 1 -0.000285754 -0.000394151 0.002240692 16 1 -0.000276899 -0.001740818 0.001467154 17 15 0.000010524 -0.000008551 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.008327924 RMS 0.002583043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001994812 RMS 0.001176153 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= -3.67D-03 DEPred=-1.88D-03 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9222D-01 Trust test= 1.95D+00 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08394 0.08394 0.08394 Eigenvalues --- 0.08394 0.08394 0.08394 0.08394 0.08394 Eigenvalues --- 0.14008 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.27849 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 0.38335 0.64821 0.64821 0.64821 RFO step: Lambda=-4.76837478D-04 EMin= 4.60355072D-02 Quartic linear search produced a step of 0.23193. Iteration 1 RMS(Cart)= 0.00542979 RMS(Int)= 0.00008651 Iteration 2 RMS(Cart)= 0.00007416 RMS(Int)= 0.00005410 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07145 -0.00158 0.00110 -0.00514 -0.00404 2.06742 R2 2.07147 -0.00159 0.00110 -0.00514 -0.00405 2.06742 R3 2.07146 -0.00159 0.00110 -0.00514 -0.00405 2.06742 R4 3.41678 0.00199 0.01695 -0.00088 0.01607 3.43285 R5 2.07145 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R6 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R7 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R8 3.41674 0.00199 0.01695 -0.00089 0.01606 3.43280 R9 2.07145 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R10 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R11 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R12 3.41676 0.00199 0.01695 -0.00088 0.01606 3.43283 R13 2.07145 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R14 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R15 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R16 3.41676 0.00199 0.01695 -0.00088 0.01606 3.43283 A1 1.88746 0.00171 0.00355 0.00943 0.01288 1.90034 A2 1.88746 0.00171 0.00355 0.00943 0.01288 1.90034 A3 1.93322 -0.00164 -0.00336 -0.00902 -0.01247 1.92075 A4 1.88743 0.00171 0.00354 0.00944 0.01288 1.90032 A5 1.93332 -0.00164 -0.00334 -0.00901 -0.01245 1.92087 A6 1.93331 -0.00164 -0.00334 -0.00901 -0.01245 1.92086 A7 1.88745 0.00171 0.00354 0.00943 0.01287 1.90032 A8 1.88747 0.00171 0.00355 0.00943 0.01288 1.90035 A9 1.93326 -0.00164 -0.00335 -0.00901 -0.01246 1.92080 A10 1.88744 0.00171 0.00354 0.00943 0.01287 1.90031 A11 1.93331 -0.00163 -0.00333 -0.00900 -0.01243 1.92088 A12 1.93326 -0.00164 -0.00335 -0.00901 -0.01246 1.92081 A13 1.88745 0.00171 0.00354 0.00943 0.01288 1.90032 A14 1.88746 0.00171 0.00355 0.00944 0.01289 1.90034 A15 1.93331 -0.00164 -0.00334 -0.00901 -0.01245 1.92087 A16 1.88743 0.00171 0.00354 0.00943 0.01287 1.90031 A17 1.93325 -0.00164 -0.00334 -0.00902 -0.01246 1.92079 A18 1.93329 -0.00164 -0.00334 -0.00901 -0.01245 1.92084 A19 1.88745 0.00171 0.00355 0.00944 0.01289 1.90034 A20 1.88745 0.00171 0.00354 0.00943 0.01288 1.90032 A21 1.93332 -0.00164 -0.00334 -0.00901 -0.01244 1.92087 A22 1.88744 0.00171 0.00354 0.00943 0.01287 1.90031 A23 1.93329 -0.00164 -0.00334 -0.00901 -0.01245 1.92084 A24 1.93325 -0.00164 -0.00335 -0.00902 -0.01247 1.92078 A25 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91058 0.00000 -0.00001 -0.00002 -0.00003 1.91055 A27 1.91058 0.00000 -0.00001 -0.00002 -0.00003 1.91055 A28 1.91068 0.00000 0.00001 0.00002 0.00003 1.91071 A29 1.91068 0.00000 0.00001 0.00002 0.00003 1.91071 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D2 1.04713 0.00000 -0.00001 -0.00002 -0.00003 1.04710 D3 -1.04720 0.00000 0.00001 0.00001 0.00001 -1.04719 D4 -1.04724 0.00000 0.00000 -0.00001 -0.00001 -1.04726 D5 3.14151 0.00000 -0.00001 -0.00002 -0.00003 3.14148 D6 1.04718 0.00000 0.00000 0.00000 0.00001 1.04719 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -1.04726 0.00000 -0.00001 -0.00001 -0.00002 -1.04728 D9 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14157 D10 1.04718 0.00000 0.00000 -0.00001 -0.00001 1.04717 D11 3.14155 0.00000 -0.00001 -0.00002 -0.00003 3.14152 D12 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04718 D13 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D14 -1.04724 0.00000 -0.00001 -0.00002 -0.00003 -1.04727 D15 1.04721 0.00000 0.00000 0.00000 0.00001 1.04722 D16 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D17 1.04715 0.00000 -0.00001 -0.00001 -0.00002 1.04713 D18 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14157 D19 3.14146 0.00000 0.00001 0.00004 0.00005 3.14151 D20 1.04706 0.00000 0.00001 0.00004 0.00005 1.04711 D21 -1.04743 0.00000 -0.00001 0.00000 0.00000 -1.04743 D22 -1.04733 0.00000 0.00001 0.00003 0.00005 -1.04729 D23 3.14145 0.00000 0.00001 0.00003 0.00005 3.14150 D24 1.04697 0.00000 -0.00001 0.00000 -0.00001 1.04696 D25 1.04703 0.00000 0.00001 0.00003 0.00003 1.04707 D26 -1.04737 0.00000 0.00001 0.00003 0.00003 -1.04734 D27 3.14133 0.00000 -0.00001 -0.00001 -0.00002 3.14131 D28 3.13972 0.00000 0.00001 0.00004 0.00004 3.13976 D29 -1.04906 0.00000 0.00001 0.00004 0.00004 -1.04902 D30 1.04543 0.00000 0.00003 0.00007 0.00010 1.04552 D31 -1.04904 0.00000 0.00001 0.00005 0.00006 -1.04898 D32 1.04537 0.00000 0.00001 0.00005 0.00006 1.04543 D33 3.13985 0.00000 0.00003 0.00008 0.00011 3.13996 D34 1.04533 0.00000 0.00001 0.00004 0.00005 1.04538 D35 3.13974 0.00000 0.00001 0.00004 0.00005 3.13978 D36 -1.04897 0.00000 0.00003 0.00007 0.00010 -1.04887 Item Value Threshold Converged? Maximum Force 0.001995 0.000015 NO RMS Force 0.001176 0.000010 NO Maximum Displacement 0.016012 0.000060 NO RMS Displacement 0.005454 0.000040 NO Predicted change in Energy=-3.334686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380604 1.495740 -0.000014 2 1 0 -4.755646 2.523478 0.000020 3 1 0 -4.755836 0.981969 -0.890038 4 1 0 -4.755843 0.981901 0.889967 5 6 0 -1.958567 -0.217036 0.000014 6 1 0 -2.318018 -0.742008 -0.889983 7 1 0 -0.864592 -0.228288 -0.000005 8 1 0 -2.317982 -0.741987 0.890039 9 6 0 -1.958605 2.352078 1.483224 10 1 0 -0.864638 2.357597 1.493045 11 1 0 -2.317946 3.385368 1.492711 12 1 0 -2.318181 1.843954 2.382899 13 6 0 -1.958582 2.352062 -1.483224 14 1 0 -0.864616 2.359284 -1.492053 15 1 0 -2.316539 1.842796 -2.382899 16 1 0 -2.319527 3.384783 -1.493703 17 15 0 -2.564020 1.495656 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094029 0.000000 3 H 1.094031 1.780015 0.000000 4 H 1.094030 1.780018 1.780005 0.000000 5 C 2.966457 3.915874 3.170886 3.170839 0.000000 6 H 3.170777 4.171035 2.985808 3.476072 1.094028 7 H 3.915944 4.765765 4.171170 4.171144 1.094033 8 H 3.170809 4.171043 3.476180 2.985793 1.094028 9 C 2.966377 3.170601 3.915875 3.170786 2.966523 10 H 3.915871 4.170921 4.765801 4.171058 3.170892 11 H 3.170722 2.985526 4.170987 3.476104 3.915943 12 H 3.170666 3.475788 4.171007 2.985663 3.170985 13 C 2.966377 3.170641 3.170750 3.915871 2.966523 14 H 3.915874 4.170535 4.171452 4.765801 3.171817 15 H 3.171585 3.477193 2.986607 4.171690 3.170067 16 H 3.169799 2.984583 3.474698 4.170295 3.915939 17 P 1.816584 2.420670 2.420764 2.420759 1.816559 6 7 8 9 10 6 H 0.000000 7 H 1.780005 0.000000 8 H 1.780022 1.780003 0.000000 9 C 3.915949 3.170981 3.170846 0.000000 10 H 4.171174 2.985967 3.476097 1.094025 0.000000 11 H 4.765760 4.171205 4.171124 1.094031 1.780005 12 H 4.171206 3.476398 2.985921 1.094030 1.780016 13 C 3.170868 3.170956 3.915953 2.966447 3.170949 14 H 3.477482 2.986928 4.171873 3.170038 2.985099 15 H 2.984964 3.475014 4.170519 3.915914 4.170848 16 H 4.170717 4.171600 4.765759 3.171567 3.477424 17 P 2.420687 2.420751 2.420692 1.816574 2.420749 11 12 13 14 15 11 H 0.000000 12 H 1.779997 0.000000 13 C 3.170655 3.915915 0.000000 14 H 3.474743 4.170573 1.094025 0.000000 15 H 4.171316 4.765798 1.094030 1.780013 0.000000 16 H 2.986415 4.171595 1.094030 1.780005 1.780000 17 P 2.420692 2.420735 1.816574 2.420755 2.420735 16 17 16 H 0.000000 17 P 2.420687 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): 3.3066126 3.3064998 3.3063948 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 262.5702154877 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= 0.000022 -0.000007 0.000010 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.826999790 A.U. after 8 cycles NFock= 8 Conv=0.58D-09 -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 -0.000967393 -0.000000376 -0.000001658 2 1 0.000423819 -0.000321852 0.000000398 3 1 0.000424140 0.000163209 0.000280029 4 1 0.000424102 0.000162773 -0.000280259 5 6 0.000319966 -0.000906914 0.000001630 6 1 0.000009805 0.000453199 0.000280154 7 1 -0.000446813 0.000290999 -0.000000432 8 1 0.000010266 0.000453407 -0.000279888 9 6 0.000320132 0.000456513 0.000788814 10 1 -0.000445583 -0.000145558 -0.000253756 11 1 0.000010611 -0.000470112 -0.000252292 12 1 0.000011990 0.000015019 -0.000533033 13 6 0.000322854 0.000454639 -0.000788769 14 1 -0.000445613 -0.000149665 0.000251432 15 1 0.000007872 0.000017941 0.000533034 16 1 0.000014474 -0.000468696 0.000254647 17 15 0.000005371 -0.000004525 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967393 RMS 0.000374144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449542 RMS 0.000243742 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= -4.03D-04 DEPred=-3.33D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1381D-01 Trust test= 1.21D+00 RLast= 7.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08489 0.08489 0.08489 Eigenvalues --- 0.08489 0.08489 0.08489 0.08489 0.08490 Eigenvalues --- 0.11720 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.28801 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 0.37489 0.64821 0.64821 0.64821 RFO step: Lambda=-8.66850642D-06 EMin= 4.60352150D-02 Quartic linear search produced a step of 0.14695. Iteration 1 RMS(Cart)= 0.00169742 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R2 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R3 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R4 3.43285 -0.00030 0.00236 -0.00216 0.00020 3.43304 R5 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R6 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06612 R7 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R8 3.43280 -0.00031 0.00236 -0.00217 0.00019 3.43299 R9 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06610 R10 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R11 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R12 3.43283 -0.00031 0.00236 -0.00217 0.00019 3.43302 R13 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R14 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R15 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R16 3.43283 -0.00031 0.00236 -0.00217 0.00019 3.43302 A1 1.90034 0.00030 0.00189 0.00031 0.00219 1.90253 A2 1.90034 0.00030 0.00189 0.00031 0.00219 1.90253 A3 1.92075 -0.00029 -0.00183 -0.00030 -0.00215 1.91860 A4 1.90032 0.00030 0.00189 0.00031 0.00219 1.90251 A5 1.92087 -0.00029 -0.00183 -0.00031 -0.00215 1.91872 A6 1.92086 -0.00029 -0.00183 -0.00031 -0.00215 1.91871 A7 1.90032 0.00030 0.00189 0.00031 0.00219 1.90251 A8 1.90035 0.00030 0.00189 0.00031 0.00219 1.90254 A9 1.92080 -0.00029 -0.00183 -0.00030 -0.00215 1.91865 A10 1.90031 0.00030 0.00189 0.00031 0.00219 1.90250 A11 1.92088 -0.00029 -0.00183 -0.00031 -0.00215 1.91873 A12 1.92081 -0.00029 -0.00183 -0.00030 -0.00215 1.91866 A13 1.90032 0.00030 0.00189 0.00031 0.00219 1.90252 A14 1.90034 0.00030 0.00189 0.00032 0.00219 1.90254 A15 1.92087 -0.00029 -0.00183 -0.00031 -0.00215 1.91872 A16 1.90031 0.00030 0.00189 0.00031 0.00219 1.90250 A17 1.92079 -0.00029 -0.00183 -0.00031 -0.00215 1.91863 A18 1.92084 -0.00029 -0.00183 -0.00031 -0.00215 1.91869 A19 1.90034 0.00030 0.00189 0.00032 0.00220 1.90253 A20 1.90032 0.00030 0.00189 0.00031 0.00219 1.90252 A21 1.92087 -0.00029 -0.00183 -0.00031 -0.00215 1.91872 A22 1.90031 0.00030 0.00189 0.00031 0.00219 1.90250 A23 1.92084 -0.00029 -0.00183 -0.00031 -0.00215 1.91869 A24 1.92078 -0.00029 -0.00183 -0.00031 -0.00215 1.91863 A25 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91055 0.00000 0.00000 0.00000 -0.00001 1.91055 A27 1.91055 0.00000 0.00000 0.00000 -0.00001 1.91055 A28 1.91071 0.00000 0.00000 0.00000 0.00001 1.91072 A29 1.91071 0.00000 0.00000 0.00000 0.00001 1.91072 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14155 0.00000 0.00000 0.00000 -0.00001 3.14154 D2 1.04710 0.00000 0.00000 -0.00001 -0.00001 1.04709 D3 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D4 -1.04726 0.00000 0.00000 0.00000 -0.00001 -1.04726 D5 3.14148 0.00000 0.00000 0.00000 -0.00001 3.14147 D6 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -1.04728 0.00000 0.00000 -0.00001 -0.00001 -1.04728 D9 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D10 1.04717 0.00000 0.00000 0.00000 -0.00001 1.04716 D11 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14151 D12 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D13 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14156 D14 -1.04727 0.00000 0.00000 -0.00001 -0.00001 -1.04728 D15 1.04722 0.00000 0.00000 0.00000 0.00000 1.04721 D16 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04723 D17 1.04713 0.00000 0.00000 -0.00001 -0.00001 1.04712 D18 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D19 3.14151 0.00000 0.00001 0.00002 0.00003 3.14154 D20 1.04711 0.00000 0.00001 0.00002 0.00003 1.04713 D21 -1.04743 0.00000 0.00000 0.00001 0.00001 -1.04742 D22 -1.04729 0.00000 0.00001 0.00002 0.00003 -1.04726 D23 3.14150 0.00000 0.00001 0.00002 0.00003 3.14152 D24 1.04696 0.00000 0.00000 0.00001 0.00001 1.04697 D25 1.04707 0.00000 0.00001 0.00002 0.00002 1.04709 D26 -1.04734 0.00000 0.00001 0.00002 0.00002 -1.04732 D27 3.14131 0.00000 0.00000 0.00001 0.00001 3.14132 D28 3.13976 0.00000 0.00001 0.00004 0.00004 3.13981 D29 -1.04902 0.00000 0.00001 0.00004 0.00004 -1.04897 D30 1.04552 0.00000 0.00001 0.00004 0.00006 1.04558 D31 -1.04898 0.00000 0.00001 0.00004 0.00005 -1.04893 D32 1.04543 0.00000 0.00001 0.00004 0.00005 1.04548 D33 3.13996 0.00000 0.00002 0.00004 0.00006 3.14003 D34 1.04538 0.00000 0.00001 0.00004 0.00004 1.04542 D35 3.13978 0.00000 0.00001 0.00004 0.00004 3.13982 D36 -1.04887 0.00000 0.00001 0.00004 0.00006 -1.04881 Item Value Threshold Converged? Maximum Force 0.000450 0.000015 NO RMS Force 0.000244 0.000010 NO Maximum Displacement 0.004446 0.000060 NO RMS Displacement 0.001699 0.000040 NO Predicted change in Energy=-1.104853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380701 1.495739 -0.000019 2 1 0 -4.753299 2.523632 0.000019 3 1 0 -4.753483 0.981893 -0.890180 4 1 0 -4.753494 0.981819 0.890096 5 6 0 -1.958531 -0.217137 0.000018 6 1 0 -2.318876 -0.739832 -0.890110 7 1 0 -0.865224 -0.226038 -0.000004 8 1 0 -2.318835 -0.739805 0.890181 9 6 0 -1.958576 2.352131 1.483307 10 1 0 -0.865277 2.356496 1.491083 11 1 0 -2.318831 3.384388 1.490753 12 1 0 -2.319029 1.842742 2.381076 13 6 0 -1.958545 2.352111 -1.483307 14 1 0 -0.865247 2.358118 -1.490122 15 1 0 -2.317435 1.841619 -2.381075 16 1 0 -2.320347 3.383819 -1.491715 17 15 0 -2.564012 1.495651 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093341 0.000000 3 H 1.093340 1.780285 0.000000 4 H 1.093340 1.780287 1.780276 0.000000 5 C 2.966622 3.914402 3.168893 3.168841 0.000000 6 H 3.168779 4.167607 2.981887 3.472835 1.093338 7 H 3.914471 4.762122 4.167741 4.167714 1.093343 8 H 3.168817 4.167616 3.472959 2.981871 1.093339 9 C 2.966539 3.168602 3.914397 3.168789 2.966695 10 H 3.914395 4.167484 4.762153 4.167632 3.168921 11 H 3.168707 2.981581 4.167537 3.472854 3.914472 12 H 3.168677 3.472566 4.167583 2.981750 3.168989 13 C 2.966539 3.168647 3.168749 3.914394 2.966696 14 H 3.914398 4.167117 4.168009 4.762152 3.169814 15 H 3.169563 3.473930 2.982654 4.168237 3.168105 16 H 3.167816 2.980679 3.471490 4.166872 3.914468 17 P 1.816688 2.418620 2.418709 2.418703 1.816658 6 7 8 9 10 6 H 0.000000 7 H 1.780274 0.000000 8 H 1.780291 1.780272 0.000000 9 C 3.914481 3.169004 3.168857 0.000000 10 H 4.167767 2.982083 3.472894 1.093335 0.000000 11 H 4.762111 4.167794 4.167692 1.093341 1.780276 12 H 4.167775 3.473174 2.981999 1.093340 1.780288 13 C 3.168885 3.168973 3.914485 2.966614 3.168951 14 H 3.474240 2.983003 4.168439 3.168072 2.981205 15 H 2.981085 3.471832 4.167117 3.914442 4.167430 16 H 4.167305 4.168171 4.762111 3.169544 3.474148 17 P 2.418630 2.418696 2.418635 1.816676 2.418695 11 12 13 14 15 11 H 0.000000 12 H 1.780266 0.000000 13 C 3.168665 3.914442 0.000000 14 H 3.471563 4.167165 1.093336 0.000000 15 H 4.167877 4.762151 1.093340 1.780286 0.000000 16 H 2.982468 4.168144 1.093340 1.780275 1.780268 17 P 2.418634 2.418680 1.816676 2.418701 2.418680 16 17 16 H 0.000000 17 P 2.418629 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): 3.3080996 3.3079780 3.3078655 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 262.6432975592 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= 0.000006 -0.000001 0.000007 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. DSYEVD-2 returned Info= 209 IAlg= 4 N= 139 NDim= 139 NE2= 11917239 trying DSYEV. SCF Done: E(RB3LYP) = -500.827011525 A.U. after 8 cycles NFock= 8 Conv=0.16D-09 -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 0.000045313 0.000000179 -0.000001506 2 1 0.000027869 -0.000022993 0.000000334 3 1 0.000027367 0.000013259 0.000020661 4 1 0.000027333 0.000012805 -0.000020910 5 6 -0.000016816 0.000046338 0.000001479 6 1 0.000000873 0.000029660 0.000020943 7 1 -0.000032567 0.000017072 -0.000000366 8 1 0.000001344 0.000029863 -0.000020668 9 6 -0.000016601 -0.000021164 -0.000037971 10 1 -0.000031436 -0.000008620 -0.000016147 11 1 0.000001856 -0.000033534 -0.000015000 12 1 0.000003148 0.000002315 -0.000036377 13 6 -0.000014136 -0.000022863 0.000038015 14 1 -0.000031453 -0.000012140 0.000014154 15 1 -0.000000289 0.000004755 0.000036374 16 1 0.000005168 -0.000032324 0.000017019 17 15 0.000003027 -0.000002607 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046338 RMS 0.000022093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131624 RMS 0.000032623 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= -1.17D-05 DEPred=-1.10D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 8.4853D-01 3.4687D-02 Trust test= 1.06D+00 RLast= 1.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08506 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08506 0.08506 0.08506 Eigenvalues --- 0.12053 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.26268 Eigenvalues --- 0.36401 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.64821 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.68073429D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06480 -0.06480 Iteration 1 RMS(Cart)= 0.00027996 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06611 -0.00003 -0.00008 -0.00001 -0.00009 2.06602 R2 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R3 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R4 3.43304 -0.00013 0.00001 -0.00050 -0.00049 3.43256 R5 2.06611 -0.00003 -0.00008 -0.00001 -0.00009 2.06601 R6 2.06612 -0.00003 -0.00008 -0.00001 -0.00009 2.06602 R7 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R8 3.43299 -0.00013 0.00001 -0.00050 -0.00049 3.43249 R9 2.06610 -0.00003 -0.00008 -0.00001 -0.00010 2.06601 R10 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R11 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R12 3.43302 -0.00013 0.00001 -0.00050 -0.00049 3.43253 R13 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06601 R14 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R15 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R16 3.43302 -0.00013 0.00001 -0.00050 -0.00049 3.43253 A1 1.90253 0.00002 0.00014 -0.00006 0.00008 1.90261 A2 1.90253 0.00002 0.00014 -0.00006 0.00008 1.90261 A3 1.91860 -0.00002 -0.00014 0.00006 -0.00008 1.91852 A4 1.90251 0.00002 0.00014 -0.00006 0.00008 1.90259 A5 1.91872 -0.00002 -0.00014 0.00006 -0.00008 1.91864 A6 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A7 1.90251 0.00002 0.00014 -0.00006 0.00008 1.90259 A8 1.90254 0.00002 0.00014 -0.00006 0.00008 1.90262 A9 1.91865 -0.00002 -0.00014 0.00006 -0.00008 1.91857 A10 1.90250 0.00002 0.00014 -0.00006 0.00008 1.90258 A11 1.91873 -0.00002 -0.00014 0.00006 -0.00008 1.91865 A12 1.91866 -0.00002 -0.00014 0.00006 -0.00008 1.91858 A13 1.90252 0.00002 0.00014 -0.00006 0.00008 1.90260 A14 1.90254 0.00002 0.00014 -0.00006 0.00008 1.90262 A15 1.91872 -0.00002 -0.00014 0.00006 -0.00008 1.91864 A16 1.90250 0.00002 0.00014 -0.00006 0.00008 1.90257 A17 1.91863 -0.00002 -0.00014 0.00006 -0.00008 1.91855 A18 1.91869 -0.00002 -0.00014 0.00006 -0.00008 1.91862 A19 1.90253 0.00002 0.00014 -0.00006 0.00008 1.90262 A20 1.90252 0.00002 0.00014 -0.00006 0.00008 1.90260 A21 1.91872 -0.00002 -0.00014 0.00006 -0.00008 1.91865 A22 1.90250 0.00002 0.00014 -0.00006 0.00008 1.90258 A23 1.91869 -0.00002 -0.00014 0.00006 -0.00008 1.91862 A24 1.91863 -0.00002 -0.00014 0.00006 -0.00008 1.91855 A25 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91055 0.00000 0.00000 0.00000 0.00000 1.91054 A27 1.91055 0.00000 0.00000 0.00000 0.00000 1.91054 A28 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A29 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 1.04709 0.00000 0.00000 0.00000 -0.00001 1.04709 D3 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D4 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04727 D5 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D6 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04716 D8 -1.04728 0.00000 0.00000 0.00000 -0.00001 -1.04729 D9 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D10 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D11 3.14151 0.00000 0.00000 -0.00001 -0.00001 3.14150 D12 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04719 D13 3.14156 0.00000 0.00000 0.00000 0.00000 3.14155 D14 -1.04728 0.00000 0.00000 -0.00001 -0.00001 -1.04729 D15 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D16 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D17 1.04712 0.00000 0.00000 -0.00001 -0.00001 1.04711 D18 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D20 1.04713 0.00000 0.00000 0.00002 0.00002 1.04716 D21 -1.04742 0.00000 0.00000 0.00002 0.00002 -1.04740 D22 -1.04726 0.00000 0.00000 0.00002 0.00002 -1.04724 D23 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 D24 1.04697 0.00000 0.00000 0.00002 0.00002 1.04699 D25 1.04709 0.00000 0.00000 0.00002 0.00002 1.04710 D26 -1.04732 0.00000 0.00000 0.00002 0.00002 -1.04730 D27 3.14132 0.00000 0.00000 0.00001 0.00001 3.14133 D28 3.13981 0.00000 0.00000 0.00004 0.00004 3.13985 D29 -1.04897 0.00000 0.00000 0.00004 0.00004 -1.04894 D30 1.04558 0.00000 0.00000 0.00004 0.00004 1.04562 D31 -1.04893 0.00000 0.00000 0.00004 0.00004 -1.04888 D32 1.04548 0.00000 0.00000 0.00004 0.00004 1.04552 D33 3.14003 0.00000 0.00000 0.00004 0.00005 3.14007 D34 1.04542 0.00000 0.00000 0.00004 0.00004 1.04546 D35 3.13982 0.00000 0.00000 0.00004 0.00004 3.13986 D36 -1.04881 0.00000 0.00000 0.00004 0.00004 -1.04877 Item Value Threshold Converged? Maximum Force 0.000132 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000681 0.000060 NO RMS Displacement 0.000280 0.000040 NO Predicted change in Energy=-1.623682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380440 1.495737 -0.000022 2 1 0 -4.752944 2.523611 0.000018 3 1 0 -4.753123 0.981902 -0.890170 4 1 0 -4.753137 0.981823 0.890074 5 6 0 -1.958617 -0.216893 0.000022 6 1 0 -2.318988 -0.739496 -0.890089 7 1 0 -0.865359 -0.225710 -0.000004 8 1 0 -2.318943 -0.739464 0.890171 9 6 0 -1.958665 2.352012 1.483096 10 1 0 -0.865415 2.356354 1.490792 11 1 0 -2.318963 3.384202 1.490472 12 1 0 -2.319129 1.842581 2.380775 13 6 0 -1.958629 2.351988 -1.483096 14 1 0 -0.865381 2.357918 -1.489858 15 1 0 -2.317578 1.841487 -2.380774 16 1 0 -2.320423 3.383646 -1.491407 17 15 0 -2.564009 1.495649 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093291 0.000000 3 H 1.093290 1.780254 0.000000 4 H 1.093289 1.780255 1.780245 0.000000 5 C 2.966198 3.913902 3.168409 3.168353 0.000000 6 H 3.168291 4.167049 2.981312 3.472320 1.093288 7 H 3.913971 4.761521 4.167184 4.167156 1.093293 8 H 3.168333 4.167060 3.472455 2.981297 1.093288 9 C 2.966116 3.168116 3.913897 3.168307 2.966274 10 H 3.913897 4.166924 4.761551 4.167083 3.168451 11 H 3.168211 2.980995 4.166970 3.472334 3.913972 12 H 3.168201 3.472068 4.167034 2.981189 3.168499 13 C 2.966116 3.168166 3.168263 3.913894 2.966275 14 H 3.913900 4.166573 4.167443 4.761551 3.169315 15 H 3.169058 3.473395 2.982057 4.167664 3.167644 16 H 3.167350 2.980129 3.471007 4.166330 3.913968 17 P 1.816431 2.418293 2.418379 2.418374 1.816398 6 7 8 9 10 6 H 0.000000 7 H 1.780243 0.000000 8 H 1.780259 1.780241 0.000000 9 C 3.913983 3.168526 3.168373 0.000000 10 H 4.167224 2.981531 3.472402 1.093285 0.000000 11 H 4.761508 4.167247 4.167131 1.093290 1.780245 12 H 4.167214 3.472662 2.981418 1.093289 1.780257 13 C 3.168405 3.168490 3.913987 2.966192 3.168461 14 H 3.473712 2.982415 4.167871 3.167611 2.980651 15 H 2.980540 3.471356 4.166580 3.913943 4.166880 16 H 4.166760 4.167607 4.761507 3.169038 3.473599 17 P 2.418299 2.418365 2.418304 1.816418 2.418366 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168188 3.913943 0.000000 14 H 3.471099 4.166624 1.093285 0.000000 15 H 4.167315 4.761549 1.093289 1.780256 0.000000 16 H 2.981879 4.167574 1.093290 1.780244 1.780235 17 P 2.418302 2.418350 1.816418 2.418372 2.418350 16 17 16 H 0.000000 17 P 2.418297 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): 3.3090306 3.3089079 3.3087939 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 262.6768227878 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= 0.000003 0.000001 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. DSYEVD-2 returned Info= 209 IAlg= 4 N= 139 NDim= 139 NE2= 11917239 trying DSYEV. SCF Done: E(RB3LYP) = -500.827011703 A.U. after 7 cycles NFock= 7 Conv=0.13D-09 -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 0.000014849 0.000000191 -0.000001409 2 1 0.000000535 0.000002477 0.000000288 3 1 -0.000000142 0.000000483 -0.000001396 4 1 -0.000000170 0.000000044 0.000001152 5 6 -0.000006142 0.000016609 0.000001384 6 1 -0.000001977 -0.000000447 -0.000001149 7 1 0.000000596 -0.000000346 -0.000000322 8 1 -0.000001522 -0.000000259 0.000001414 9 6 -0.000006325 -0.000006730 -0.000012911 10 1 0.000001750 0.000000034 -0.000001026 11 1 -0.000000896 0.000000719 0.000000083 12 1 0.000000324 -0.000001747 0.000000803 13 6 -0.000004022 -0.000008318 0.000012951 14 1 0.000001739 -0.000003349 -0.000000894 15 1 -0.000002923 0.000000559 -0.000000805 16 1 0.000002288 0.000001878 0.000001860 17 15 0.000002038 -0.000001797 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016609 RMS 0.000004680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017682 RMS 0.000003692 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= -1.78D-07 DEPred=-1.62D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.11D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.04577 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08506 0.08506 0.08506 Eigenvalues --- 0.08506 0.08507 0.08507 0.08507 0.08507 Eigenvalues --- 0.12003 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.23309 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.64820 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15552 -0.16558 0.01007 Iteration 1 RMS(Cart)= 0.00003586 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R4 3.43256 -0.00002 -0.00008 0.00000 -0.00008 3.43248 R5 2.06601 0.00000 0.00000 0.00001 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00001 0.00000 2.06603 R7 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R8 3.43249 -0.00002 -0.00008 0.00000 -0.00008 3.43241 R9 2.06601 0.00000 0.00000 0.00001 0.00000 2.06601 R10 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R12 3.43253 -0.00002 -0.00008 0.00000 -0.00008 3.43245 R13 2.06601 0.00000 0.00000 0.00001 0.00000 2.06601 R14 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R16 3.43253 -0.00002 -0.00008 0.00000 -0.00008 3.43245 A1 1.90261 0.00000 -0.00001 0.00000 0.00000 1.90260 A2 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A3 1.91852 0.00000 0.00001 0.00000 0.00001 1.91853 A4 1.90259 0.00000 -0.00001 0.00000 -0.00001 1.90259 A5 1.91864 0.00000 0.00001 0.00000 0.00000 1.91864 A6 1.91863 0.00000 0.00001 0.00000 0.00000 1.91864 A7 1.90259 0.00000 -0.00001 0.00000 -0.00001 1.90258 A8 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A9 1.91857 0.00000 0.00001 0.00000 0.00001 1.91858 A10 1.90258 0.00000 -0.00001 0.00000 -0.00001 1.90258 A11 1.91865 0.00000 0.00001 0.00000 0.00001 1.91866 A12 1.91858 0.00000 0.00001 0.00000 0.00001 1.91858 A13 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A14 1.90262 0.00000 -0.00001 0.00000 0.00000 1.90261 A15 1.91864 0.00000 0.00001 0.00000 0.00001 1.91865 A16 1.90257 0.00000 -0.00001 0.00000 -0.00001 1.90257 A17 1.91855 0.00000 0.00001 -0.00001 0.00000 1.91856 A18 1.91862 0.00000 0.00001 0.00000 0.00001 1.91862 A19 1.90262 0.00000 -0.00001 0.00000 0.00000 1.90261 A20 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A21 1.91865 0.00000 0.00001 0.00000 0.00001 1.91865 A22 1.90258 0.00000 -0.00001 0.00000 -0.00001 1.90257 A23 1.91862 0.00000 0.00001 0.00000 0.00001 1.91862 A24 1.91855 0.00000 0.00001 -0.00001 0.00000 1.91855 A25 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A27 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A28 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A29 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 1.04709 0.00000 0.00000 0.00000 -0.00001 1.04708 D3 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 D5 3.14147 0.00000 0.00000 0.00000 0.00000 3.14146 D6 1.04719 0.00000 0.00000 0.00000 0.00000 1.04718 D7 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D8 -1.04729 0.00000 0.00000 0.00000 -0.00001 -1.04729 D9 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D10 1.04716 0.00000 0.00000 0.00000 0.00000 1.04715 D11 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14150 D12 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D13 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D14 -1.04729 0.00000 0.00000 -0.00001 -0.00001 -1.04729 D15 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D16 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04724 D17 1.04711 0.00000 0.00000 0.00000 -0.00001 1.04711 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D20 1.04716 0.00000 0.00000 0.00002 0.00002 1.04718 D21 -1.04740 0.00000 0.00000 0.00002 0.00002 -1.04738 D22 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D23 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D24 1.04699 0.00000 0.00000 0.00002 0.00002 1.04701 D25 1.04710 0.00000 0.00000 0.00002 0.00002 1.04712 D26 -1.04730 0.00000 0.00000 0.00002 0.00002 -1.04728 D27 3.14133 0.00000 0.00000 0.00001 0.00002 3.14135 D28 3.13985 0.00000 0.00001 0.00004 0.00004 3.13989 D29 -1.04894 0.00000 0.00001 0.00004 0.00004 -1.04889 D30 1.04562 0.00000 0.00001 0.00004 0.00005 1.04566 D31 -1.04888 0.00000 0.00001 0.00004 0.00005 -1.04884 D32 1.04552 0.00000 0.00001 0.00004 0.00004 1.04556 D33 3.14007 0.00000 0.00001 0.00004 0.00005 3.14012 D34 1.04546 0.00000 0.00001 0.00004 0.00004 1.04550 D35 3.13986 0.00000 0.00001 0.00004 0.00004 3.13991 D36 -1.04877 0.00000 0.00001 0.00004 0.00005 -1.04872 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000103 0.000060 NO RMS Displacement 0.000036 0.000040 YES Predicted change in Energy=-2.947240D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380398 1.495734 -0.000026 2 1 0 -4.752908 2.523608 0.000017 3 1 0 -4.753083 0.981901 -0.890176 4 1 0 -4.753102 0.981818 0.890069 5 6 0 -1.958629 -0.216854 0.000025 6 1 0 -2.319001 -0.739465 -0.890083 7 1 0 -0.865370 -0.225677 -0.000003 8 1 0 -2.318951 -0.739427 0.890177 9 6 0 -1.958682 2.351996 1.483062 10 1 0 -0.865431 2.356360 1.490757 11 1 0 -2.318997 3.384181 1.490449 12 1 0 -2.319131 1.842557 2.380746 13 6 0 -1.958641 2.351967 -1.483062 14 1 0 -0.865390 2.357863 -1.489851 15 1 0 -2.317624 1.841495 -2.380745 16 1 0 -2.320398 3.383641 -1.491355 17 15 0 -2.564007 1.495648 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093292 1.780254 0.000000 4 H 1.093291 1.780255 1.780245 0.000000 5 C 2.966128 3.913837 3.168351 3.168291 0.000000 6 H 3.168229 4.166993 2.981252 3.472262 1.093290 7 H 3.913908 4.761462 4.167130 4.167101 1.093295 8 H 3.168275 4.167005 3.472410 2.981237 1.093291 9 C 2.966048 3.168055 3.913834 3.168250 2.966207 10 H 3.913835 4.166864 4.761494 4.167035 3.168405 11 H 3.168141 2.980922 4.166905 3.472272 3.913908 12 H 3.168150 3.472026 4.166987 2.981141 3.168432 13 C 2.966048 3.168109 3.168202 3.913831 2.966208 14 H 3.913838 4.166530 4.167378 4.761494 3.169238 15 H 3.168976 3.473315 2.981973 4.167592 3.167609 16 H 3.167310 2.980092 3.470983 4.166291 3.913905 17 P 1.816390 2.418262 2.418347 2.418342 1.816355 6 7 8 9 10 6 H 0.000000 7 H 1.780243 0.000000 8 H 1.780259 1.780241 0.000000 9 C 3.913921 3.168472 3.168312 0.000000 10 H 4.167181 2.981490 3.472365 1.093287 0.000000 11 H 4.761449 4.167200 4.167070 1.093293 1.780245 12 H 4.167152 3.472604 2.981349 1.093292 1.780258 13 C 3.168350 3.168431 3.913925 2.966124 3.168395 14 H 3.473637 2.982336 4.167803 3.167576 2.980609 15 H 2.980509 3.471336 4.166544 3.913880 4.166831 16 H 4.166718 4.167543 4.761448 3.168957 3.473504 17 P 2.418266 2.418332 2.418270 1.816376 2.418335 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168136 3.913880 0.000000 14 H 3.471093 4.166584 1.093288 0.000000 15 H 4.167256 4.761491 1.093292 1.780256 0.000000 16 H 2.981804 4.167505 1.093292 1.780245 1.780235 17 P 2.418269 2.418318 1.816376 2.418341 2.418318 16 17 16 H 0.000000 17 P 2.418264 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): 3.3091640 3.3090406 3.3089254 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 262.6812959062 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= 0.000003 0.000002 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. DSYEVD-2 returned Info= 209 IAlg= 4 N= 139 NDim= 139 NE2= 11917239 trying DSYEV. SCF Done: E(RB3LYP) = -500.827011707 A.U. after 5 cycles NFock= 5 Conv=0.89D-09 -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 -0.000000749 0.000000171 -0.000001325 2 1 0.000000393 0.000001224 0.000000253 3 1 -0.000000306 0.000001107 -0.000000296 4 1 -0.000000332 0.000000700 0.000000064 5 6 -0.000000561 0.000001055 0.000001301 6 1 -0.000001323 -0.000000364 -0.000000064 7 1 -0.000000553 -0.000000883 -0.000000287 8 1 -0.000000901 -0.000000191 0.000000315 9 6 -0.000001009 0.000000731 0.000000058 10 1 0.000000628 0.000000257 -0.000000519 11 1 -0.000000175 -0.000000235 0.000000567 12 1 0.000000979 -0.000000843 0.000000206 13 6 0.000001154 -0.000000759 -0.000000022 14 1 0.000000624 -0.000003012 -0.000001336 15 1 -0.000002130 0.000001365 -0.000000208 16 1 0.000002905 0.000000880 0.000001309 17 15 0.000001356 -0.000001204 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003012 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001840 RMS 0.000000647 Search for a local minimum. Step number 8 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 8 DE= -3.38D-09 DEPred=-2.95D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.18D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.03425 0.04604 0.04604 0.04604 0.08307 Eigenvalues --- 0.08312 0.08313 0.08505 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08506 0.08507 0.08507 Eigenvalues --- 0.12239 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16258 0.16259 0.27168 Eigenvalues --- 0.36721 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.64788 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.33664 -0.36730 0.03265 -0.00199 Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43248 0.00000 -0.00001 0.00000 -0.00001 3.43247 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43241 0.00000 -0.00001 0.00000 -0.00001 3.43240 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43245 0.00000 -0.00001 0.00000 -0.00001 3.43244 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43245 0.00000 -0.00001 0.00000 -0.00001 3.43244 A1 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A2 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A3 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A4 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A5 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A6 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A7 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A8 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A9 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A12 1.91858 0.00000 0.00000 0.00000 0.00000 1.91859 A13 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A15 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A16 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A17 1.91856 0.00000 0.00000 0.00000 0.00000 1.91856 A18 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A19 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A22 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A23 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A24 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A25 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A27 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A28 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A29 1.91072 0.00000 0.00000 0.00000 0.00000 1.91073 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14154 0.00000 0.00000 0.00000 -0.00001 3.14153 D2 1.04708 0.00000 0.00000 0.00000 -0.00001 1.04708 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04728 D5 3.14146 0.00000 0.00000 0.00000 -0.00001 3.14146 D6 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D7 1.04716 0.00000 0.00000 0.00000 -0.00001 1.04715 D8 -1.04729 0.00000 0.00000 0.00000 -0.00001 -1.04730 D9 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D10 1.04715 0.00000 0.00000 0.00000 -0.00001 1.04715 D11 3.14150 0.00000 0.00000 0.00000 -0.00001 3.14149 D12 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04720 D13 3.14155 0.00000 0.00000 0.00000 -0.00001 3.14154 D14 -1.04729 0.00000 0.00000 0.00000 -0.00001 -1.04730 D15 1.04721 0.00000 0.00000 0.00000 0.00000 1.04720 D16 -1.04724 0.00000 0.00000 0.00000 -0.00001 -1.04724 D17 1.04711 0.00000 0.00000 0.00000 -0.00001 1.04710 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14158 0.00000 0.00001 0.00002 0.00002 -3.14158 D20 1.04718 0.00000 0.00001 0.00002 0.00003 1.04720 D21 -1.04738 0.00000 0.00001 0.00002 0.00002 -1.04736 D22 -1.04722 0.00000 0.00001 0.00002 0.00002 -1.04720 D23 3.14156 0.00000 0.00001 0.00002 0.00003 3.14159 D24 1.04701 0.00000 0.00001 0.00002 0.00002 1.04703 D25 1.04712 0.00000 0.00001 0.00002 0.00002 1.04715 D26 -1.04728 0.00000 0.00001 0.00002 0.00002 -1.04725 D27 3.14135 0.00000 0.00001 0.00002 0.00002 3.14137 D28 3.13989 0.00000 0.00001 0.00004 0.00005 3.13995 D29 -1.04889 0.00000 0.00001 0.00004 0.00005 -1.04884 D30 1.04566 0.00000 0.00001 0.00004 0.00006 1.04572 D31 -1.04884 0.00000 0.00001 0.00004 0.00006 -1.04878 D32 1.04556 0.00000 0.00001 0.00004 0.00005 1.04562 D33 3.14012 0.00000 0.00001 0.00004 0.00006 3.14018 D34 1.04550 0.00000 0.00001 0.00004 0.00005 1.04556 D35 3.13991 0.00000 0.00001 0.00004 0.00005 3.13996 D36 -1.04872 0.00000 0.00001 0.00004 0.00006 -1.04867 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000094 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-4.342452D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380391 1.495731 -0.000030 2 1 0 -4.752903 2.523605 0.000015 3 1 0 -4.753074 0.981901 -0.890183 4 1 0 -4.753097 0.981811 0.890062 5 6 0 -1.958629 -0.216848 0.000030 6 1 0 -2.319003 -0.739464 -0.890076 7 1 0 -0.865369 -0.225673 -0.000002 8 1 0 -2.318948 -0.739419 0.890184 9 6 0 -1.958689 2.351997 1.483057 10 1 0 -0.865437 2.356385 1.490745 11 1 0 -2.319027 3.384175 1.490452 12 1 0 -2.319120 1.842546 2.380742 13 6 0 -1.958640 2.351963 -1.483057 14 1 0 -0.865389 2.357814 -1.489874 15 1 0 -2.317668 1.841522 -2.380741 16 1 0 -2.320354 3.383653 -1.491323 17 15 0 -2.564005 1.495647 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093292 1.780255 0.000000 4 H 1.093292 1.780256 1.780245 0.000000 5 C 2.966118 3.913828 3.168343 3.168279 0.000000 6 H 3.168217 4.166983 2.981241 3.472245 1.093291 7 H 3.913899 4.761454 4.167122 4.167092 1.093296 8 H 3.168268 4.166997 3.472408 2.981227 1.093291 9 C 2.966038 3.168043 3.913825 3.168244 2.966198 10 H 3.913827 4.166849 4.761487 4.167034 3.168411 11 H 3.168119 2.980895 4.166885 3.472249 3.913899 12 H 3.168153 3.472031 4.166989 2.981146 3.168413 13 C 2.966038 3.168102 3.168191 3.913822 2.966199 14 H 3.913829 4.166536 4.167357 4.761486 3.169206 15 H 3.168941 3.473271 2.981932 4.167562 3.167628 16 H 3.167326 2.980112 3.471010 4.166302 3.913896 17 P 1.816386 2.418258 2.418343 2.418338 1.816348 6 7 8 9 10 6 H 0.000000 7 H 1.780243 0.000000 8 H 1.780260 1.780241 0.000000 9 C 3.913913 3.168468 3.168302 0.000000 10 H 4.167187 2.981501 3.472373 1.093288 0.000000 11 H 4.761440 4.167202 4.167055 1.093293 1.780246 12 H 4.167135 3.472587 2.981326 1.093292 1.780258 13 C 3.168345 3.168422 3.913916 2.966115 3.168377 14 H 3.473598 2.982301 4.167777 3.167595 2.980619 15 H 2.980533 3.471366 4.166559 3.913872 4.166829 16 H 4.166724 4.167523 4.761439 3.168921 3.473442 17 P 2.418260 2.418327 2.418264 1.816371 2.418331 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168138 3.913872 0.000000 14 H 3.471142 4.166593 1.093288 0.000000 15 H 4.167243 4.761483 1.093292 1.780257 0.000000 16 H 2.981776 4.167481 1.093293 1.780245 1.780235 17 P 2.418264 2.418313 1.816371 2.418337 2.418313 16 17 16 H 0.000000 17 P 2.418259 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): 3.3091833 3.3090593 3.3089430 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 262.6819154277 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= 0.000003 0.000002 0.000007 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011708 A.U. after 5 cycles NFock= 5 Conv=0.48D-09 -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 -0.000002667 0.000000162 -0.000001236 2 1 0.000000372 0.000000919 0.000000217 3 1 -0.000000332 0.000001251 -0.000000017 4 1 -0.000000357 0.000000888 -0.000000195 5 6 0.000000395 -0.000001548 0.000001212 6 1 -0.000001150 -0.000000304 0.000000205 7 1 -0.000000862 -0.000000968 -0.000000250 8 1 -0.000000771 -0.000000150 0.000000022 9 6 -0.000000213 0.000001724 0.000001858 10 1 0.000000342 0.000000252 -0.000000396 11 1 0.000000049 -0.000000470 0.000000656 12 1 0.000001126 -0.000000620 0.000000037 13 6 0.000001802 0.000000338 -0.000001827 14 1 0.000000342 -0.000002869 -0.000001374 15 1 -0.000001823 0.000001475 -0.000000039 16 1 0.000002992 0.000000590 0.000001134 17 15 0.000000756 -0.000000669 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002992 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002984 RMS 0.000000825 Search for a local minimum. Step number 9 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 8 9 DE= -9.45D-10 DEPred=-4.34D-10 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.83D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00322 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08313 0.08506 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08507 0.08507 0.08508 Eigenvalues --- 0.12492 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16259 0.16259 0.35084 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 0.47012 0.64820 0.64821 0.64881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 3.10698 0.00000 -2.39059 0.30185 -0.01824 Iteration 1 RMS(Cart)= 0.00017497 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06603 R2 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06603 R3 2.06602 0.00000 0.00001 -0.00001 0.00001 2.06603 R4 3.43247 0.00000 -0.00004 0.00001 -0.00003 3.43244 R5 2.06602 0.00000 0.00001 -0.00001 0.00001 2.06603 R6 2.06603 0.00000 0.00001 -0.00001 0.00001 2.06603 R7 2.06602 0.00000 0.00001 -0.00001 0.00001 2.06603 R8 3.43240 0.00000 -0.00006 0.00000 -0.00006 3.43234 R9 2.06601 0.00000 0.00001 -0.00001 0.00001 2.06602 R10 2.06602 0.00000 0.00001 -0.00001 0.00001 2.06603 R11 2.06602 0.00000 0.00001 -0.00001 0.00001 2.06603 R12 3.43244 0.00000 -0.00005 0.00000 -0.00004 3.43240 R13 2.06601 0.00000 0.00001 -0.00001 0.00000 2.06602 R14 2.06602 0.00000 0.00001 -0.00001 0.00001 2.06603 R15 2.06602 0.00000 0.00001 -0.00001 0.00001 2.06603 R16 3.43244 0.00000 -0.00005 0.00000 -0.00004 3.43240 A1 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A2 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A3 1.91853 0.00000 0.00000 0.00001 0.00000 1.91853 A4 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A5 1.91864 0.00000 -0.00001 0.00000 0.00000 1.91864 A6 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A7 1.90258 0.00000 0.00000 -0.00001 0.00000 1.90258 A8 1.90261 0.00000 0.00000 -0.00001 0.00000 1.90261 A9 1.91858 0.00000 0.00000 0.00001 0.00000 1.91858 A10 1.90258 0.00000 0.00000 -0.00001 0.00000 1.90258 A11 1.91866 0.00000 0.00000 0.00001 0.00001 1.91867 A12 1.91859 0.00000 -0.00001 0.00001 0.00000 1.91859 A13 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A14 1.90261 0.00000 0.00001 -0.00001 0.00000 1.90261 A15 1.91865 0.00000 0.00000 0.00001 0.00001 1.91866 A16 1.90257 0.00000 0.00000 -0.00001 0.00000 1.90257 A17 1.91856 0.00000 -0.00001 0.00000 -0.00001 1.91855 A18 1.91862 0.00000 -0.00001 0.00001 0.00000 1.91862 A19 1.90261 0.00000 0.00001 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A21 1.91865 0.00000 0.00000 0.00001 0.00001 1.91866 A22 1.90257 0.00000 0.00000 -0.00001 0.00000 1.90257 A23 1.91862 0.00000 -0.00001 0.00001 0.00000 1.91862 A24 1.91855 0.00000 -0.00001 0.00000 -0.00001 1.91854 A25 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91054 0.00000 0.00000 0.00000 -0.00001 1.91053 A27 1.91054 0.00000 0.00000 0.00000 -0.00001 1.91053 A28 1.91072 0.00000 0.00001 0.00000 0.00001 1.91073 A29 1.91073 0.00000 0.00001 0.00000 0.00001 1.91074 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14153 0.00000 -0.00002 -0.00002 -0.00004 3.14149 D2 1.04708 0.00000 -0.00002 -0.00002 -0.00004 1.04703 D3 -1.04720 0.00000 -0.00002 -0.00002 -0.00003 -1.04723 D4 -1.04728 0.00000 -0.00002 -0.00002 -0.00004 -1.04731 D5 3.14146 0.00000 -0.00002 -0.00002 -0.00004 3.14141 D6 1.04718 0.00000 -0.00001 -0.00002 -0.00003 1.04715 D7 1.04715 0.00000 -0.00002 -0.00002 -0.00004 1.04711 D8 -1.04730 0.00000 -0.00002 -0.00002 -0.00004 -1.04734 D9 -3.14158 0.00000 -0.00002 -0.00002 -0.00003 3.14157 D10 1.04715 0.00000 -0.00002 -0.00002 -0.00005 1.04710 D11 3.14149 0.00000 -0.00003 -0.00003 -0.00005 3.14144 D12 -1.04720 0.00000 -0.00002 -0.00002 -0.00004 -1.04724 D13 3.14154 0.00000 -0.00002 -0.00002 -0.00004 3.14150 D14 -1.04730 0.00000 -0.00002 -0.00003 -0.00005 -1.04735 D15 1.04720 0.00000 -0.00002 -0.00002 -0.00004 1.04716 D16 -1.04724 0.00000 -0.00002 -0.00002 -0.00004 -1.04729 D17 1.04710 0.00000 -0.00002 -0.00003 -0.00005 1.04705 D18 -3.14159 0.00000 -0.00002 -0.00002 -0.00004 3.14156 D19 -3.14158 0.00000 0.00009 0.00011 0.00020 -3.14139 D20 1.04720 0.00000 0.00009 0.00011 0.00020 1.04740 D21 -1.04736 0.00000 0.00008 0.00010 0.00018 -1.04718 D22 -1.04720 0.00000 0.00009 0.00011 0.00020 -1.04700 D23 3.14159 0.00000 0.00009 0.00011 0.00020 -3.14140 D24 1.04703 0.00000 0.00008 0.00010 0.00018 1.04721 D25 1.04715 0.00000 0.00008 0.00010 0.00019 1.04733 D26 -1.04725 0.00000 0.00009 0.00011 0.00019 -1.04706 D27 3.14137 0.00000 0.00008 0.00010 0.00017 3.14154 D28 3.13995 0.00000 0.00019 0.00024 0.00043 3.14038 D29 -1.04884 0.00000 0.00019 0.00023 0.00043 -1.04841 D30 1.04572 0.00000 0.00020 0.00024 0.00044 1.04617 D31 -1.04878 0.00000 0.00020 0.00024 0.00044 -1.04834 D32 1.04562 0.00000 0.00020 0.00024 0.00043 1.04605 D33 3.14018 0.00000 0.00021 0.00024 0.00045 3.14063 D34 1.04556 0.00000 0.00019 0.00024 0.00043 1.04599 D35 3.13996 0.00000 0.00019 0.00023 0.00043 3.14038 D36 -1.04867 0.00000 0.00020 0.00024 0.00044 -1.04822 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000734 0.000060 NO RMS Displacement 0.000175 0.000040 NO Predicted change in Energy=-3.897303D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380361 1.495709 -0.000065 2 1 0 -4.752884 2.523582 0.000000 3 1 0 -4.753022 0.981896 -0.890241 4 1 0 -4.753080 0.981761 0.890009 5 6 0 -1.958621 -0.216821 0.000064 6 1 0 -2.319013 -0.739468 -0.890020 7 1 0 -0.865358 -0.225650 0.000007 8 1 0 -2.318920 -0.739371 0.890243 9 6 0 -1.958733 2.352013 1.483039 10 1 0 -0.865479 2.356595 1.490663 11 1 0 -2.319253 3.384130 1.490499 12 1 0 -2.319024 1.842462 2.380725 13 6 0 -1.958627 2.351941 -1.483038 14 1 0 -0.865373 2.357426 -1.490069 15 1 0 -2.318007 1.841747 -2.380726 16 1 0 -2.319998 3.383756 -1.491091 17 15 0 -2.563992 1.495640 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093296 0.000000 3 H 1.093295 1.780260 0.000000 4 H 1.093295 1.780260 1.780250 0.000000 5 C 2.966072 3.913785 3.168318 3.168218 0.000000 6 H 3.168152 4.166936 2.981189 3.472148 1.093294 7 H 3.913863 4.761421 4.167090 4.167053 1.093299 8 H 3.168244 4.166962 3.472425 2.981180 1.093294 9 C 2.965996 3.167983 3.913787 3.168226 2.966163 10 H 3.913795 4.166759 4.761459 4.167061 3.168488 11 H 3.167977 2.980719 4.166759 3.472100 3.913860 12 H 3.168203 3.472096 4.167030 2.981220 3.168294 13 C 2.965997 3.168081 3.168134 3.913785 2.966164 14 H 3.913797 4.166612 4.167216 4.761459 3.168980 15 H 3.168689 3.472950 2.981642 4.167357 3.167810 16 H 3.167487 2.980300 3.471247 4.166426 3.913859 17 P 1.816368 2.418245 2.418328 2.418325 1.816315 6 7 8 9 10 6 H 0.000000 7 H 1.780245 0.000000 8 H 1.780262 1.780245 0.000000 9 C 3.913881 3.168469 3.168249 0.000000 10 H 4.167256 2.981618 3.472464 1.093290 0.000000 11 H 4.761400 4.167240 4.166962 1.093296 1.780250 12 H 4.167029 3.472470 2.981174 1.093295 1.780263 13 C 3.168337 3.168381 3.913883 2.966077 3.168264 14 H 3.473309 2.982047 4.167593 3.167781 2.980732 15 H 2.980751 3.471629 4.166702 3.913838 4.166840 16 H 4.166805 4.167393 4.761400 3.168667 3.472973 17 P 2.418235 2.418305 2.418237 1.816348 2.418319 11 12 13 14 15 11 H 0.000000 12 H 1.780237 0.000000 13 C 3.168184 3.913838 0.000000 14 H 3.471553 4.166694 1.093290 0.000000 15 H 4.167173 4.761451 1.093295 1.780263 0.000000 16 H 2.981590 4.167319 1.093296 1.780249 1.780237 17 P 2.418239 2.418295 1.816348 2.418323 2.418295 16 17 16 H 0.000000 17 P 2.418236 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): 3.3092650 3.3091373 3.3090131 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 262.6844483354 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= 0.000021 0.000019 0.000057 Rot= 1.000000 0.000003 0.000004 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011712 A.U. after 6 cycles NFock= 6 Conv=0.82D-09 -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 -0.000009819 0.000000143 -0.000000553 2 1 0.000000347 -0.000000829 -0.000000056 3 1 -0.000000386 0.000002034 0.000001603 4 1 -0.000000403 0.000002022 -0.000001642 5 6 0.000004915 -0.000013901 0.000000540 6 1 -0.000000152 0.000000152 0.000001692 7 1 -0.000002631 -0.000001317 0.000000028 8 1 -0.000000121 0.000000165 -0.000001659 9 6 0.000003365 0.000005681 0.000009361 10 1 -0.000001297 0.000000052 0.000000269 11 1 0.000001416 -0.000001831 0.000001032 12 1 0.000001867 0.000000646 -0.000001003 13 6 0.000004259 0.000005085 -0.000009369 14 1 -0.000001272 -0.000001880 -0.000001357 15 1 0.000000173 0.000001847 0.000001005 16 1 0.000003246 -0.000001200 0.000000061 17 15 -0.000003506 0.000003132 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013901 RMS 0.000003611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014720 RMS 0.000002846 Search for a local minimum. Step number 10 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 8 9 10 DE= -4.66D-09 DEPred=-3.90D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.44D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00190 0.04604 0.04604 0.04606 0.08312 Eigenvalues --- 0.08312 0.08323 0.08506 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08507 0.08507 0.08512 Eigenvalues --- 0.12111 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16259 0.16260 0.29056 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 0.43897 0.64821 0.64821 0.65241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.23564592D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.55174 -3.01517 0.00000 1.47681 -0.01338 Iteration 1 RMS(Cart)= 0.00022239 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R2 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43244 0.00001 0.00007 -0.00001 0.00006 3.43250 R5 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R7 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43234 0.00001 0.00004 0.00001 0.00004 3.43238 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R11 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43240 0.00001 0.00006 0.00000 0.00005 3.43245 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R16 3.43240 0.00001 0.00006 0.00000 0.00005 3.43245 A1 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90261 A2 1.90260 0.00000 0.00001 -0.00001 0.00000 1.90260 A3 1.91853 0.00000 -0.00001 0.00001 0.00000 1.91853 A4 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A5 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A6 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91863 A7 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A8 1.90261 0.00000 0.00000 -0.00001 0.00000 1.90261 A9 1.91858 0.00000 -0.00001 0.00001 0.00000 1.91858 A10 1.90258 0.00000 0.00001 0.00000 0.00000 1.90258 A11 1.91867 0.00000 0.00000 0.00000 0.00000 1.91867 A12 1.91859 0.00000 -0.00001 0.00001 0.00000 1.91858 A13 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A14 1.90261 0.00000 0.00001 -0.00001 0.00000 1.90262 A15 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A16 1.90257 0.00000 0.00001 0.00000 0.00000 1.90257 A17 1.91855 0.00000 -0.00002 0.00001 -0.00001 1.91854 A18 1.91862 0.00000 -0.00001 0.00001 0.00000 1.91862 A19 1.90261 0.00000 0.00001 -0.00001 0.00000 1.90262 A20 1.90259 0.00000 0.00001 -0.00001 0.00000 1.90259 A21 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A22 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A23 1.91862 0.00000 -0.00001 0.00001 0.00000 1.91862 A24 1.91854 0.00000 -0.00001 0.00001 0.00000 1.91854 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91053 0.00000 -0.00001 0.00000 0.00000 1.91053 A27 1.91053 0.00000 -0.00001 0.00000 0.00000 1.91053 A28 1.91073 0.00000 0.00001 -0.00001 0.00001 1.91074 A29 1.91074 0.00000 0.00001 -0.00001 0.00001 1.91074 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14149 0.00000 -0.00005 0.00000 -0.00004 3.14145 D2 1.04703 0.00000 -0.00005 0.00001 -0.00005 1.04699 D3 -1.04723 0.00000 -0.00004 0.00000 -0.00004 -1.04728 D4 -1.04731 0.00000 -0.00005 0.00000 -0.00004 -1.04736 D5 3.14141 0.00000 -0.00005 0.00000 -0.00005 3.14137 D6 1.04715 0.00000 -0.00004 0.00000 -0.00004 1.04710 D7 1.04711 0.00000 -0.00005 0.00000 -0.00004 1.04707 D8 -1.04734 0.00000 -0.00005 0.00001 -0.00005 -1.04739 D9 3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14153 D10 1.04710 0.00000 -0.00005 0.00000 -0.00005 1.04705 D11 3.14144 0.00000 -0.00006 0.00001 -0.00006 3.14138 D12 -1.04724 0.00000 -0.00005 0.00000 -0.00005 -1.04728 D13 3.14150 0.00000 -0.00005 0.00000 -0.00005 3.14145 D14 -1.04735 0.00000 -0.00006 0.00001 -0.00006 -1.04741 D15 1.04716 0.00000 -0.00005 0.00000 -0.00005 1.04711 D16 -1.04729 0.00000 -0.00005 0.00000 -0.00005 -1.04734 D17 1.04705 0.00000 -0.00006 0.00000 -0.00005 1.04700 D18 3.14156 0.00000 -0.00004 0.00000 -0.00005 3.14152 D19 -3.14139 0.00000 0.00024 0.00001 0.00025 -3.14114 D20 1.04740 0.00000 0.00024 0.00001 0.00025 1.04765 D21 -1.04718 0.00000 0.00022 0.00002 0.00024 -1.04694 D22 -1.04700 0.00000 0.00024 0.00001 0.00025 -1.04675 D23 -3.14140 0.00000 0.00024 0.00001 0.00025 -3.14115 D24 1.04721 0.00000 0.00022 0.00002 0.00024 1.04745 D25 1.04733 0.00000 0.00023 0.00001 0.00024 1.04758 D26 -1.04706 0.00000 0.00024 0.00001 0.00025 -1.04681 D27 3.14154 0.00000 0.00021 0.00002 0.00024 -3.14140 D28 3.14038 0.00000 0.00053 0.00003 0.00055 3.14093 D29 -1.04841 0.00000 0.00052 0.00003 0.00055 -1.04786 D30 1.04617 0.00000 0.00054 0.00002 0.00056 1.04673 D31 -1.04834 0.00000 0.00053 0.00002 0.00056 -1.04779 D32 1.04605 0.00000 0.00053 0.00002 0.00055 1.04661 D33 3.14063 0.00000 0.00055 0.00001 0.00056 3.14120 D34 1.04599 0.00000 0.00053 0.00003 0.00055 1.04654 D35 3.14038 0.00000 0.00052 0.00003 0.00055 3.14094 D36 -1.04822 0.00000 0.00054 0.00002 0.00056 -1.04766 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000907 0.000060 NO RMS Displacement 0.000222 0.000040 NO Predicted change in Energy=-1.512329D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380386 1.495682 -0.000108 2 1 0 -4.752918 2.523549 -0.000023 3 1 0 -4.753013 0.981890 -0.890307 4 1 0 -4.753118 0.981705 0.889940 5 6 0 -1.958587 -0.216840 0.000107 6 1 0 -2.318997 -0.739520 -0.889948 7 1 0 -0.865327 -0.225658 0.000023 8 1 0 -2.318860 -0.739361 0.890311 9 6 0 -1.958771 2.352060 1.483062 10 1 0 -0.865519 2.356881 1.490593 11 1 0 -2.319518 3.384095 1.490613 12 1 0 -2.318875 1.842375 2.380746 13 6 0 -1.958594 2.351938 -1.483061 14 1 0 -0.865342 2.356947 -1.490354 15 1 0 -2.318415 1.842056 -2.380746 16 1 0 -2.319518 3.383910 -1.490848 17 15 0 -2.563985 1.495636 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093292 1.780258 0.000000 4 H 1.093292 1.780258 1.780248 0.000000 5 C 2.966115 3.913824 3.168376 3.168235 0.000000 6 H 3.168165 4.166961 2.981223 3.472113 1.093292 7 H 3.913905 4.761461 4.167129 4.167085 1.093296 8 H 3.168304 4.167003 3.472521 2.981221 1.093292 9 C 2.966041 3.167998 3.913827 3.168287 2.966210 10 H 3.913840 4.166724 4.761502 4.167171 3.168657 11 H 3.167890 2.980600 4.166686 3.471987 3.913900 12 H 3.168358 3.472265 4.167164 2.981408 3.168219 13 C 2.966041 3.168139 3.168150 3.913827 2.966211 14 H 3.913840 4.166785 4.167113 4.761502 3.168760 15 H 3.168459 3.472619 2.981369 4.167178 3.168120 16 H 3.167788 2.980640 3.471635 4.166671 3.913900 17 P 1.816401 2.418271 2.418352 2.418351 1.816337 6 7 8 9 10 6 H 0.000000 7 H 1.780242 0.000000 8 H 1.780259 1.780242 0.000000 9 C 3.913925 3.168542 3.168265 0.000000 10 H 4.167406 2.981830 3.472643 1.093288 0.000000 11 H 4.761436 4.167355 4.166923 1.093294 1.780247 12 H 4.166968 3.472377 2.981066 1.093293 1.780261 13 C 3.168405 3.168403 3.913926 2.966124 3.168195 14 H 3.472998 2.981791 4.167422 3.168094 2.980948 15 H 2.981110 3.472026 4.166956 3.913881 4.166919 16 H 4.166984 4.167295 4.761436 3.168437 3.472447 17 P 2.418254 2.418325 2.418254 1.816376 2.418346 11 12 13 14 15 11 H 0.000000 12 H 1.780235 0.000000 13 C 3.168336 3.913881 0.000000 14 H 3.472150 4.166888 1.093288 0.000000 15 H 4.167170 4.761491 1.093293 1.780262 0.000000 16 H 2.981461 4.167201 1.093294 1.780247 1.780234 17 P 2.418258 2.418317 1.816376 2.418347 2.418318 16 17 16 H 0.000000 17 P 2.418257 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): 3.3091782 3.3090495 3.3089208 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 262.6814729090 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= 0.000022 0.000028 0.000072 Rot= 1.000000 0.000004 0.000005 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011717 A.U. after 6 cycles NFock= 6 Conv=0.86D-09 -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 0.000002544 0.000000383 0.000000193 2 1 0.000000411 0.000000617 -0.000000340 3 1 -0.000000299 0.000001107 0.000000475 4 1 -0.000000304 0.000001558 -0.000000255 5 6 0.000001737 -0.000005909 -0.000000194 6 1 -0.000000622 0.000000168 0.000000299 7 1 -0.000001311 -0.000000584 0.000000326 8 1 -0.000001050 0.000000003 -0.000000542 9 6 0.000000582 -0.000000067 0.000000403 10 1 0.000000032 -0.000000756 -0.000000039 11 1 0.000001170 -0.000000541 0.000000303 12 1 0.000000814 -0.000000129 -0.000000271 13 6 0.000000263 0.000000193 -0.000000447 14 1 0.000000065 -0.000001114 -0.000000155 15 1 0.000000631 -0.000000001 0.000000274 16 1 0.000001519 -0.000000451 -0.000000115 17 15 -0.000006180 0.000005523 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005545 RMS 0.000000738 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -4.48D-09 DEPred=-1.51D-09 R= 2.97D+00 Trust test= 2.97D+00 RLast= 1.84D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00159 0.04604 0.04604 0.04617 0.08312 Eigenvalues --- 0.08312 0.08356 0.08506 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08507 0.08507 0.08525 Eigenvalues --- 0.12023 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16259 0.16263 0.24138 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.40869 0.64821 0.64821 0.65497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.97724755D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.42828 -0.97229 1.01794 0.00000 -0.47393 Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43250 0.00000 0.00000 0.00000 0.00000 3.43250 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43238 0.00001 0.00001 0.00001 0.00001 3.43239 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43245 0.00000 0.00000 0.00000 0.00000 3.43246 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06603 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43245 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90261 0.00000 0.00000 0.00000 0.00000 1.90260 A2 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A3 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A4 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A5 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A6 1.91863 0.00000 0.00000 0.00000 0.00000 1.91864 A7 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A8 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A9 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.91867 0.00000 0.00000 0.00000 0.00000 1.91867 A12 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A13 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A15 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A16 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A17 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A18 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A19 1.90262 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A22 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A23 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A24 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91053 0.00000 0.00000 0.00000 0.00000 1.91053 A27 1.91053 0.00000 0.00000 0.00000 0.00000 1.91053 A28 1.91074 0.00000 0.00000 0.00000 -0.00001 1.91074 A29 1.91074 0.00000 0.00000 0.00000 -0.00001 1.91074 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D2 1.04699 0.00000 0.00000 0.00001 0.00000 1.04699 D3 -1.04728 0.00000 0.00000 0.00000 0.00000 -1.04728 D4 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D5 3.14137 0.00000 0.00000 0.00001 0.00000 3.14137 D6 1.04710 0.00000 0.00000 0.00000 0.00000 1.04710 D7 1.04707 0.00000 0.00000 0.00000 0.00000 1.04707 D8 -1.04739 0.00000 0.00000 0.00001 0.00000 -1.04739 D9 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D10 1.04705 0.00000 0.00000 0.00000 0.00000 1.04705 D11 3.14138 0.00000 0.00000 0.00001 0.00000 3.14138 D12 -1.04728 0.00000 0.00000 0.00000 0.00000 -1.04729 D13 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D14 -1.04741 0.00000 0.00000 0.00001 0.00000 -1.04740 D15 1.04711 0.00000 0.00000 0.00000 0.00000 1.04711 D16 -1.04734 0.00000 0.00000 0.00000 0.00000 -1.04734 D17 1.04700 0.00000 0.00000 0.00001 0.00000 1.04700 D18 3.14152 0.00000 0.00000 0.00000 0.00000 3.14151 D19 -3.14114 0.00000 0.00002 0.00000 0.00002 -3.14112 D20 1.04765 0.00000 0.00002 0.00000 0.00002 1.04767 D21 -1.04694 0.00000 0.00002 0.00001 0.00003 -1.04691 D22 -1.04675 0.00000 0.00002 0.00000 0.00002 -1.04673 D23 -3.14115 0.00000 0.00002 0.00000 0.00002 -3.14113 D24 1.04745 0.00000 0.00002 0.00001 0.00003 1.04748 D25 1.04758 0.00000 0.00002 0.00001 0.00003 1.04761 D26 -1.04681 0.00000 0.00002 0.00000 0.00002 -1.04679 D27 -3.14140 0.00000 0.00002 0.00001 0.00004 -3.14137 D28 3.14093 0.00000 0.00005 0.00001 0.00006 3.14099 D29 -1.04786 0.00000 0.00005 0.00001 0.00006 -1.04780 D30 1.04673 0.00000 0.00005 0.00000 0.00005 1.04678 D31 -1.04779 0.00000 0.00005 0.00001 0.00005 -1.04774 D32 1.04661 0.00000 0.00005 0.00001 0.00005 1.04666 D33 3.14120 0.00000 0.00004 0.00000 0.00004 3.14124 D34 1.04654 0.00000 0.00005 0.00001 0.00006 1.04660 D35 3.14094 0.00000 0.00005 0.00001 0.00006 3.14099 D36 -1.04766 0.00000 0.00005 0.00000 0.00005 -1.04761 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000101 0.000060 NO RMS Displacement 0.000023 0.000040 YES Predicted change in Energy=-8.427117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380392 1.495681 -0.000112 2 1 0 -4.752928 2.523546 -0.000031 3 1 0 -4.753017 0.981886 -0.890310 4 1 0 -4.753126 0.981706 0.889936 5 6 0 -1.958583 -0.216839 0.000110 6 1 0 -2.318986 -0.739523 -0.889944 7 1 0 -0.865323 -0.225648 0.000030 8 1 0 -2.318854 -0.739361 0.890313 9 6 0 -1.958775 2.352063 1.483064 10 1 0 -0.865524 2.356904 1.490579 11 1 0 -2.319540 3.384091 1.490633 12 1 0 -2.318854 1.842361 2.380747 13 6 0 -1.958592 2.351937 -1.483063 14 1 0 -0.865340 2.356894 -1.490376 15 1 0 -2.318451 1.842082 -2.380747 16 1 0 -2.319466 3.383925 -1.490831 17 15 0 -2.563992 1.495640 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093292 1.780256 0.000000 4 H 1.093292 1.780256 1.780246 0.000000 5 C 2.966123 3.913832 3.168384 3.168245 0.000000 6 H 3.168175 4.166970 2.981234 3.472124 1.093291 7 H 3.913909 4.761464 4.167135 4.167092 1.093295 8 H 3.168313 4.167012 3.472530 2.981234 1.093291 9 C 2.966046 3.168006 3.913831 3.168292 2.966212 10 H 3.913842 4.166724 4.761502 4.167180 3.168664 11 H 3.167889 2.980602 4.166687 3.471978 3.913904 12 H 3.168378 3.472295 4.167179 2.981430 3.168207 13 C 2.966047 3.168145 3.168155 3.913832 2.966213 14 H 3.913842 4.166802 4.167104 4.761502 3.168727 15 H 3.168441 3.472590 2.981351 4.167165 3.168145 16 H 3.167827 2.980683 3.471684 4.166703 3.913904 17 P 1.816400 2.418270 2.418351 2.418351 1.816344 6 7 8 9 10 6 H 0.000000 7 H 1.780241 0.000000 8 H 1.780258 1.780241 0.000000 9 C 3.913927 3.168537 3.168267 0.000000 10 H 4.167410 2.981830 3.472657 1.093288 0.000000 11 H 4.761443 4.167356 4.166922 1.093293 1.780246 12 H 4.166959 3.472352 2.981054 1.093292 1.780259 13 C 3.168406 3.168398 3.913927 2.966127 3.168181 14 H 3.472952 2.981749 4.167394 3.168118 2.980955 15 H 2.981137 3.472058 4.166975 3.913884 4.166918 16 H 4.167000 4.167279 4.761443 3.168420 3.472394 17 P 2.418260 2.418328 2.418260 1.816378 2.418346 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168358 3.913884 0.000000 14 H 3.472210 4.166898 1.093288 0.000000 15 H 4.167178 4.761494 1.093292 1.780259 0.000000 16 H 2.981463 4.167197 1.093293 1.780246 1.780234 17 P 2.418262 2.418319 1.816378 2.418346 2.418319 16 17 16 H 0.000000 17 P 2.418262 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): 3.3091666 3.3090407 3.3089163 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 262.6812126411 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= -0.000002 0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011717 A.U. after 5 cycles NFock= 5 Conv=0.79D-09 -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 0.000002514 0.000000636 0.000000180 2 1 0.000000386 0.000001085 -0.000000321 3 1 -0.000000306 0.000000791 0.000000082 4 1 -0.000000307 0.000001287 0.000000185 5 6 0.000000430 -0.000003249 -0.000000183 6 1 -0.000000802 0.000000031 -0.000000172 7 1 -0.000000792 -0.000000584 0.000000314 8 1 -0.000001273 -0.000000145 -0.000000111 9 6 0.000000440 -0.000000611 -0.000000365 10 1 0.000000476 -0.000000776 -0.000000118 11 1 0.000000869 -0.000000104 0.000000138 12 1 0.000000414 -0.000000317 0.000000043 13 6 0.000000146 -0.000000377 0.000000331 14 1 0.000000492 -0.000000946 0.000000025 15 1 0.000000321 -0.000000252 -0.000000041 16 1 0.000001033 -0.000000061 -0.000000045 17 15 -0.000004042 0.000003592 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004042 RMS 0.000001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002910 RMS 0.000000445 Search for a local minimum. Step number 12 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 8 9 10 11 12 DE= -1.70D-10 DEPred=-8.43D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.83D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.03158 0.04604 0.04604 0.06652 Eigenvalues --- 0.08312 0.08313 0.08475 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08507 0.08507 0.08509 Eigenvalues --- 0.12287 0.15492 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16229 0.16259 0.25586 Eigenvalues --- 0.37183 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.41094 0.50384 0.64821 0.64824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.74885759D-11. DidBck=F Rises=F RFO-DIIS coefs: 3.05605 -2.63455 2.15931 -9.98726 8.40645 Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43250 0.00000 -0.00001 0.00000 -0.00001 3.43249 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R6 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43239 0.00000 0.00002 0.00000 0.00002 3.43241 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 R13 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R16 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 A1 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A2 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A3 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 A4 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A5 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A6 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A7 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A8 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A9 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A10 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A11 1.91867 0.00000 -0.00001 0.00000 -0.00001 1.91866 A12 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A13 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A14 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A15 1.91866 0.00000 -0.00001 0.00000 -0.00001 1.91865 A16 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A17 1.91854 0.00000 0.00001 0.00000 0.00001 1.91855 A18 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A19 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A21 1.91866 0.00000 -0.00001 0.00000 -0.00001 1.91865 A22 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A23 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A24 1.91854 0.00000 0.00001 0.00000 0.00001 1.91855 A25 1.91063 0.00000 0.00001 0.00000 0.00000 1.91064 A26 1.91053 0.00000 0.00001 0.00000 0.00001 1.91054 A27 1.91053 0.00000 0.00001 0.00000 0.00001 1.91054 A28 1.91074 0.00000 -0.00001 0.00000 -0.00001 1.91072 A29 1.91074 0.00000 -0.00001 0.00000 -0.00001 1.91072 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14145 0.00000 0.00001 0.00000 0.00001 3.14146 D2 1.04699 0.00000 0.00001 0.00000 0.00002 1.04701 D3 -1.04728 0.00000 0.00000 0.00000 0.00001 -1.04727 D4 -1.04736 0.00000 0.00001 0.00000 0.00001 -1.04735 D5 3.14137 0.00000 0.00001 0.00000 0.00002 3.14139 D6 1.04710 0.00000 0.00000 0.00000 0.00001 1.04711 D7 1.04707 0.00000 0.00001 0.00000 0.00001 1.04708 D8 -1.04739 0.00000 0.00001 0.00000 0.00002 -1.04737 D9 3.14153 0.00000 0.00000 0.00000 0.00001 3.14154 D10 1.04705 0.00000 0.00001 0.00000 0.00001 1.04706 D11 3.14138 0.00000 0.00002 0.00000 0.00002 3.14141 D12 -1.04729 0.00000 0.00000 0.00000 0.00001 -1.04728 D13 3.14145 0.00000 0.00001 0.00000 0.00001 3.14146 D14 -1.04740 0.00000 0.00002 0.00000 0.00002 -1.04738 D15 1.04711 0.00000 0.00000 0.00000 0.00001 1.04712 D16 -1.04734 0.00000 0.00001 0.00000 0.00001 -1.04733 D17 1.04700 0.00000 0.00001 0.00000 0.00002 1.04702 D18 3.14151 0.00000 0.00000 0.00000 0.00001 3.14152 D19 -3.14112 0.00000 0.00001 0.00000 0.00001 -3.14111 D20 1.04767 0.00000 0.00000 0.00000 0.00000 1.04768 D21 -1.04691 0.00000 0.00002 0.00000 0.00002 -1.04688 D22 -1.04673 0.00000 0.00001 0.00000 0.00001 -1.04672 D23 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14112 D24 1.04748 0.00000 0.00002 0.00000 0.00002 1.04751 D25 1.04761 0.00000 0.00001 0.00000 0.00002 1.04762 D26 -1.04679 0.00000 0.00001 0.00000 0.00001 -1.04678 D27 -3.14137 0.00000 0.00003 0.00000 0.00003 -3.14134 D28 3.14099 0.00000 0.00002 0.00000 0.00002 3.14101 D29 -1.04780 0.00000 0.00003 0.00000 0.00003 -1.04777 D30 1.04678 0.00000 0.00001 0.00000 0.00001 1.04679 D31 -1.04774 0.00000 0.00001 0.00000 0.00002 -1.04772 D32 1.04666 0.00000 0.00002 0.00000 0.00002 1.04668 D33 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D34 1.04660 0.00000 0.00002 0.00000 0.00002 1.04662 D35 3.14099 0.00000 0.00003 0.00000 0.00003 3.14102 D36 -1.04761 0.00000 0.00001 0.00000 0.00001 -1.04760 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000054 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-5.512326D-11 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) 1.8164 -DE/DX = 0.0 ! ! 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) 1.8163 -DE/DX = 0.0 ! ! 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) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0112 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0111 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9237 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0104 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9298 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9298 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0096 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0115 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9267 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0097 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9315 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9267 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0105 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0118 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.931 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0092 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9245 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9288 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0118 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0105 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.931 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0091 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9288 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9245 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4655 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4655 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4771 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4771 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4709 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9917 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9881 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0046 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0092 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9872 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9945 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9927 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0109 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9964 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9915 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9881 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0051 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9917 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0117 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9951 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.008 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9886 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 179.9954 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -179.9727 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0272 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9834 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.9731 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -179.9732 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0162 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0234 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.9766 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9872 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 179.9652 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0347 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 59.9759 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.0309 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9692 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 179.9798 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 59.9656 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9657 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380392 1.495681 -0.000112 2 1 0 -4.752928 2.523546 -0.000031 3 1 0 -4.753017 0.981886 -0.890310 4 1 0 -4.753126 0.981706 0.889936 5 6 0 -1.958583 -0.216839 0.000110 6 1 0 -2.318986 -0.739523 -0.889944 7 1 0 -0.865323 -0.225648 0.000030 8 1 0 -2.318854 -0.739361 0.890313 9 6 0 -1.958775 2.352063 1.483064 10 1 0 -0.865524 2.356904 1.490579 11 1 0 -2.319540 3.384091 1.490633 12 1 0 -2.318854 1.842361 2.380747 13 6 0 -1.958592 2.351937 -1.483063 14 1 0 -0.865340 2.356894 -1.490376 15 1 0 -2.318451 1.842082 -2.380747 16 1 0 -2.319466 3.383925 -1.490831 17 15 0 -2.563992 1.495640 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093293 0.000000 3 H 1.093292 1.780256 0.000000 4 H 1.093292 1.780256 1.780246 0.000000 5 C 2.966123 3.913832 3.168384 3.168245 0.000000 6 H 3.168175 4.166970 2.981234 3.472124 1.093291 7 H 3.913909 4.761464 4.167135 4.167092 1.093295 8 H 3.168313 4.167012 3.472530 2.981234 1.093291 9 C 2.966046 3.168006 3.913831 3.168292 2.966212 10 H 3.913842 4.166724 4.761502 4.167180 3.168664 11 H 3.167889 2.980602 4.166687 3.471978 3.913904 12 H 3.168378 3.472295 4.167179 2.981430 3.168207 13 C 2.966047 3.168145 3.168155 3.913832 2.966213 14 H 3.913842 4.166802 4.167104 4.761502 3.168727 15 H 3.168441 3.472590 2.981351 4.167165 3.168145 16 H 3.167827 2.980683 3.471684 4.166703 3.913904 17 P 1.816400 2.418270 2.418351 2.418351 1.816344 6 7 8 9 10 6 H 0.000000 7 H 1.780241 0.000000 8 H 1.780258 1.780241 0.000000 9 C 3.913927 3.168537 3.168267 0.000000 10 H 4.167410 2.981830 3.472657 1.093288 0.000000 11 H 4.761443 4.167356 4.166922 1.093293 1.780246 12 H 4.166959 3.472352 2.981054 1.093292 1.780259 13 C 3.168406 3.168398 3.913927 2.966127 3.168181 14 H 3.472952 2.981749 4.167394 3.168118 2.980955 15 H 2.981137 3.472058 4.166975 3.913884 4.166918 16 H 4.167000 4.167279 4.761443 3.168420 3.472394 17 P 2.418260 2.418328 2.418260 1.816378 2.418346 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168358 3.913884 0.000000 14 H 3.472210 4.166898 1.093288 0.000000 15 H 4.167178 4.761494 1.093292 1.780259 0.000000 16 H 2.981463 4.167197 1.093293 1.780246 1.780234 17 P 2.418262 2.418319 1.816378 2.418346 2.418319 16 17 16 H 0.000000 17 P 2.418262 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): 3.3091666 3.3090407 3.3089163 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89087 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11002 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43577 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71621 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50570 1.50577 Alpha virt. eigenvalues -- 1.50586 1.75112 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93272 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96540 2.14680 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47509 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67387 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135750 0.377511 0.377515 0.377515 -0.032268 -0.001796 2 H 0.377511 0.484065 -0.016360 -0.016360 0.001668 0.000006 3 H 0.377515 -0.016360 0.484058 -0.016360 -0.001794 0.000785 4 H 0.377515 -0.016360 -0.016360 0.484058 -0.001795 -0.000137 5 C -0.032268 0.001668 -0.001794 -0.001795 5.135733 0.377513 6 H -0.001796 0.000006 0.000785 -0.000137 0.377513 0.484051 7 H 0.001668 -0.000029 0.000006 0.000006 0.377516 -0.016360 8 H -0.001795 0.000006 -0.000137 0.000785 0.377513 -0.016359 9 C -0.032272 -0.001797 0.001668 -0.001794 -0.032262 0.001668 10 H 0.001668 0.000006 -0.000029 0.000006 -0.001793 0.000006 11 H -0.001798 0.000786 0.000006 -0.000137 0.001668 -0.000029 12 H -0.001794 -0.000137 0.000006 0.000785 -0.001796 0.000006 13 C -0.032272 -0.001796 -0.001795 0.001668 -0.032262 -0.001795 14 H 0.001668 0.000006 0.000006 -0.000029 -0.001793 -0.000137 15 H -0.001794 -0.000137 0.000785 0.000006 -0.001796 0.000785 16 H -0.001798 0.000786 -0.000138 0.000006 0.001668 0.000006 17 P 0.345296 -0.021434 -0.021436 -0.021436 0.345288 -0.021432 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032272 0.001668 -0.001798 -0.001794 2 H -0.000029 0.000006 -0.001797 0.000006 0.000786 -0.000137 3 H 0.000006 -0.000137 0.001668 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001794 0.000006 -0.000137 0.000785 5 C 0.377516 0.377513 -0.032262 -0.001793 0.001668 -0.001796 6 H -0.016360 -0.016359 0.001668 0.000006 -0.000029 0.000006 7 H 0.484049 -0.016360 -0.001793 0.000784 0.000006 -0.000137 8 H -0.016360 0.484051 -0.001796 -0.000137 0.000006 0.000785 9 C -0.001793 -0.001796 5.135742 0.377518 0.377511 0.377514 10 H 0.000784 -0.000137 0.377518 0.484051 -0.016360 -0.016358 11 H 0.000006 0.000006 0.377511 -0.016360 0.484062 -0.016362 12 H -0.000137 0.000785 0.377514 -0.016358 -0.016362 0.484054 13 C -0.001794 0.001668 -0.032267 -0.001796 -0.001795 0.001668 14 H 0.000784 0.000006 -0.001796 0.000786 -0.000137 0.000006 15 H -0.000137 0.000006 0.001668 0.000006 0.000006 -0.000029 16 H 0.000006 -0.000029 -0.001794 -0.000137 0.000784 0.000006 17 P -0.021437 -0.021432 0.345291 -0.021438 -0.021431 -0.021433 13 14 15 16 17 1 C -0.032272 0.001668 -0.001794 -0.001798 0.345296 2 H -0.001796 0.000006 -0.000137 0.000786 -0.021434 3 H -0.001795 0.000006 0.000785 -0.000138 -0.021436 4 H 0.001668 -0.000029 0.000006 0.000006 -0.021436 5 C -0.032262 -0.001793 -0.001796 0.001668 0.345288 6 H -0.001795 -0.000137 0.000785 0.000006 -0.021432 7 H -0.001794 0.000784 -0.000137 0.000006 -0.021437 8 H 0.001668 0.000006 0.000006 -0.000029 -0.021432 9 C -0.032267 -0.001796 0.001668 -0.001794 0.345291 10 H -0.001796 0.000786 0.000006 -0.000137 -0.021438 11 H -0.001795 -0.000137 0.000006 0.000784 -0.021431 12 H 0.001668 0.000006 -0.000029 0.000006 -0.021433 13 C 5.135742 0.377517 0.377514 0.377511 0.345291 14 H 0.377517 0.484051 -0.016358 -0.016360 -0.021438 15 H 0.377514 -0.016358 0.484054 -0.016362 -0.021433 16 H 0.377511 -0.016360 -0.016362 0.484062 -0.021431 17 P 0.345291 -0.021438 -0.021433 -0.021431 13.150633 Mulliken charges: 1 1 C -0.511007 2 H 0.193211 3 H 0.193216 4 H 0.193216 5 C -0.511008 6 H 0.193223 7 H 0.193226 8 H 0.193223 9 C -0.511009 10 H 0.193219 11 H 0.193217 12 H 0.193219 13 C -0.511009 14 H 0.193219 15 H 0.193219 16 H 0.193217 17 P 0.725412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068635 5 C 0.068662 9 C 0.068645 13 C 0.068646 17 P 0.725412 Electronic spatial extent (au): = 2176.4354 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3155 Y= 7.1840 Z= 0.0000 Tot= 14.2577 Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3125 YY= -20.5185 ZZ= -31.2639 XY= -18.4201 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4691 YY= -3.3619 ZZ= -14.1073 XY= -18.4201 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 157.2408 YYY= -125.8337 ZZZ= 0.0000 XYY= 53.7563 XXY= 0.4688 XXZ= -0.0005 XZZ= 81.3086 YZZ= -45.1414 YYZ= 0.0004 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1233.2825 YYYY= -640.3520 ZZZZ= -235.0194 XXXY= 235.1818 XXXZ= 0.0041 YYYX= 322.2057 YYYZ= 0.0019 ZZZX= -0.0008 ZZZY= 0.0006 XXYY= -292.9895 XXZZ= -293.7019 YYZZ= -143.4355 XXYZ= -0.0002 YYXZ= -0.0014 ZZXY= 123.0360 N-N= 2.626812126411D+02 E-N=-1.693579569570D+03 KE= 4.978542998910D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\26 -Jan-2014\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int =ultrafine scf=conver=9\\Title Card Required\\1,1\C,-4.3803920026,1.49 56810161,-0.0001119826\H,-4.7529276315,2.5235460729,-0.0000306205\H,-4 .753016947,0.9818862323,-0.8903098353\H,-4.7531263796,0.9817064873,0.8 899363834\C,-1.9585825425,-0.2168394671,0.0001104234\H,-2.3189855073,- 0.7395229081,-0.8899441776\H,-0.8653225615,-0.2256475511,0.0000299202\ H,-2.3188537646,-0.7393609313,0.8903133686\C,-1.9587753369,2.352063398 5,1.4830643689\H,-0.8655243095,2.3569043791,1.4905790348\H,-2.31954026 81,3.384090779,1.4906327499\H,-2.3188538187,1.842361338,2.3807471799\C ,-1.9585922656,2.3519371732,-1.48306295\H,-0.8653404525,2.3568937771,- 1.4903757899\H,-2.318450973,1.8420821452,-2.3807470096\H,-2.3194658107 ,3.3839251905,-1.4908306776\P,-2.5639921483,1.4956399284,-0.0000002659 \\Version=ES64L-G09RevD.01\HF=-500.8270117\RMSD=7.902e-10\RMSF=1.079e- 06\Dipole=0.0000897,-0.00006,-0.0000002\Quadrupole=12.9878658,-2.49945 42,-10.4884116,-13.6948992,0.0000014,-0.0000023\PG=C01 [X(C4H12P1)]\\@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 24 minutes 2.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 18:37:38 2014.